60
('h', '[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][N-:5][H:19]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '7') -3.02504011299
('l', '[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][N-:5][H:19]', ('5\tsp3\tNone\t2', '3\tsigma\t7\t2'), '7') -9.30662619101

CC[C@@H:20](C)[N+:21](=O)[O-].[NH2-:10]>>CC[C@H:20](C)[NH2:10].[N:21](=O)[O-]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[NH2-:10]>>[H:20][NH2:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_N > σ^*_C-N CC[C@@H:20](C)[N+:21](=O)[O-].[NH2-:10]>>CC[C@H:20](C)[NH2:10].[N:21](=O)[O-] 10=20;20,21=21

123
('h', '[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][N-:10][H:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '7') -4.62608014298
('l', '[H:8][C:3]1=[C:4]([C:1](=[N:2][C:5](=[C:6]1[H:12])[H:11])[Cl:7])[H:9].[H:13][N-:10][H:14]', ('10\tsp3\tNone\t2', '1\tsigma\t7\t2'), '7') -4.81590373643

C1=C[C:20](=NC=C1)[Cl:21].[NH2-:10]>>C1=C[C:20](=NC=C1)[NH2:10].[Cl-:21]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > π^*_C=N C1=C[C:20](=[N:21]C=C1)Cl.[NH2-:10]>>C1=C[C:20]([N-:21]C=C1)([NH2:10])Cl 10=20;20,21=21
n_N > σ^*_C-Cl C1=C[C:20](=NC=C1)[Cl:21].[NH2-:10]>>C1=C[C:20](=NC=C1)[NH2:10].[Cl-:21] 10=20;20,21=21

369
('h', '[H:10][C:6]1=[C:7]([N:8]=[C:9]([C:2](=[C:1]1[H:3])[Cl:4])[H:12])[H:11].[H:13][N-:5][H:14]', ('5\tsp3\tNone\t2', '3\tsigma\t1\t2;2\tsigma\t4\t2'), '7') -0.878352859355
('l', '[H:10][C:6]1=[C:7]([N:8]=[C:9]([C:2](=[C:1]1[H:3])[Cl:4])[H:12])[H:11].[H:13][N-:5][H:14]', ('5\tsp3\tNone\t2', '12\tsigma\t9\t2;2\tpi\t1\t2'), '7') -2.38004284842

[H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=CN=C[C:22]#[C:21]1.[Cl-:23]

[H:20][C:21]1=NC=C[CH:23]=[C:22]1Cl.[NH2-:10]>>[H:20][NH2:10].[CH-:23]1C=CN=[C:21]=[C:22]1Cl
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=CN=C[C:22]#[C:21]1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=C [H:20][C:21]1=NC=C[CH:23]=[C:22]1Cl.[NH2-:10]>>[H:20][NH2:10].[CH-:23]1C=CN=[C:21]=[C:22]1Cl 10=20;20,21=21,22;22,23=23

564
('h', '[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]', ('5\tsp3\tNone\t2', '3\tsigma\t1\t2;2\tsigma\t4\t2'), '7') -1.03685441121
('l', '[H:11][C:7]1=[C:6]([C:2](=[C:1]([N:9]=[C:8]1[H:12])[H:3])[Cl:4])[H:10].[H:13][N-:5][H:14]', ('5\tsp3\tNone\t2', '11\tsigma\t7\t2'), '7') -2.80766846133

[H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23]

[H:20][C:21]1=CC(=CN=C1)Cl.[NH2-:10]>>[H:20][NH2:10].C1=[C-:21]C=NC=C1Cl
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C > σ^*_C-Cl [H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].[NH2-:10]>>[H:20][NH2:10].C1=C[C:22]#[C:21]N=C1.[Cl-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][C:21]1=CC(=CN=C1)Cl.[NH2-:10]>>[H:20][NH2:10].C1=[C-:21]C=NC=C1Cl 10=20;20,21=21

1110
('h', '[H:12][C:4]1=[C:3]([C:7](=[N:6][C:5](=[C-:1]1)[N:8]([H:14])[H:15])[H:13])[H:11].[H:2][N:20]([H:9])[H:10]', ('1\tsp2\tNone\t2', '2\tsigma\t20\t2'), '7') -5.25403991295
('l', '[H:12][C:4]1=[C:3]([C:7](=[N:6][C:5](=[C-:1]1)[N:8]([H:14])[H:15])[H:13])[H:11].[H:2][N:20]([H:9])[H:10]', ('3\tpi\t4\t2;1\tsp2\tNone\t2', '2\tsigma\t20\t2'), '7') -5.78756421533

[H:20][NH2:21].C1=C[C-:10]=C(N=C1)N>>[H:20][C:10]1=C(N=CC=C1)N.[NH2-:21]

[H:20][NH2:21].[CH:10]1=[CH:11][C-:12]=C(N=C1)N>>[H:20][CH:10]1[CH:11]=[C:12]=C(N=C1)N.[NH2-:21]
( 10 sp2 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp2 None 2 20 sigma 21 2 )
n_C > σ^*_H-N [H:20][NH2:21].C1=C[C-:10]=C(N=C1)N>>[H:20][C:10]1=C(N=CC=C1)N.[NH2-:21] 10=20;20,21=21
n_C > π_C=C > σ^*_H-N [H:20][NH2:21].[CH:10]1=[CH:11][C-:12]=C(N=C1)N>>[H:20][CH:10]1[CH:11]=[C:12]=C(N=C1)N.[NH2-:21] 10,11=10,20;12=11;20,21=21

1508
('h', '[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14].[H:16][N-:5][H:17]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '7') -3.23548596425
('l', '[H:13][c:6]1[c:7]([c:8]([n:9][c:1]([c:2]1[H:12])[C:3]([H:4])([H:10])[H:11])[H:15])[H:14].[H:16][N-:5][H:17]', ('5\tsp3\tNone\t2', '1\tpi\t9\t2'), '7') -3.74865700262

C[c:20]1cccc[n:21]1.[NH2-:10]>>C[c:20]1(cccc[n-:21]1)[NH2:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > σ^*_H-C [H:20][CH2:21]c1ccccn1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccccn1 10=20;20,21=21
n_N > π^*_C:N C[c:20]1cccc[n:21]1.[NH2-:10]>>C[c:20]1(cccc[n-:21]1)[NH2:10] 10=20;20,21=21

2138
('h', '[H:11][C:5]1=[C:6]([N-:2][C@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]', ('2\tsp3\tNone\t2', '1\tsigma\t10\t2'), '7') 2.35763954265
('l', '[H:11][C:5]1=[C:6]([N-:2][C@:1]([C:3](=[C:4]1[H:9])[C:7]([H:13])([H:14])[H:15])([H:10])[N:8]([H:16])[H:17])[H:12]', ('2\tsp3\tNone\t2', '1\tsigma\t8\t2'), '7') -2.24729920911

CC1=CC=C[N-:10][C@@H:20]1[NH2:21]>>CC1=CC=C[N:10]=[C@H:20]1.[NH2-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_C-H [H:21][C@:20]1(C(=CC=C[N-:10]1)C)N>>[H-:21].CC1=CC=C[N:10]=[C@@:20]1N 10=20;20,21=21
n_N > σ^*_C-N CC1=CC=C[N-:10][C@@H:20]1[NH2:21]>>CC1=CC=C[N:10]=[C@H:20]1.[NH2-:21] 10=20;20,21=21

2245
('h', '[H:12][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:10])[H:11])[H:15])[H:14])[H:13].[H:16][N-:5][H:17]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '7') -3.0869437318
('l', '[H:12][c:2]1[c:6]([n:7][c:8]([c:9]([c:1]1[C:3]([H:4])([H:10])[H:11])[H:15])[H:14])[H:13].[H:16][N-:5][H:17]', ('5\tsp3\tNone\t2', '15\tsigma\t9\t2;8\tpi\t7\t2'), '7') -3.41503717227

[H:20][CH2:21]c1ccncc1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccncc1

[H:20][c:21]1[cH:22][n:23]ccc1C.[NH2-:10]>>[H:20][NH2:10].[cH:22]=[c:21]c(=cc=[n-:23])C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_N > σ^*_H-C [H:20][CH2:21]c1ccncc1.[NH2-:10]>>[H:20][NH2:10].[CH2-:21]c1ccncc1 10=20;20,21=21
n_N > σ^*_H-C > π^*_C-N [H:20][c:21]1[cH:22][n:23]ccc1C.[NH2-:10]>>[H:20][NH2:10].[cH:22]=[c:21]c(=cc=[n-:23])C 10=20;20,21=21,22;22,23=23

4608
('h', '[H:10][C:6]([H:11])([H:12])[C:3]([H:2])([H:9])[C:4]([C:7]([H:13])([H:14])[H:15])([Br:8])[Br:5].[H:16][N-:1][H:17]', ('1\tsp3\tNone\t2', '2\tsigma\t3\t2;4\tsigma\t5\t2'), '7') -4.95777372518
('l', '[H:10][C:6]([H:11])([H:12])[C:3]([H:2])([H:9])[C:4]([C:7]([H:13])([H:14])[H:15])([Br:8])[Br:5].[H:16][N-:1][H:17]', ('1\tsp3\tNone\t2', '4\tsigma\t8\t2'), '7') -5.88961609618

[H:20][CH:21](C)[C:22](C)(Br)[Br:23].[NH2-:10]>>[H:20][NH2:10].C[CH:21]=[C:22](C)Br.[Br-:23]

CC[C:20](C)([Br:21])Br.[NH2-:10]>>CC[C:20](C)([NH2:10])Br.[Br-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C > σ^*_C-Br [H:20][CH:21](C)[C:22](C)(Br)[Br:23].[NH2-:10]>>[H:20][NH2:10].C[CH:21]=[C:22](C)Br.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-Br CC[C:20](C)([Br:21])Br.[NH2-:10]>>CC[C:20](C)([NH2:10])Br.[Br-:21] 10=20;20,21=21

4645
('h', '[H:2]/[C:3](=[C:4](\\[C:6]([H:8])([H:9])[H:10])/[Br:5])/[C:7]([H:11])([H:12])[H:13].[H:14][N-:1][H:15]', ('1\tsp3\tNone\t2', '2\tsigma\t3\t2;4\tsigma\t5\t2'), '7') -2.4310773893
('l', '[H:2]/[C:3](=[C:4](\\[C:6]([H:8])([H:9])[H:10])/[Br:5])/[C:7]([H:11])([H:12])[H:13].[H:14][N-:1][H:15]', ('1\tsp3\tNone\t2', '11\tsigma\t7\t2'), '7') -3.15118270629
$[H:20]/[C:21](=[C:22](\C)/[Br:23])/C.[NH2-:10]>>[H:20][NH2:10].C[C:22]#[C:21]C.[Br-:23]$ $[H:20][CH2:21]/C=C(/C)\Br.[NH2-:10]>>[H:20][NH2:10].C/C(=C/[CH2-:21])/Br$
[H:20][CH2:21]/C=C(/C)\Br.[NH2-:10]>>[H:20][NH2:10].C/C(=C/[CH2-:21])/Br
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.[NH2-:10]>>[H:20][NH2:10].C[C:22]#[C:21]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]/C=C(/C)\Br.[NH2-:10]>>[H:20][NH2:10].C/C(=C/[CH2-:21])/Br 10=20;20,21=21

5681
('h', '[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Br:4])[H:3])[H:11].[H:17][N-:5][H:18]', ('5\tsp3\tNone\t2', '3\tsigma\t1\t2;2\tsigma\t4\t2'), '7') -0.948631093326
('l', '[H:12][C:7]1=[C:6]([C:1](=[C:2]([C:9](=[C:8]1[H:13])[C:10]([H:14])([H:15])[H:16])[Br:4])[H:3])[H:11].[H:17][N-:5][H:18]', ('5\tsp3\tNone\t2', '2\tsigma\t4\t2'), '7') -5.27835232673

[H:20][C:21]1=[C:22](C(=CC=C1)C)[Br:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Br-:23]

CC1=CC=CC=[C:20]1[Br:21].[NH2-:10]>>CC1=CC=CC=[C:20]1[NH2:10].[Br-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C > σ^*_C-Br [H:20][C:21]1=[C:22](C(=CC=C1)C)[Br:23].[NH2-:10]>>[H:20][NH2:10].CC1=CC=C[C:21]#[C:22]1.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-Br CC1=CC=CC=[C:20]1[Br:21].[NH2-:10]>>CC1=CC=CC=[C:20]1[NH2:10].[Br-:21] 10=20;20,21=21

6553
('h', '[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:10]([H:22])([C:9]#[C-:1])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[Br:13].[Na+:14].[Na+:15]', ('1\tsp\tNone\t2', '2\tsigma\t3\t2;4\tsigma\t5\t2'), '7') -3.28831604812
('l', '[H:17][C:6]([H:18])([C:7]#[C-:8])[C:3]([H:2])([H:16])[C:4]([H:19])([H:20])[Br:5].[H:21][C:10]([H:22])([C:9]#[C-:1])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[Br:13].[Na+:14].[Na+:15]', ('1\tsp\tNone\t2', '4\tsigma\t5\t2'), '7') -7.10458454614

[H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-:10]#CCCCBr.[Na+].[Na+]>>[H:20][C:10]#CCCCBr.[CH2:22]=[CH:21]CC#[C-].[Na+].[Na+].[Br-:23]

[C-]#CCC[CH2:20][Br:21].[C-:10]#CCCCBr.[Na+].[Na+]>>[C-]#CCC[CH2:20][C:10]#CCCCBr.[Na+].[Na+].[Br-:21]
( 10 sp None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp None 2 20 sigma 21 2 )
n_C > σ^*_H-C > σ^*_C-Br [H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-:10]#CCCCBr.[Na+].[Na+]>>[H:20][C:10]#CCCCBr.[CH2:22]=[CH:21]CC#[C-].[Na+].[Na+].[Br-:23] 10=20;20,21=21,22;22,23=23
n_C > σ^*_C-Br [C-]#CCC[CH2:20][Br:21].[C-:10]#CCCCBr.[Na+].[Na+]>>[C-]#CCC[CH2:20][C:10]#CCCCBr.[Na+].[Na+].[Br-:21] 10=20;20,21=21

9705
('h', '[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]', ('4\tpi\t3\t2;2\tpi\t1\t2', '5\tpi\t6\t2'), '8') -3.18830953901
('l', '[H:30][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:31])[H:32])[N+:6]#[N:5])[H:33])[H:34].[H:27][C:4]1=[C:3]([C:2](=[C:1]([C:11](=[C:10]1[H:28])[H:29])[N:8]([C:7]([H:19])([H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:25])[H:26].[Cl-:18]', ('3\tpi\t4\t2', '5\tpi\t6\t2'), '8') -4.86367123412

CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-]

CN(C)C1=C[CH:10]=[CH:11]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)C1=C[CH:10]([CH+:11]C=C1)[N:20]=[N:21]c2ccccc2.[Cl-]
( 10 pi 11 2; 12 pi 13 2 20 pi 21 2 )
( 10 pi 11 2 20 pi 21 2 )
π_C=C > π_C=C > π^*_N#N CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)[C+:13]1[CH:12]=[CH:11][CH:10](C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π^*_N#N CN(C)C1=C[CH:10]=[CH:11]C=C1.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CN(C)C1=C[CH:10]([CH+:11]C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21

10051
('h', '[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]', ('4\tpi\t3\t2;2\tpi\t1\t2', '5\tpi\t6\t2'), '8') -4.09385216769
('l', '[H:17][c:7]1[c:12]([c:11]([c:10]([c:9]([c:8]1[H:18])[H:19])[N+:6]#[N:5])[H:20])[H:21].[H:26][C:4]1=[C:3]([C:2](=[C:1]([C:14](=[C:13]1[H:22])[H:23])[N:15]([H:27])[H:28])[H:24])[H:25].[Cl-:16]', ('13\tpi\t14\t2', '5\tpi\t6\t2'), '8') -4.22424295481

c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-]

c1ccc(cc1)[N+:21]#[N:20].C1=CC=C([CH:11]=[CH:10]1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2C=CC=C([CH+:11]2)N.[Cl-]
( 10 pi 11 2; 12 pi 13 2 20 pi 21 2 )
( 10 pi 11 2 20 pi 21 2 )
π_C=C > π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH:11]=[CH:12][C+:13](C=C2)N.[Cl-] 10,11=10,20;12,13=11,12;20,21=21
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CC=C([CH:11]=[CH:10]1)N.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2C=CC=C([CH+:11]2)N.[Cl-] 10,11=10,20;20,21=21

10238
('h', '[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]', ('10\tsp3\tNone\t2', '3\tsigma\t6\t2;5\tpi\t2\t2;1\tp\tNone\t0'), '8') -18.4022098266
('l', '[H:34][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:33])[H:32])/[N:11]=[N:9]/[C:6]2([C:5](=[C:2]([C+:1]([C:7](=[C:4]2[H:26])[H:27])[N:8]([H:30])[H:31])[H:28])[H:29])[H:3])[H:36])[H:35].[H:37][c:18]1[c:23]([c:22]([c:21]([c:20]([c:19]1[H:38])[H:39])[N+:24]#[N:25])[H:40])[H:41].[Cl-:10]', ('10\tsp3\tNone\t2', '25\tpi\t24\t2'), '8') -20.0494928111

[H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N

c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-:10]>>c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c1ccc(cc1)[N:21]=[N:20][Cl:10]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2; 24 p None 0 )
( 10 sp3 None 2 20 pi 21 2 )
n_Cl > σ^*_H-C > π^*_C=C > p_C [H:20][C:21]1([CH:22]=[CH:23][C+:24](C=C1)N)/N=N/c2ccccc2.c1ccc(cc1)[N+]#N.[Cl-:10]>>[H:20][Cl:10].c1ccc(cc1)/N=N/[C:21]2=[CH:22][CH:23]=[C:24](C=C2)N.c1ccc(cc1)[N+]#N 10=20;20,21=21,22;22,23=23,24
n_Cl > π^*_N#N c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-:10]>>c1ccc(cc1)/N=N/C2C=C[C+](C=C2)N.c1ccc(cc1)[N:21]=[N:20][Cl:10] 10=20;20,21=21

11098
('h', '[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]', ('2\tpi\t1\t2', '5\tpi\t6\t2'), '8') -2.83385885786
('l', '[H:33][c:13]1[c:18]([c:17]([c:16]([c:15]([c:14]1[H:34])[H:35])[N+:6]#[N:5])[H:36])[H:37].[H:26][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:20])([H:21])[H:22])[H:23])[H:24])[N:10]([C:11]([H:27])([H:28])[H:29])[C:12]([H:30])([H:31])[H:32])[H:25].[Cl-:19]', ('7\tpi\t4\t2', '5\tpi\t6\t2'), '8') -3.85102435214

CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-]

C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>C[C+:11]1C=CC(=C[CH:10]1[N:20]=[N:21]c2ccccc2)N(C)C.[Cl-]
( 10 pi 11 2 20 pi 21 2 )
( 10 pi 11 2 20 pi 21 2 )
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N(C)C)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
π_C=C > π^*_N#N C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>C[C+:11]1C=CC(=C[CH:10]1[N:20]=[N:21]c2ccccc2)N(C)C.[Cl-] 10,11=10,20;20,21=21

11766
('h', '[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]', ('2\tpi\t1\t2', '5\tpi\t6\t2'), '8') -3.87651361
('l', '[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]', ('10\tsp3\tNone\t2', '5\tpi\t6\t2'), '8') -12.5978687304

CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-]

CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)[NH2+:10][N:20]=[N:21]c2ccccc2.[Cl-]
( 10 pi 11 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
n_N > π^*_N#N CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)[NH2+:10][N:20]=[N:21]c2ccccc2.[Cl-] 10=20;20,21=21

11767
('h', '[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]', ('2\tpi\t1\t2', '5\tpi\t6\t2'), '8') -3.87651361
('l', '[H:27][c:11]1[c:16]([c:15]([c:14]([c:13]([c:12]1[H:28])[H:29])[N+:6]#[N:5])[H:30])[H:31].[H:24][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:18])([H:19])[H:20])[H:21])[H:22])[N:10]([H:25])[H:26])[H:23].[Cl-:17]', ('2\tpi\t1\t2;10\tsp3\tNone\t2', '5\tpi\t6\t2'), '8') -8.53317263018

CC1=C[CH:10]=[C:11](C=C1)[NH2:12].c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C:11](=[NH2+:12])C=C1)[N:20]=[N:21]c2ccccc2.[Cl-]
( 10 pi 11 2 20 pi 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2 )
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)N.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)N)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
n_N > π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)[NH2:12].c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C:11](=[NH2+:12])C=C1)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;12=11;20,21=21

12405
('h', '[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]', ('2\tpi\t1\t2', '5\tpi\t6\t2'), '8') -3.33717951661
('l', '[H:29][c:12]1[c:17]([c:16]([c:15]([c:14]([c:13]1[H:30])[H:31])[N+:6]#[N:5])[H:32])[H:33].[H:25][C:9]1=[C:8]([C:1](=[C:2]([C:7](=[C:4]1[C:3]([H:19])([H:20])[H:21])[H:22])[H:23])[O:10][C:11]([H:26])([H:27])[H:28])[H:24].[Cl-:18]', ('10\tsp3\tNone\t2', '5\tpi\t6\t2'), '8') -12.2214072945

CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-]

CC1=CC=C(C=C1)[O:10]C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)[O+:10](C)[N:20]=[N:21]c2ccccc2.[Cl-]
( 10 pi 11 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
π_C=C > π^*_N#N CC1=C[CH:10]=[C:11](C=C1)OC.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=C[CH:10]([C+:11](C=C1)OC)[N:20]=[N:21]c2ccccc2.[Cl-] 10,11=10,20;20,21=21
n_O > π^*_N#N CC1=CC=C(C=C1)[O:10]C.c1ccc(cc1)[N+:21]#[N:20].[Cl-]>>CC1=CC=C(C=C1)[O+:10](C)[N:20]=[N:21]c2ccccc2.[Cl-] 10=20;20,21=21

13666
('h', '[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([O:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]', ('2\tpi\t1\t2', '5\tpi\t6\t2'), '8') -5.01880350635
('l', '[H:15][c:3]1[c:10]([c:9]([c:8]([c:7]([c:4]1[H:16])[H:17])[N+:6]#[N:5])[H:18])[H:19].[H:20][C:11]1=[C:12]([O:13][C:2](=[C:1]1[H:23])[H:22])[H:21].[Cl-:14]', ('14\tsp3\tNone\t2', '5\tpi\t6\t2'), '8') -20.0494362218

c1ccc(cc1)[N+:21]#[N:20].C1=CO[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CO2.[Cl-]

c1ccc(cc1)[N+:21]#[N:20].C1=COC=C1.[Cl-:10]>>c1ccc(cc1)[N:21]=[N:20][Cl:10].C1=COC=C1
( 10 pi 11 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
π_C=C > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=CO[CH:10]=[CH:11]1.[Cl-]>>c1ccc(cc1)[N:21]=[N:20][CH:10]2[CH+:11]C=CO2.[Cl-] 10,11=10,20;20,21=21
n_Cl > π^*_N#N c1ccc(cc1)[N+:21]#[N:20].C1=COC=C1.[Cl-:10]>>c1ccc(cc1)[N:21]=[N:20][Cl:10].C1=COC=C1 10=20;20,21=21

14761
('h', '[H:8][C:2]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5].[N-:3]=[N+:6]=[N-:1].[Na+:7]', ('1\tsp2\tNone\t2', '4\tsigma\t5\t2'), '8') -7.76978074409
('l', '[H:8][C:2]([H:9])([H:10])[C:4]([H:11])([H:12])[Br:5].[N-:3]=[N+:6]=[N-:1].[Na+:7]', ('1\tpi\t6\t2;3\tsp2\tNone\t2', '4\tsigma\t5\t2'), '8') -12.2450617649

C[CH2:20][Br:21].[N-]=[N+]=[N-:10].[Na+]>>C[CH2:20][N:10]=[N+]=[N-].[Na+].[Br-:21]

C[CH2:20][Br:21].[N-:12]=[N+:11]=[N-:10].[Na+]>>C[CH2:20][N-:10][N+:11]#[N:12].[Na+].[Br-:21]
( 10 sp2 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp2 None 2 20 sigma 21 2 )
n_N > σ^*_C-Br C[CH2:20][Br:21].[N-]=[N+]=[N-:10].[Na+]>>C[CH2:20][N:10]=[N+]=[N-].[Na+].[Br-:21] 10=20;20,21=21
n_N > π_N=N > σ^*_C-Br C[CH2:20][Br:21].[N-:12]=[N+:11]=[N-:10].[Na+]>>C[CH2:20][N-:10][N+:11]#[N:12].[Na+].[Br-:21] 10,11=10,20;12=11;20,21=21

18229
('h', '[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') -2.17846428028
('l', '[H:34][C:16](=[C:15]([H:33])[C:13](=[O:14])[O:3][C@:1]([C:12]([H:30])([H:31])[H:32])([C:11]([H:28])([H:29])[C:5](=[N+:6]1[C:10]([C:9]([C:8]([C:7]1([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[C:4]([H:17])([H:18])[H:19])[O-:2])[H:35]', ('2\tsp3\tNone\t2', '17\tsigma\t4\t2;5\tpi\t6\t2'), '8') -3.05048470732

CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21]

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)C[C@](C)([O-:10])OC(=O)C=C>>[H:20][O:10][C@@](C)(C[C:22](=[CH2:21])[N:23]1CCCC1)OC(=O)C=C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_C-O CC(=[N+]1CCCC1)C[C@:20](C)([O-:10])[O:21]C(=O)C=C>>CC(=[N+]1CCCC1)C[C@@:20](=[O:10])C.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)C[C@](C)([O-:10])OC(=O)C=C>>[H:20][O:10][C@@](C)(C[C:22](=[CH2:21])[N:23]1CCCC1)OC(=O)C=C 10=20;20,21=21,22;22,23=23

18537
('h', '[H:10016][C:10007](=[C:10006]([H:10015])[C:10001](=[O:10002])[O:10003][H:10004])[H:10017].[H:16][C:7](=[C:6]([H:15])[C:1](=[O:2])[O:3][H:4])[H:17].[H:21][C:10](=[C:9]([C:8]([H:18])([H:19])[H:20])[N:5]1[C:14]([C:13]([C:12]([C:11]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '8') 1.43304485882
('l', '[H:10016][C:10007](=[C:10006]([H:10015])[C:10001](=[O:10002])[O:10003][H:10004])[H:10017].[H:16][C:7](=[C:6]([H:15])[C:1](=[O:2])[O:3][H:4])[H:17].[H:21][C:10](=[C:9]([C:8]([H:18])([H:19])[H:20])[N:5]1[C:14]([C:13]([C:12]([C:11]1([H:23])[H:24])([H:25])[H:26])([H:27])[H:28])([H:29])[H:30])[H:22]', ('10002\tpi\t10001\t2;10003\tsp3\tNone\t2', '4\tsigma\t3\t2'), '8') 0.340966943841

[H:20][O:21]C(=O)C=C.CC(=C)[N:10]1CCCC1.C=CC(=O)O>>[H:20][N+:10]1(CCCC1)C(=C)C.C=CC(=O)O.C=CC(=O)[O-:21]

[H:20][O:21]C(=O)C=C.CC(=C)N1CCCC1.C=C[C:11](=[O:10])[OH:12]>>[H:20][O:10][C:11](=[OH+:12])C=C.CC(=C)N1CCCC1.C=CC(=O)[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-O [H:20][O:21]C(=O)C=C.CC(=C)[N:10]1CCCC1.C=CC(=O)O>>[H:20][N+:10]1(CCCC1)C(=C)C.C=CC(=O)O.C=CC(=O)[O-:21] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][O:21]C(=O)C=C.CC(=C)N1CCCC1.C=C[C:11](=[O:10])[OH:12]>>[H:20][O:10][C:11](=[OH+:12])C=C.CC(=C)N1CCCC1.C=CC(=O)[O-:21] 10,11=10,20;12=11;20,21=21

19630
('h', '[H:29][C:4](=[C:3]([H:28])[C:1](=[O:2])[N:10]([C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27])[H:30].[H:34][C:7](=[C:8]([C:13]([H:31])([H:32])[H:33])[N:9]1[C:17]([C:16]([C:15]([C:14]1([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])[H:35]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '8') -1.77137333531
('l', '[H:29][C:4](=[C:3]([H:28])[C:1](=[O:2])[N:10]([C:6]([H:21])([H:22])[C:5]([H:18])([H:19])[H:20])[C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[H:27])[H:30].[H:34][C:7](=[C:8]([C:13]([H:31])([H:32])[H:33])[N:9]1[C:17]([C:16]([C:15]([C:14]1([H:36])[H:37])([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])[H:35]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -3.4623211949

CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23]

CCN(CC)[C:20](=[O:21])C=C.C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN(CC)[C:20]([CH2:10][C:11](=[N+:12]1CCCC1)C)(C=C)[O-:21]
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2 )
n_N > π_C=C > π^*_C=C > π^*_C=O CCN(CC)[C:22](=[O:23])[CH:21]=[CH2:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN(CC)[C:22](=[CH:21][CH2:20][CH2:10][C:11](=[N+:12]1CCCC1)C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=O CCN(CC)[C:20](=[O:21])C=C.C[C:11](=[CH2:10])[N:12]1CCCC1>>CCN(CC)[C:20]([CH2:10][C:11](=[N+:12]1CCCC1)C)(C=C)[O-:21] 10,11=10,20;12=11;20,21=21

24010
('h', '[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '8') -5.24776012033
('l', '[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]', ('5\tsp3\tNone\t2', '21\tsigma\t8\t2;6\tpi\t7\t2'), '8') -5.40989774743

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+]

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OC.CC[O-:10].[Na+]>>[H:20][O:10]CC.COC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23

24346
('h', '[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '8') -5.27851168063
('l', '[H:26][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:25])[H:24])[C:8]([H:22])([H:23])[C:6](=[O:7])[C:3]([H:4])([H:21])[C:1](=[O:2])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33])[H:28])[H:27].[H:34][C:18]([H:35])([H:36])[C:19]([H:37])([H:38])[O-:5].[Na+:20]', ('5\tsp3\tNone\t2', '22\tsigma\t8\t2;6\tpi\t7\t2'), '8') -5.40989789597

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+]

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCO[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OCC.CC[O-:10].[Na+]>>[H:20][O:10]CC.CCOC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23

25204
('h', '[H:16][C:9]1([C:1](=[O:2])[C:3]([C@@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '8') -5.27438193251
('l', '[H:16][C:9]1([C:1](=[O:2])[C:3]([C@@:6]([C:8]1([H:14])[H:15])([H:7])[O:10][H:18])([H:4])[H:13])[H:17].[H:19][C:11]([H:20])([H:21])[O-:5].[Na+:12]', ('5\tsp3\tNone\t2', '18\tsigma\t10\t2'), '8') -5.78058720501

[H:20][CH:21]1[C@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@H]1O)[O-:23].[Na+]

[H:20][O:21][C@H]1CCC(=O)C1.C[O-:10].[Na+]>>[H:20][O:10]C.C1CC(=O)C[C@H]1[O-:21].[Na+]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C@H](CC[C:22]1=[O:23])O.C[O-:10].[Na+]>>[H:20][O:10]C.C1C[C:22](=[CH:21][C@H]1O)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@H]1CCC(=O)C1.C[O-:10].[Na+]>>[H:20][O:10]C.C1CC(=O)C[C@H]1[O-:21].[Na+] 10=20;20,21=21

27799
('h', '[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '8') -4.08759469813
('l', '[H:11][C:1](=[O:2])[C:3]([H:4])([H:9])[H:10].[H:12][C:6]([H:13])([H:14])[C:7]([H:15])([H:16])[O-:5].[Na+:8]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -4.63060046025

[H:20][CH2:21][CH:22]=[O:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23].[Na+]

CC[O-:10].C[CH:20]=[O:21].[Na+]>>CC[O:10][CH:20](C)[O-:21].[Na+]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[O:23].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH2:21]=[CH:22][O-:23].[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CC[O-:10].C[CH:20]=[O:21].[Na+]>>CC[O:10][CH:20](C)[O-:21].[Na+] 10=20;20,21=21

29650
('h', '[H:24][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:26])[H:27])([H:12])[C:13]([H:28])([H:29])[H:30])([C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[Cl:14])([H:20])[H:21])([H:22])[H:23])[H:25].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '8') -4.67223448954
('l', '[H:24][C:9]1([C:8]([C:7]([C@:6]([C@@:11]([C:10]1([H:26])[H:27])([H:12])[C:13]([H:28])([H:29])[H:30])([C:1](=[O:2])[C:3]([H:4])([H:18])[H:19])[Cl:14])([H:20])[H:21])([H:22])[H:23])[H:25].[H:31][C:15]([H:32])([H:33])[C:16]([H:34])([H:35])[O-:5].[Na+:17]', ('5\tsp3\tNone\t2', '12\tsigma\t11\t2;6\tsigma\t14\t2'), '8') -4.96012755876

[H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl.[Na+]

[H:20][C@@:21]1(CCCC[C@:22]1(C(=O)C)[Cl:23])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@:21]1=[C@:22](CCCC1)C(=O)C.[Na+].[Cl-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@]1(CCCC[C@@H]1C)Cl.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@H]1CCCC[C@]1([C:22](=[CH2:21])[O-:23])Cl.[Na+] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCCC[C@:22]1(C(=O)C)[Cl:23])C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[C@@:21]1=[C@:22](CCCC1)C(=O)C.[Na+].[Cl-:23] 10=20;20,21=21,22;22,23=23

30327
('h', '[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '8') 0.388180693116
('l', '[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '13\tsigma\t6\t2'), '8') 0.0335487108768

C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21]

[H:20][CH2:21][C@H]1CCCC[C@@]1([C:11](=[CH2:10])[O-:12])Cl>>[H:20][CH2:10][C:11](=[O:12])[C@]1(CCCC[C@@H]1[CH2-:21])Cl
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH2:21][C@H]1CCCC[C@@]1([C:11](=[CH2:10])[O-:12])Cl>>[H:20][CH2:10][C:11](=[O:12])[C@]1(CCCC[C@@H]1[CH2-:21])Cl 10,11=10,20;12=11;20,21=21

42576
('h', '[H:12][C:1]([H:13])([H:14])[C:3]([H:4])([H:11])[N+:2](=[O:6])[O-:7].[H:15][C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:5].[Na+:10]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '8') -2.4318432396
('l', '[H:12][C:1]([H:13])([H:14])[C:3]([H:4])([H:11])[N+:2](=[O:6])[O-:7].[H:15][C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:5].[Na+:10]', ('5\tsp3\tNone\t2', '3\tsigma\t2\t2'), '8') -9.54528977329

C[CH2:20][N+:21](=O)[O-].CC[O-:10].[Na+]>>C[CH2:20][O:10]CC.[N:21](=O)[O-].[Na+]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][CH:21](C)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21][N+](=O)[O-].[Na+] 10=20;20,21=21
n_O > σ^*_C-N C[CH2:20][N+:21](=O)[O-].CC[O-:10].[Na+]>>C[CH2:20][O:10]CC.[N:21](=O)[O-].[Na+] 10=20;20,21=21

45164
('h', '[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '8') -5.24776012033
('l', '[H:25][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:24])[H:23])[C:8]([H:21])([H:22])[C:6](=[O:7])[C:3]([H:4])([H:20])[C:1](=[O:2])[O:15][C:16]([H:28])([H:29])[H:30])[H:27])[H:26].[H:31][C:17]([H:32])([H:33])[C:18]([H:34])([H:35])[O-:5].[Na+:19]', ('5\tsp3\tNone\t2', '21\tsigma\t8\t2;6\tpi\t7\t2'), '8') -5.40989774743

49507
('h', '[H:13][C:9]([H:14])([H:15])[C:10]([H:16])([H:17])[O-:5].[H:4][C:3]([H:12])([C:1]#[N:2])[N+:6](=[O:7])[O-:8].[Na+:11]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '8') -2.39632661531
('l', '[H:13][C:9]([H:14])([H:15])[C:10]([H:16])([H:17])[O-:5].[H:4][C:3]([H:12])([C:1]#[N:2])[N+:6](=[O:7])[O-:8].[Na+:11]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;6\tpi\t7\t2'), '8') -6.87978128273

[H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-].[Na+]

[H:20][CH:21](C#N)[N+:22](=[O:23])[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH:21](=[N+:22]([O-:23])[O-])C#N.[Na+]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-].[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_N=O [H:20][CH:21](C#N)[N+:22](=[O:23])[O-].CC[O-:10].[Na+]>>[H:20][O:10]CC.[CH:21](=[N+:22]([O-:23])[O-])C#N.[Na+] 10=20;20,21=21,22;22,23=23

49987
('h', '[H:10012]/[C:10010](=[C:10011](/[H:10009])\\[C:10001]([H:10007])([H:10008])[Li:10002])/[C:10003]([H:10013])([H:10014])[H:10015].[H:12]/[C:10](=[C:11](/[H:9])\\[C:1]([H:7])([H:8])[Li:2])/[C:3]([H:13])([H:14])[H:15].[H:18][C:5]1([C:4]([O:6]1)([H:16])[H:17])[H:19]', ('1\tsigma\t2\t2', '11\tpi\t10\t2'), '8') -1.18624565679
('l', '[H:10012]/[C:10010](=[C:10011](/[H:10009])\\[C:10001]([H:10007])([H:10008])[Li:10002])/[C:10003]([H:10013])([H:10014])[H:10015].[H:12]/[C:10](=[C:11](/[H:9])\\[C:1]([H:7])([H:8])[Li:2])/[C:3]([H:13])([H:14])[H:15].[H:18][C:5]1([C:4]([O:6]1)([H:16])[H:17])[H:19]', ('1\tsigma\t2\t2', '10001\tsigma\t10002\t2'), '8') -1.96685736386

[Li]C/C=C/C.[Li:11][CH2:10]/[CH:20]=[CH:21]/C.C1CO1>>[Li+:11].[Li]C/C=C/C.C[CH-:21][CH:20]=[CH2:10].C1CO1

[Li:21][CH2:20]/C=C/C.[Li:11][CH2:10]/C=C/C.C1CO1>>[Li-:21].[Li+:11].C/C=C/[CH2:20][CH2:10]/C=C/C.C1CO1
( 10 sigma 11 2 20 pi 21 2 )
( 10 sigma 11 2 20 sigma 21 2 )
σ_C-Li > π^*_C=C [Li]C/C=C/C.[Li:11][CH2:10]/[CH:20]=[CH:21]/C.C1CO1>>[Li+:11].[Li]C/C=C/C.C[CH-:21][CH:20]=[CH2:10].C1CO1 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-Li [Li:21][CH2:20]/C=C/C.[Li:11][CH2:10]/C=C/C.C1CO1>>[Li-:21].[Li+:11].C/C=C/[CH2:20][CH2:10]/C=C/C.C1CO1 10,11=10,20;20,21=21

52999
('h', '[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') -1.40621035272
('l', '[H:15][C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[O:6][C@@:1]([C:3]#[N:14])([C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9](=[O:10])[N:11]([C:12]([H:24])([H:25])[H:26])[C:13]([H:27])([H:28])[H:29])[O-:2]', ('2\tsp3\tNone\t2', '1\tsigma\t6\t2'), '8') -3.1760266007

CCO[C@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N

CC[O:21][C@:20](CCC(=O)N(C)C)(C#N)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])C#N
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-C CCO[C@:20](CCC(=O)N(C)C)([C:21]#N)[O-:10]>>CCO[C@:20](=[O:10])CCC(=O)N(C)C.[C-:21]#N 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20](CCC(=O)N(C)C)(C#N)[O-:10]>>CC[O-:21].CN(C)C(=O)CC[C@:20](=[O:10])C#N 10=20;20,21=21

57299
('h', '[H:10020][c:10011]1[c:10012]([c:10013]([c:10007]([c:10008]([c:10009]1[H:10019])[H:10018])[C@:10001]([C:10004]([H:10016])([H:10017])[C:10005]#[N:10006])([N:10003]([C:10014]([H:10023])([H:10024])[H:10025])[C:10015]([H:10026])([H:10027])[H:10028])[O:10002][Li:10010])[H:10022])[H:10021].[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]', ('2\tsigma\t10\t2', '1\tsigma\t3\t2'), '8') 1.13184013259
('l', '[H:10020][c:10011]1[c:10012]([c:10013]([c:10007]([c:10008]([c:10009]1[H:10019])[H:10018])[C@:10001]([C:10004]([H:10016])([H:10017])[C:10005]#[N:10006])([N:10003]([C:10014]([H:10023])([H:10024])[H:10025])[C:10015]([H:10026])([H:10027])[H:10028])[O:10002][Li:10010])[H:10022])[H:10021].[H:20][c:11]1[c:12]([c:13]([c:7]([c:8]([c:9]1[H:19])[H:18])[C@:1]([C:4]([H:16])([H:17])[C:5]#[N:6])([N:3]([C:14]([H:23])([H:24])[H:25])[C:15]([H:26])([H:27])[H:28])[O:2][Li:10])[H:22])[H:21]', ('2\tsigma\t10\t2', '10002\tsigma\t10010\t2'), '8') -0.532861645047

[Li]O[C@](CC#N)(c1ccccc1)N(C)C.[Li:11][O:10][C@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].[Li]O[C@](CC#N)(c1ccccc1)N(C)C.C[N-:21]C.c1ccc(cc1)[C@:20](=[O:10])CC#N

[Li:21][O:20][C@](CC#N)(c1ccccc1)N(C)C.[Li:11][O:10][C@](CC#N)(c1ccccc1)N(C)C>>[Li-:21].[Li+:11].CN(C)[C@@](CC#N)(c1ccccc1)[O:20][O:10][C@](CC#N)(c2ccccc2)N(C)C
( 10 sigma 11 2 20 sigma 21 2 )
( 10 sigma 11 2 20 sigma 21 2 )
σ_O-Li > σ^*_C-N [Li]O[C@](CC#N)(c1ccccc1)N(C)C.[Li:11][O:10][C@:20](CC#N)(c1ccccc1)[N:21](C)C>>[Li+:11].[Li]O[C@](CC#N)(c1ccccc1)N(C)C.C[N-:21]C.c1ccc(cc1)[C@:20](=[O:10])CC#N 10,11=10,20;20,21=21
σ_O-Li > σ^*_O-Li [Li:21][O:20][C@](CC#N)(c1ccccc1)N(C)C.[Li:11][O:10][C@](CC#N)(c1ccccc1)N(C)C>>[Li-:21].[Li+:11].CN(C)[C@@](CC#N)(c1ccccc1)[O:20][O:10][C@](CC#N)(c2ccccc2)N(C)C 10,11=10,20;20,21=21

59771
('h', '[H:15][C:3]([H:16])([H:17])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[C:1](=[O:2])[Cl:12].[H:22][C:13]([H:23])([H:24])[O-:5].[Na+:14]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -5.12624517459
('l', '[H:15][C:3]([H:16])([H:17])[C:4](=[O:6])[O:7][C:8](=[O:9])[C:10]([H:18])([H:19])[C:11]([H:20])([H:21])[C:1](=[O:2])[Cl:12].[H:22][C:13]([H:23])([H:24])[O-:5].[Na+:14]', ('5\tsp3\tNone\t2', '1\tsigma\t12\t2'), '8') -5.44113466766

CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[O-:10].[Na+]>>CC(=O)OC(=O)CC[C:20]([O-:21])([O:10]C)Cl.[Na+]

CC(=O)OC(=O)CC[C:20](=O)[Cl:21].C[O-:10].[Na+]>>CC(=O)OC(=O)CC[C:20](=O)[O:10]C.[Na+].[Cl-:21]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=O CC(=O)OC(=O)CC[C:20](=[O:21])Cl.C[O-:10].[Na+]>>CC(=O)OC(=O)CC[C:20]([O-:21])([O:10]C)Cl.[Na+] 10=20;20,21=21
n_O > σ^*_C-Cl CC(=O)OC(=O)CC[C:20](=O)[Cl:21].C[O-:10].[Na+]>>CC(=O)OC(=O)CC[C:20](=O)[O:10]C.[Na+].[Cl-:21] 10=20;20,21=21

60379
('h', '[H:23][C:11](=[O:12])[C:10]([H:21])([H:22])[C:9]([H:19])([H:20])[C:7](=[O:8])[O:3][C@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[O:5][C:6]([H:16])([H:17])[H:18]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') -3.30279636405
('l', '[H:23][C:11](=[O:12])[C:10]([H:21])([H:22])[C:9]([H:19])([H:20])[C:7](=[O:8])[O:3][C@:1]([C:4]([H:13])([H:14])[H:15])([O-:2])[O:5][C:6]([H:16])([H:17])[H:18]', ('2\tsp3\tNone\t2', '11\tpi\t12\t2'), '8') -3.66985044668

C[C@@]([O-:10])(OC)OC(=O)CC[CH:20]=[O:21]>>C[C@@]1([O:10][CH:20](CCC(=O)O1)[O-:21])OC
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_C-O C[C@@:20]([O-:10])(OC)[O:21]C(=O)CCC=O>>C[C@:20](=[O:10])OC.C(CC(=O)[O-:21])C=O 10=20;20,21=21
n_O > π^*_C=O C[C@@]([O-:10])(OC)OC(=O)CC[CH:20]=[O:21]>>C[C@@]1([O:10][CH:20](CCC(=O)O1)[O-:21])OC 10=20;20,21=21

61339
('h', '[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -5.41546239449
('l', '[H:16][C:3]([H:17])([H:18])[C:4]([H:19])([H:20])[O:6][C:1](=[O:2])[C:7]([H:21])([H:22])[C:8]([H:23])([H:24])[C:9](=[O:10])[N:11]([C:12]([H:25])([H:26])[H:27])[C:13]([H:28])([H:29])[H:30].[H:31][C:14]([H:32])([H:33])[O-:5].[Na+:15]', ('5\tsp3\tNone\t2', '21\tsigma\t7\t2;1\tpi\t2\t2'), '8') -5.5436481638

CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+]

[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OCC.C[O-:10].[Na+]>>[H:20][O:10]C.CCO[C:22](=[CH:21]CC(=O)N(C)C)[O-:23].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π^*_C=O CCO[C:20](=[O:21])CCC(=O)N(C)C.C[O-:10].[Na+]>>CCO[C:20](CCC(=O)N(C)C)([O-:21])[O:10]C.[Na+] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OCC.C[O-:10].[Na+]>>[H:20][O:10]C.CCO[C:22](=[CH:21]CC(=O)N(C)C)[O-:23].[Na+] 10=20;20,21=21,22;22,23=23

64864
('h', '[H:10008][C:10006]([H:10009])([H:10010])[C:10001](=[O:10002])[O:10003][H:10004].[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[O:3][H:4].[H:11][C:7]([H:12])([H:13])[N:5]([H:14])[H:15]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '8') -1.16093868875
('l', '[H:10008][C:10006]([H:10009])([H:10010])[C:10001](=[O:10002])[O:10003][H:10004].[H:8][C:6]([H:9])([H:10])[C:1](=[O:2])[O:3][H:4].[H:11][C:7]([H:12])([H:13])[N:5]([H:14])[H:15]', ('10003\tsp3\tNone\t2', '4\tsigma\t3\t2'), '8') -1.2870971234

[H:20][O:21]C(=O)C.CC(=O)[OH:10].CN>>[H:20][OH+:10]C(=O)C.CC(=O)[O-:21].CN
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)O.C[NH2:10]>>[H:20][NH2+:10]C.CC(=O)O.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(=O)C.CC(=O)[OH:10].CN>>[H:20][OH+:10]C(=O)C.CC(=O)[O-:21].CN 10=20;20,21=21

65732
('h', '[H:19][C:10]([H:20])([H:21])[C:1](=[O:2])[C:9]([H:17])([H:18])[C:7](=[O:8])[O:6][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14].[H:22][C:11]([H:23])([H:24])[N:5]([H:25])[H:26]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 0.153704271591
('l', '[H:19][C:10]([H:20])([H:21])[C:1](=[O:2])[C:9]([H:17])([H:18])[C:7](=[O:8])[O:6][C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14].[H:22][C:11]([H:23])([H:24])[N:5]([H:25])[H:26]', ('5\tsp3\tNone\t2', '17\tsigma\t9\t2;7\tpi\t8\t2'), '8') -0.816238408185

CCOC(=O)C[C:20](=[O:21])C.C[NH2:10]>>CCOC(=O)C[C:20](C)([NH2+:10]C)[O-:21]

[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.C[NH2:10]>>[H:20][NH2+:10]C.CCO[C:22](=[CH:21]C(=O)C)[O-:23]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_N > π^*_C=O CCOC(=O)C[C:20](=[O:21])C.C[NH2:10]>>CCOC(=O)C[C:20](C)([NH2+:10]C)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.C[NH2:10]>>[H:20][NH2+:10]C.CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23

67579
('h', '[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') -3.28003104623
('l', '[H:19][C:10]([H:20])([H:21])[C:8](=[O:9])[O:3][C@@:1]([C:7]([H:16])([H:17])[H:18])([O-:2])[O:6][C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', ('2\tsp3\tNone\t2', '1\tsigma\t6\t2'), '8') -3.40789568276

CC[O:21][C@:20](C)([O-:10])OC(=O)C>>CC[O-:21].CC(=O)O[C@@:20](=[O:10])C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O CCO[C@:20](C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20](C)([O-:10])OC(=O)C>>CC[O-:21].CC(=O)O[C@@:20](=[O:10])C 10=20;20,21=21

74514
('h', '[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') -3.28226011304
('l', '[H:18][C:8](=[C:7]([H:17])[C@@:1]([O-:2])([O:3][C:9](=[O:10])[C:11]([H:20])([H:21])[H:22])[O:6][C:5]([H:15])([H:16])[C:4]([H:12])([H:13])[H:14])[H:19]', ('2\tsp3\tNone\t2', '1\tsigma\t6\t2'), '8') -3.41173847372

CC[O:21][C@:20](C=C)([O-:10])OC(=O)C>>CC[O-:21].CC(=O)O[C@@:20](=[O:10])C=C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O CCO[C@:20](C=C)([O-:10])[O:21]C(=O)C>>CCO[C@:20](=[O:10])C=C.CC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C@:20](C=C)([O-:10])OC(=O)C>>CC[O-:21].CC(=O)O[C@@:20](=[O:10])C=C 10=20;20,21=21

75170
('h', '[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]', ('7\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '8') 1.3450347136
('l', '[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[C:8]([H:16])([H:17])[H:18])[H:21].[H:9][C:5]([H:10])([H:11])[C:6]([H:12])([H:13])[N:7]([H:14])[H:15]', ('7\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 0.325144662881

CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23]

CC[NH2:10].C[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C)(C=C)[O-:21]
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > π^*_C=C > π^*_C=O CC[NH2:10].C[C:22](=[O:23])[CH:21]=[CH2:20]>>CC[NH2+:10][CH2:20][CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])C=C>>CC[NH2+:10][C:20](C)(C=C)[O-:21] 10=20;20,21=21

80017
('h', '[H:16][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:17])[H:18])[C:1](=[O:2])[Cl:11])[H:19])[H:20].[H:12][C:3]([H:13])([H:14])[O:5][H:15]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -1.14622540736
('l', '[H:16][c:4]1[c:10]([c:9]([c:8]([c:7]([c:6]1[H:17])[H:18])[C:1](=[O:2])[Cl:11])[H:19])[H:20].[H:12][C:3]([H:13])([H:14])[O:5][H:15]', ('5\tsp3\tNone\t2', '1\tsigma\t11\t2'), '8') -1.30014885296

C[OH:10].c1ccc(cc1)[C:20](=[O:21])Cl>>C[OH+:10][C:20](c1ccccc1)([O-:21])Cl

C[OH:10].c1ccc(cc1)[C:20](=O)[Cl:21]>>C[OH+:10][C:20](=O)c1ccccc1.[Cl-:21]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=O C[OH:10].c1ccc(cc1)[C:20](=[O:21])Cl>>C[OH+:10][C:20](c1ccccc1)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-Cl C[OH:10].c1ccc(cc1)[C:20](=O)[Cl:21]>>C[OH+:10][C:20](=O)c1ccccc1.[Cl-:21] 10=20;20,21=21

81113
('h', '[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -0.68407257604
('l', '[H:22][C:9]([H:23])([H:24])[C:1](=[O:2])[O:8][C:7]([H:20])([H:21])[C:6]([H:17])([H:18])[H:19].[H:10][C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[N:5]([H:15])[H:16]', ('8\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -1.24888904402

CCN.CC[O:10][C:20](=[O:21])C>>CCN.CC[O+:10]=[C:20](C)[O-:21]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > π^*_C=O CC[NH2:10].CCO[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)([O-:21])OCC 10=20;20,21=21
n_O > π^*_C=O CCN.CC[O:10][C:20](=[O:21])C>>CCN.CC[O+:10]=[C:20](C)[O-:21] 10=20;20,21=21

85967
('h', '[H:12][C:6]1([C:7](=[O:8])[O:3][C@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '8') -2.5777852524
('l', '[H:12][C:6]1([C:7](=[O:8])[O:3][C@:1]([O:5]1)([C:4]([H:9])([H:10])[H:11])[O-:2])[H:13]', ('2\tsp3\tNone\t2', '1\tsigma\t5\t2'), '8') -2.68932520006

C[C@:20]1([O:21]CC(=O)O1)[O-:10]>>C[C@:20](=[O:10])OC(=O)C[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O C[C@:20]1(OCC(=O)[O:21]1)[O-:10]>>C[C@@:20](=[O:10])OCC(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@:20]1([O:21]CC(=O)O1)[O-:10]>>C[C@:20](=[O:10])OC(=O)C[O-:21] 10=20;20,21=21

86856
('h', '[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '8') -1.3558836865
('l', '[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:21])([H:22])[H:23])[C:3]([H:16])([H:17])[C:2]([H:13])([H:14])[H:15])[C:8]([H:18])([H:19])[H:20].[H:24][C:10]([H:25])([H:26])[C:11]([H:27])([H:28])[O-:1].[Na+:12]', ('1\tsp3\tNone\t2', '16\tsigma\t3\t2'), '8') -2.1019559897

CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+]

[H:20][CH:21](C)[C@]1([C@H]([18O]1)C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21][C@]1([C@H]([18O]1)C)C.[Na+]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10].[Na+]>>CC[C@@](C)([C@H:20](C)[O:10]CC)[18O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@]1([C@H]([18O]1)C)C.CC[O-:10].[Na+]>>[H:20][O:10]CC.C[CH-:21][C@]1([C@H]([18O]1)C)C.[Na+] 10=20;20,21=21

88313
('h', '[H:10013][C:10006](=[C:10003]([H:10012])[C:10001]([H:10010])([H:10011])[Li:10002])[H:10014].[H:13][C:6](=[C:3]([H:12])[C:1]([H:10])([H:11])[Li:2])[H:14].[H:18][C:4]1([C@:8]([O:5]1)([H:9])[C:7]([H:15])([H:16])[H:17])[H:19]', ('1\tsigma\t2\t2', '4\tsigma\t5\t2'), '8') -0.989922469581
('l', '[H:10013][C:10006](=[C:10003]([H:10012])[C:10001]([H:10010])([H:10011])[Li:10002])[H:10014].[H:13][C:6](=[C:3]([H:12])[C:1]([H:10])([H:11])[Li:2])[H:14].[H:18][C:4]1([C@:8]([O:5]1)([H:9])[C:7]([H:15])([H:16])[H:17])[H:19]', ('1\tsigma\t2\t2', '10001\tsigma\t10002\t2'), '8') -1.97217917898

[Li]CC=C.[Li:11][CH2:10]C=C.C[C@H]1[CH2:20][O:21]1>>[Li+:11].[Li]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21]

[Li:21][CH2:20]C=C.[Li:11][CH2:10]C=C.C[C@H]1CO1>>[Li-:21].[Li+:11].C[C@H]1CO1.C=C[CH2:20][CH2:10]C=C
( 10 sigma 11 2 20 sigma 21 2 )
( 10 sigma 11 2 20 sigma 21 2 )
σ_C-Li > σ^*_C-O [Li]CC=C.[Li:11][CH2:10]C=C.C[C@H]1[CH2:20][O:21]1>>[Li+:11].[Li]CC=C.C[C@@H]([CH2:20][CH2:10]C=C)[O-:21] 10,11=10,20;20,21=21
σ_C-Li > σ^*_C-Li [Li:21][CH2:20]C=C.[Li:11][CH2:10]C=C.C[C@H]1CO1>>[Li-:21].[Li+:11].C[C@H]1CO1.C=C[CH2:20][CH2:10]C=C 10,11=10,20;20,21=21

89430
('h', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -0.00365245824559
('l', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tsigma\t13\t2'), '8') -3.16106070776

CC[O-:10].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.[Na+]

CC[O-:10].C1=CC(=[C:20](C=C1)[F:21])[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1=C(C=CC=C1)[N+](=O)[O-].[F-:21].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.[Na+] 10=20;20,21=21
n_O > σ^*_C-F CC[O-:10].C1=CC(=[C:20](C=C1)[F:21])[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1=C(C=CC=C1)[N+](=O)[O-].[F-:21].[Na+] 10=20;20,21=21

89449
('h', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') -0.00365245824559
('l', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[F:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '8\tpi\t7\t2'), '8') -0.0576318556554

CC[O-:10].[CH:20]1=[CH:21]C(=C(C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][CH:20]1[CH-:21]C(=C(C=C1)F)[N+](=O)[O-].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])F.[Na+] 10=20;20,21=21
n_O > π^*_C=C CC[O-:10].[CH:20]1=[CH:21]C(=C(C=C1)F)[N+](=O)[O-].[Na+]>>CC[O:10][CH:20]1[CH-:21]C(=C(C=C1)F)[N+](=O)[O-].[Na+] 10=20;20,21=21

89767
('h', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '8') 1.28983780075
('l', '[H:23][C:8]1=[C:7]([C:2](=[C:1]([C:6](=[C:5]1[H:20])[H:21])[Cl:13])[N+:9](=[O:11])[O-:12])[H:22].[H:15][C:3]([H:16])([H:17])[C:4]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '2\tsigma\t9\t2'), '8') -7.65932526329

CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+]

CC[O-:10].C1=C[C:20](=C(C=C1)Cl)[N+:21](=O)[O-].[Na+]>>CC[O:10][C:20]1=C(C=CC=C1)Cl.[N:21](=O)[O-].[Na+]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=C CC[O-:10].C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[Na+]>>CC[O:10][C:20]1(C=CC=C[C-:21]1[N+](=O)[O-])Cl.[Na+] 10=20;20,21=21
n_O > σ^*_C-N CC[O-:10].C1=C[C:20](=C(C=C1)Cl)[N+:21](=O)[O-].[Na+]>>CC[O:10][C:20]1=C(C=CC=C1)Cl.[N:21](=O)[O-].[Na+] 10=20;20,21=21

90091
('h', '[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '8') 2.46590038815
('l', '[H:21][C:8]1=[C:7]([C:1](=[C:2]([C:3](=[C:4]1[N+:11](=[O:12])[O-:13])[H:22])[H:23])[I:9])[H:20].[H:15][C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[O-:10].[Na+:14]', ('10\tsp3\tNone\t2', '3\tpi\t4\t2'), '8') 1.1421290105

CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+]

CC[O-:10].C1=CC(=C[CH:20]=[C:21]1[N+](=O)[O-])I.[Na+]>>CC[O:10][CH:20]1C=C(C=C[C-:21]1[N+](=O)[O-])I.[Na+]
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=C > π^*_C=C CC[O-:10].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>CC[O:10][C:20]1(C=C[C-:23]([CH:22]=[CH:21]1)[N+](=O)[O-])I.[Na+] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C CC[O-:10].C1=CC(=C[CH:20]=[C:21]1[N+](=O)[O-])I.[Na+]>>CC[O:10][CH:20]1C=C(C=C[C-:21]1[N+](=O)[O-])I.[Na+] 10=20;20,21=21

90178
('h', '[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]', ('10\tsp\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '8') 1.43119345783
('l', '[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]', ('10\tsp\tNone\t2', '6\tpi\t7\t2;4\tsigma\t9\t2'), '8') -3.98106259364

[C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+]

[C-:10]#N.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[Na+]>>C1=[C:22]=[CH:21][CH:20](C(=C1)I)[C:10]#N.[N:23](=O)[O-].[Na+]
( 10 sp None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp None 2 20 pi 21 2; 22 sigma 23 2 )
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+] 10=20;20,21=21,22;22,23=23
n_C > π^*_C=C > σ^*_C-N [C-:10]#N.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[Na+]>>C1=[C:22]=[CH:21][CH:20](C(=C1)I)[C:10]#N.[N:23](=O)[O-].[Na+] 10=20;20,21=21,22;22,23=23

90207
('h', '[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]', ('10\tsp\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '8') 1.43119345783
('l', '[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]', ('10\tsp\tNone\t2', '11\tpi\t9\t2'), '8') -13.9106528809

[C-:10]#N.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[Na+]>>C1=CC(=CC=C1[N:21]([O-])[O:20][C:10]#N)I.[Na+]
( 10 sp None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp None 2 20 pi 21 2 )
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+] 10=20;20,21=21,22;22,23=23
n_C > π^*_O=N [C-:10]#N.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[Na+]>>C1=CC(=CC=C1[N:21]([O-])[O:20][C:10]#N)I.[Na+] 10=20;20,21=21

90209
('h', '[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]', ('10\tsp\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '8') 1.43119345783
('l', '[H:15][C:7]1=[C:6]([C:1](=[C:2]([C:3](=[C:4]1[N+:9](=[O:11])[O-:12])[H:16])[H:17])[I:8])[H:14].[C-:10]#[N:5].[Na+:13]', ('10\tsp\tNone\t2', '13\ts\tNone\t0'), '8') -2.68434174609

[C-:10]#N.C1=CC(=CC=C1[N+](=O)[O-])I.[Na+:20]>>C1=CC(=CC=C1[N+](=O)[O-])I.[C:10](#N)[Na:20]
( 10 sp None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp None 2 20 s None 0 )
n_C > π^*_C=C > π^*_C=C [C-:10]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[Na+]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([C:10]#N)I.[Na+] 10=20;20,21=21,22;22,23=23
n_C > p_Na [C-:10]#N.C1=CC(=CC=C1[N+](=O)[O-])I.[Na+:20]>>C1=CC(=CC=C1[N+](=O)[O-])I.[C:10](#N)[Na:20] 10=20

94680
('h', '[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '8') -6.46605636521
('l', '[H:24][c:6]1[c:7]([c:8]([c:9]([c:10]([c:11]1[C:12]([H:27])([H:28])[C:13]([H:29])([H:30])[C:4]([H:31])([H:32])[Br:5])[H:26])[F:14])[N+:15](=[O:16])[O-:17])[H:25].[H:19][C:2]([H:20])([H:21])[C:3]([H:22])([H:23])[O-:1].[Na+:18]', ('1\tsp3\tNone\t2', '8\tsigma\t15\t2'), '8') -8.09933821964

CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21]

CC[O-:10].c1c[c:20](c(cc1CCCBr)F)[N+:21](=O)[O-].[Na+]>>CC[O:10][c:20]1ccc(cc1F)CCCBr.[N:21](=O)[O-].[Na+]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-Br CC[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[Na+]>>CC[O:10][CH2:20]CCc1ccc(c(c1)F)[N+](=O)[O-].[Na+].[Br-:21] 10=20;20,21=21
n_O > σ^*_C-N CC[O-:10].c1c[c:20](c(cc1CCCBr)F)[N+:21](=O)[O-].[Na+]>>CC[O:10][c:20]1ccc(cc1F)CCCBr.[N:21](=O)[O-].[Na+] 10=20;20,21=21

95507
('h', '[H:15][C:9]([H:16])([H:17])/[C:3](=[C:1](\\[C@:7]([H:8])([C:6]([H:12])([H:13])[H:14])[Br:11])/[O-:2])/[Br:10].[Br:4][Br:5]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '138') -11.0923849659
('l', '[H:15][C:9]([H:16])([H:17])/[C:3](=[C:1](\\[C@:7]([H:8])([C:6]([H:12])([H:13])[H:14])[Br:11])/[O-:2])/[Br:10].[Br:4][Br:5]', ('2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '138') -11.4558165369
$C[C@@H](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.[Br:20][Br:21]>>C[C@@H]([C:11](=[O:12])[C:10](C)(Br)[Br:20])Br.[Br-:21]$ $C[C@@H](/C(=C(\C)/Br)/[O-:10])Br.[Br:20][Br:21]>>C[C@@H](/C(=C(\C)/Br)/[O:10][Br:20])Br.[Br-:21]$
C[C@@H](/C(=C(\C)/Br)/[O-:10])Br.[Br:20][Br:21]>>C[C@@H](/C(=C(\C)/Br)/[O:10][Br:20])Br.[Br-:21]
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π_C=C > σ^*_Br-Br C[C@@H](/[C:11](=[C:10](\C)/Br)/[O-:12])Br.[Br:20][Br:21]>>C[C@@H]([C:11](=[O:12])[C:10](C)(Br)[Br:20])Br.[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_Br-Br C[C@@H](/C(=C(\C)/Br)/[O-:10])Br.[Br:20][Br:21]>>C[C@@H](/C(=C(\C)/Br)/[O:10][Br:20])Br.[Br-:21] 10=20;20,21=21

96347
('h', '[H:8][C:1]([H:9])([H:10])[C@@:3]([H:4])([C:2]#[N:6])[Br:7].[H:11][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '138') -2.85622807027
('l', '[H:8][C:1]([H:9])([H:10])[C@@:3]([H:4])([C:2]#[N:6])[Br:7].[H:11][O-:5]', ('5\tsp3\tNone\t2', '6\tpi\t2\t2;3\tsigma\t7\t2'), '138') -3.09341502992

C[C@@H:22]([C:21]#[N:20])[Br:23].[OH-:10]>>C[C@H:22]=[C:21]=[N:20][OH:10].[Br-:23]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2; 22 sigma 23 2 )
n_O > σ^*_H-C [H:20][C@:21](C)(C#N)Br.[OH-:10]>>[H:20][OH:10].C[C@@-:21](C#N)Br 10=20;20,21=21
n_O > π^*_N#C > σ^*_C-Br C[C@@H:22]([C:21]#[N:20])[Br:23].[OH-:10]>>C[C@H:22]=[C:21]=[N:20][OH:10].[Br-:23] 10=20;20,21=21,22;22,23=23

96377
('h', '[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C:3]([H:4])([H:9])[N+:6](=[O:7])[O-:8].[H:15][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '138') -3.52931071069
('l', '[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C:3]([H:4])([H:9])[N+:6](=[O:7])[O-:8].[H:15][O-:5]', ('5\tsp3\tNone\t2', '3\tsigma\t6\t2'), '138') -10.6342030638

CC[CH2:20][N+:21](=O)[O-].[OH-:10]>>CC[CH2:20][OH:10].[N:21](=O)[O-]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][CH:21](CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[CH-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-N CC[CH2:20][N+:21](=O)[O-].[OH-:10]>>CC[CH2:20][OH:10].[N:21](=O)[O-] 10=20;20,21=21

96378
('h', '[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C:3]([H:4])([H:9])[N+:6](=[O:7])[O-:8].[H:15][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '138') -3.52931071069
('l', '[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C:3]([H:4])([H:9])[N+:6](=[O:7])[O-:8].[H:15][O-:5]', ('5\tsp3\tNone\t2', '10\tsigma\t1\t2;3\tsigma\t6\t2'), '138') -11.085280384

[H:20][CH:21](C)[CH2:22][N+:23](=O)[O-].[OH-:10]>>[H:20][OH:10].C[CH:21]=[CH2:22].[N:23](=O)[O-]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_H-C [H:20][CH:21](CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[CH-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-N [H:20][CH:21](C)[CH2:22][N+:23](=O)[O-].[OH-:10]>>[H:20][OH:10].C[CH:21]=[CH2:22].[N:23](=O)[O-] 10=20;20,21=21,22;22,23=23

96491
('h', '[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '138') -3.13612239067
('l', '[H:12][C:2]([H:13])([H:14])[C:1]([H:10])([H:11])[C@@:3]([H:4])([N+:6](=[O:7])[O-:8])[Br:9].[H:15][O-:5]', ('5\tsp3\tNone\t2', '10\tsigma\t1\t2'), '138') -3.22757612096

[H:20][CH:21](C)[C@@H]([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].C[CH-:21][C@@H]([N+](=O)[O-])Br
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][C@:21](CC)([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].CC[C@@-:21]([N+](=O)[O-])Br 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[C@@H]([N+](=O)[O-])Br.[OH-:10]>>[H:20][OH:10].C[CH-:21][C@@H]([N+](=O)[O-])Br 10=20;20,21=21

97964
('h', '[H:35][C:15]([H:36])([H:37])[C:14]([H:33])([H:34])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:38])([H:39])[C:18]([H:40])([H:41])[H:42])[C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8]([H:29])([H:30])[C:9]([H:31])([H:32])[Br:10].[H:43][C:19]([H:44])([H:45])[C:20]([H:46])([C:21]([H:47])([H:48])[H:49])[N-:5][C:22]([H:50])([C:23]([H:51])([H:52])[H:53])[C:24]([H:54])([H:55])[H:56]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '139') -4.73134796436
('l', '[H:35][C:15]([H:36])([H:37])[C:14]([H:33])([H:34])[O:13][C:11](=[O:12])[C:3]([H:4])([C:1](=[O:2])[O:16][C:17]([H:38])([H:39])[C:18]([H:40])([H:41])[H:42])[C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[C:8]([H:29])([H:30])[C:9]([H:31])([H:32])[Br:10].[H:43][C:19]([H:44])([H:45])[C:20]([H:46])([C:21]([H:47])([H:48])[H:49])[N-:5][C:22]([H:50])([C:23]([H:51])([H:52])[H:53])[C:24]([H:54])([H:55])[H:56]', ('5\tsp3\tNone\t2', '9\tsigma\t10\t2'), '139') -5.62878479512

[H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23]

CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC.CC(C)[N-:10]C(C)C>>CCOC(=O)C(CCC[CH2:20][N:10](C(C)C)C(C)C)C(=O)OCC.[Br-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C > π^*_C=O [H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CCO[C:22](=[C:21](CCCCBr)C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-Br CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC.CC(C)[N-:10]C(C)C>>CCOC(=O)C(CCC[CH2:20][N:10](C(C)C)C(C)C)C(=O)OCC.[Br-:21] 10=20;20,21=21

98187
('h', '[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[H:17].[H:18][C:7]([H:19])([H:20])[C:8]([H:21])([C:9]([H:22])([H:23])[H:24])[N-:5][C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '139') -2.45556622253
('l', '[H:4][C:3]([H:13])([H:14])[C:1](=[O:2])[C:6]([H:15])([H:16])[H:17].[H:18][C:7]([H:19])([H:20])[C:8]([H:21])([C:9]([H:22])([H:23])[H:24])[N-:5][C:10]([H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '139') -2.93704835019

[H:20][CH2:21][C:22](=[O:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])[O-:23]

CC(C)[N-:10]C(C)C.C[C:20](=[O:21])C>>CC(C)[N:10](C(C)C)[C:20](C)(C)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > π^*_C=O CC(C)[N-:10]C(C)C.C[C:20](=[O:21])C>>CC(C)[N:10](C(C)C)[C:20](C)(C)[O-:21] 10=20;20,21=21

98218
('h', '[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20].[H:21][C:8]([H:22])([H:23])[C:9]([H:24])([C:10]([H:25])([H:26])[H:27])[N-:5][C:11]([H:28])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '139') -2.5674102305
('l', '[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[H:20].[H:21][C:8]([H:22])([H:23])[C:9]([H:24])([C:10]([H:25])([H:26])[H:27])[N-:5][C:11]([H:28])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34]', ('5\tsp3\tNone\t2', '16\tsigma\t6\t2;1\tpi\t2\t2'), '139') -3.02400900803

[H:20][CH2:21][C:22](=[O:23])CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C:22](=[CH2:21])[O-:23]

[H:20][CH:21](C)[C:22](=[O:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH:21]=[C:22](C)[O-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23

101158
('h', '[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]', ('5\tsp3\tNone\t2', '4\tsigma\t2\t2'), '139') -3.46912216265
('l', '[H:35][c:15]1[c:16]([c:17]([c:12]([c:13]([c:14]1[H:34])[H:33])[C:11]([H:31])([H:32])/[C:1](=[C:3](\\[H:24])/[C:6](=[O:7])[N:8]([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])/[O:2][H:4])[H:37])[H:36].[H:38][C:18]([H:39])([H:40])[C:19]([H:41])([C:20]([H:42])([H:43])[H:44])[N-:5][C:21]([H:45])([C:22]([H:46])([H:47])[H:48])[C:23]([H:49])([H:50])[H:51]', ('5\tsp3\tNone\t2', '6\tpi\t7\t2'), '139') -4.29587770998
$[H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21]$ $CC(C)[N-:10]C(C)C.CN(C)[C:20](=[O:21])/C=C(/Cc1ccccc1)\O>>CC(C)[N:10](C(C)C)[C:20](/C=C(/Cc1ccccc1)\O)(N(C)C)[O-:21]$
CC(C)[N-:10]C(C)C.CN(C)[C:20](=[O:21])/C=C(/Cc1ccccc1)\O>>CC(C)[N:10](C(C)C)[C:20](/C=C(/Cc1ccccc1)\O)(N(C)C)[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > σ^*_H-O [H:20][O:21]/C(=C\C(=O)N(C)C)/Cc1ccccc1.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.CN(C)C(=O)/C=C(/Cc1ccccc1)\[O-:21] 10=20;20,21=21
n_N > π^*_C=O CC(C)[N-:10]C(C)C.CN(C)[C:20](=[O:21])/C=C(/Cc1ccccc1)\O>>CC(C)[N:10](C(C)C)[C:20](/C=C(/Cc1ccccc1)\O)(N(C)C)[O-:21] 10=20;20,21=21

101578
('h', '[H:2]/[C:3](=[C:4](\\[C:6]([H:14])([H:15])[H:16])/[Br:5])/[C:7]([H:17])([H:18])[H:19].[H:20][C:8]([H:21])([H:22])[C:9]([H:23])([C:10]([H:24])([H:25])[H:26])[N-:1][C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33]', ('1\tsp3\tNone\t2', '2\tsigma\t3\t2;4\tsigma\t5\t2'), '139') 0.257737792709
('l', '[H:2]/[C:3](=[C:4](\\[C:6]([H:14])([H:15])[H:16])/[Br:5])/[C:7]([H:17])([H:18])[H:19].[H:20][C:8]([H:21])([H:22])[C:9]([H:23])([C:10]([H:24])([H:25])[H:26])[N-:1][C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33]', ('1\tsp3\tNone\t2', '14\tsigma\t6\t2'), '139') -0.544498445798
$[H:20]/[C:21](=[C:22](\C)/[Br:23])/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[C:21]C.[Br-:23]$ $[H:20][CH2:21]/C(=C/C)/Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C(/[CH2-:21])\Br$
[H:20][CH2:21]/C(=C/C)/Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C(/[CH2-:21])\Br
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[C:21]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]/C(=C/C)/Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C=C(/[CH2-:21])\Br 10=20;20,21=21

101579
('h', '[H:2]/[C:3](=[C:4](\\[C:6]([H:14])([H:15])[H:16])/[Br:5])/[C:7]([H:17])([H:18])[H:19].[H:20][C:8]([H:21])([H:22])[C:9]([H:23])([C:10]([H:24])([H:25])[H:26])[N-:1][C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33]', ('1\tsp3\tNone\t2', '2\tsigma\t3\t2;4\tsigma\t5\t2'), '139') 0.257737792709
('l', '[H:2]/[C:3](=[C:4](\\[C:6]([H:14])([H:15])[H:16])/[Br:5])/[C:7]([H:17])([H:18])[H:19].[H:20][C:8]([H:21])([H:22])[C:9]([H:23])([C:10]([H:24])([H:25])[H:26])[N-:1][C:11]([H:27])([C:12]([H:28])([H:29])[H:30])[C:13]([H:31])([H:32])[H:33]', ('1\tsp3\tNone\t2', '17\tsigma\t7\t2'), '139') -0.46216961019
$[H:20]/[C:21](=[C:22](\C)/[Br:23])/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[C:21]C.[Br-:23]$ $[H:20][CH2:21]/C=C(/C)\Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C(=C/[CH2-:21])/Br$
[H:20][CH2:21]/C=C(/C)\Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C(=C/[CH2-:21])/Br
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C > σ^*_C-Br [H:20]/[C:21](=[C:22](\C)/[Br:23])/C.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C[C:22]#[C:21]C.[Br-:23] 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH2:21]/C=C(/C)\Br.CC(C)[N-:10]C(C)C>>[H:20][N:10](C(C)C)C(C)C.C/C(=C/[CH2-:21])/Br 10=20;20,21=21

102966
('h', '[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') -2.6670715344
('l', '[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]', ('5\tsp3\tNone\t2', '2\tpi\t1\t2'), '140') -18.4815942012

CC[O-:10].C[N+:21](=[O:20])[O-]>>CC[O:10][O:20][N:21](C)[O-]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > π^*_O=N CC[O-:10].C[N+:21](=[O:20])[O-]>>CC[O:10][O:20][N:21](C)[O-] 10=20;20,21=21

103461
('h', '[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5].[H:14][C:2]([H:15])([H:16])[C:1]([C:6]([H:17])([H:18])[H:19])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:20]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') -2.36778818974
('l', '[H:21][C:11]([H:22])([H:23])[C:12]([H:24])([H:25])[O-:5].[H:14][C:2]([H:15])([H:16])[C:1]([C:6]([H:17])([H:18])[H:19])([C:3]([H:4])([H:13])[N+:8](=[O:9])[O-:10])[O:7][H:20]', ('5\tsp3\tNone\t2', '20\tsigma\t7\t2'), '140') -5.45517457599

[H:20][O:21]C(C)(C)C[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC(C)(C[N+](=O)[O-])[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][CH:21](C(C)(C)O)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC(C)([CH-:21][N+](=O)[O-])O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(C)(C)C[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.CC(C)(C[N+](=O)[O-])[O-:21] 10=20;20,21=21

103500
('h', '[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') -2.6670715344
('l', '[H:11][C:7]([H:12])([H:13])[C:8]([H:14])([H:15])[O-:5].[H:4][C:3]([H:9])([H:10])[N+:1](=[O:2])[O-:6]', ('5\tsp3\tNone\t2', '6\tsigma\t1\t2'), '140') -10.5693769698

CC[O-:10].C[N+:21](=O)[O-:20]>>CC[O:10][O-:20].C[N:21]=O
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_O-N CC[O-:10].C[N+:21](=O)[O-:20]>>CC[O:10][O-:20].C[N:21]=O 10=20;20,21=21

104783
('h', '[H:10024][C:10003](=[C:10001]([C@@:10004]1([C:10012]([C:10011]([C:10010]([C:10009]([C@:10007]1([H:10008])[C:10006]([H:10013])([H:10014])[H:10015])([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])[Cl:10005])[O-:10002])[H:10025].[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '140') 0.388180693116
('l', '[H:10024][C:10003](=[C:10001]([C@@:10004]1([C:10012]([C:10011]([C:10010]([C:10009]([C@:10007]1([H:10008])[C:10006]([H:10013])([H:10014])[H:10015])([H:10016])[H:10017])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])[Cl:10005])[O-:10002])[H:10025].[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '10024\tsigma\t10003\t2;10001\tsigma\t10004\t2'), '140') -1.00918906741

C[C@H]1CCCC[C@]1(C(=C)[O-])Cl.C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].C[C@H]1CCCC[C@]1(C(=C)[O-])Cl.[Cl-:21]

[H:20][CH:21]=[C:22]([C@@:23]1(CCCC[C@@H]1C)Cl)[O-].C[C@H]1CCCC[C@]1([C:11](=[CH2:10])[O-:12])Cl>>[H:20][CH2:10][C:11](=[O:12])[C@@]1(CCCC[C@@H]1C)Cl.C[C@H]1CCCC[C@-:23]1Cl.[CH:21]#[C:22][O-]
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@]1(C(=C)[O-])Cl.C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].C[C@H]1CCCC[C@]1(C(=C)[O-])Cl.[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([C@@:23]1(CCCC[C@@H]1C)Cl)[O-].C[C@H]1CCCC[C@]1([C:11](=[CH2:10])[O-:12])Cl>>[H:20][CH2:10][C:11](=[O:12])[C@@]1(CCCC[C@@H]1C)Cl.C[C@H]1CCCC[C@-:23]1Cl.[CH:21]#[C:22][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23

106299
('h', '[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[C:9](=[O:10])[C:11]([H:22])([H:23])[H:24].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '140') -4.45727618828
('l', '[H:4][C:3]([H:14])([H:15])[C:1](=[O:2])[C:6]([H:16])([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[C:9](=[O:10])[C:11]([H:22])([H:23])[H:24].[H:25][C:12]([H:26])([H:27])[C:13]([H:28])([H:29])[O-:5]', ('5\tsp3\tNone\t2', '16\tsigma\t6\t2;1\tpi\t2\t2'), '140') -5.1685694815

[H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[C:22](=[CH2:21])[O-:23]

[H:20][CH:21](CCC(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CC[CH:21]=[C:22](C)[O-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CCCC(=O)C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CCC[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](CCC(=O)C)[C:22](=[O:23])C.CC[O-:10]>>[H:20][O:10]CC.CC(=O)CC[CH:21]=[C:22](C)[O-:23] 10=20;20,21=21,22;22,23=23

107477
('h', '[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:10][C:6]([H:16])([H:17])[H:18])[H:21].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '140') -6.56912821262
('l', '[H:20][C:4](=[C:3]([H:19])[C:1](=[O:2])[O:10][C:6]([H:16])([H:17])[H:18])[H:21].[H:14][C:7](=[C:8]([C:5]([H:11])([H:12])[H:13])[O-:9])[H:15]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '1\tpi\t2\t2'), '140') -8.67391011177

C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC

C[C:11](=[CH2:10])[O-:12].CO[C:20](=[O:21])C=C>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])OC
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2 )
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20]>>C[C:11](=[O:12])[CH2:10][CH2:20][CH:21]=[C:22]([O-:23])OC 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=O C[C:11](=[CH2:10])[O-:12].CO[C:20](=[O:21])C=C>>C[C:11](=[O:12])[CH2:10][C:20](C=C)([O-:21])OC 10,11=10,20;12=11;20,21=21

108687
('h', '[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '140') -4.85227835855
('l', '[H:25][C:7]1=[C:8]([C:11]([C:10]([C:6]([C:12]1([H:26])[H:27])([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])[O-:9].[H:17][C:4](=[C:3]([H:16])[C:1](=[O:2])[C:5]([H:13])([H:14])[H:15])[H:18]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '16\tsigma\t3\t2;1\tpi\t2\t2'), '140') -4.97479839921

C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23]

[H:20][C:21](=C)[C:22](=[O:23])C.C1CC[C:11](=[CH:10]C1)[O-:12]>>[H:20][CH:10]1CCCC[C:11]1=[O:12].C[C:22](=[C:21]=C)[O-:23]
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π_C=C > π^*_C=C > π^*_C=O C[C:22](=[O:23])[CH:21]=[CH2:20].C1CC[C:11](=[CH:10]C1)[O-:12]>>C[C:22](=[CH:21][CH2:20][CH:10]1CCCC[C:11]1=[O:12])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C:21](=C)[C:22](=[O:23])C.C1CC[C:11](=[CH:10]C1)[O-:12]>>[H:20][CH:10]1CCCC[C:11]1=[O:12].C[C:22](=[C:21]=C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23

114182
('h', '[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '140') -3.64137125773
('l', '[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](/[O-:9])\\[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19])/[C:11](=[O:12])[C:13]([H:23])([H:24])[H:25]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '31\tsigma\t3\t2;1\tpi\t2\t2'), '140') -4.06781846634

CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C

[H:20][C:21]1=CCCC[C:22]1=[O:23].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12]>>[H:20][CH:10](C(=O)C)[C:11](=[O:12])OCC.C1CC=[C:21]=[C:22](C1)[O-:23]
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π_C=C > π^*_C=C > π^*_C=O CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCO[C:11](=[O:12])[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])C(=O)C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][C:21]1=CCCC[C:22]1=[O:23].CCO/[C:11](=[CH:10]/C(=O)C)/[O-:12]>>[H:20][CH:10](C(=O)C)[C:11](=[O:12])OCC.C1CC=[C:21]=[C:22](C1)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23

136543
('h', '[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '140') -4.95218357891
('l', '[H:13][C:1](=[O:2])[C:3]([H:4])([H:12])[C@:6]([H:7])([C:8]([H:14])([H:15])[H:16])[O:9][H:17].[H:18][C:10]([H:19])([H:20])[C:11]([H:21])([H:22])[O-:5]', ('5\tsp3\tNone\t2', '17\tsigma\t9\t2'), '140') -5.53866462993

[H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH:21]=[CH:22][O-:23])O

[H:20][O:21][C@@H](C)CC=O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H](CC=O)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@H](C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@@H](C)CC=O.CC[O-:10]>>[H:20][O:10]CC.C[C@@H](CC=O)[O-:21] 10=20;20,21=21

137677
('h', '[H:14][C:6]1([C:1](=[O:2])[C:3]([C@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '140') -5.21159150209
('l', '[H:14][C:6]1([C:1](=[O:2])[C:3]([C@:8]([C:7]1([H:16])[H:17])([C:9]([H:18])([H:19])[H:20])[O:10][H:21])([H:4])[H:13])[H:15].[H:22][C:11]([H:23])([H:24])[C:12]([H:25])([H:26])[O-:5]', ('5\tsp3\tNone\t2', '21\tsigma\t10\t2'), '140') -5.4216969798

[H:20][CH:21]1[C:22](=[O:23])CC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CC[C:22](=[CH:21]1)[O-:23])O

[H:20][O:21][C@@]1(CCC(=O)C1)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC(=O)C1)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@@]1(C)O.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@@]1(CCC(=O)C1)C.CC[O-:10]>>[H:20][O:10]CC.C[C@]1(CCC(=O)C1)[O-:21] 10=20;20,21=21

146307
('h', '[H:10][C:1]([H:11])([H:12])[C:3]([H:4])([H:9])[C:2]#[N:6].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') -2.16614680744
('l', '[H:10][C:1]([H:11])([H:12])[C:3]([H:4])([H:9])[C:2]#[N:6].[H:13][C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[O-:5]', ('5\tsp3\tNone\t2', '10\tsigma\t1\t2'), '140') -2.44340775305

[H:20][CH2:21]CC#N.CC[O-:10]>>[H:20][O:10]CC.[CH2-:21]CC#N
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][CH:21](C)C#N.CC[O-:10]>>[H:20][O:10]CC.C[CH-:21]C#N 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CC#N.CC[O-:10]>>[H:20][O:10]CC.[CH2-:21]CC#N 10=20;20,21=21

146343
('h', '[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[N+:2](=[O:6])[O-:7].[H:14][C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') -2.4318432396
('l', '[H:11][C:1]([H:12])([H:13])[C:3]([H:4])([H:10])[N+:2](=[O:6])[O-:7].[H:14][C:8]([H:15])([H:16])[C:9]([H:17])([H:18])[O-:5]', ('5\tsp3\tNone\t2', '7\tsigma\t2\t2'), '140') -10.5657609224

CC[N+:21](=O)[O-:20].CC[O-:10]>>CC[N:21]=O.CC[O:10][O-:20]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][CH:21](C)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.C[CH-:21][N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_O-N CC[N+:21](=O)[O-:20].CC[O-:10]>>CC[N:21]=O.CC[O:10][O-:20] 10=20;20,21=21

147144
('h', '[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '140') -5.01071198357
('l', '[H:41][c:22]1[c:23]([c:24]([c:19]([c:20]([c:21]1[H:40])[H:39])[C:17](=[O:18])[O:16][C:1](=[O:2])[C:15]([H:37])([H:38])[C:13](=[O:14])[C:12]([H:35])([H:36])[c:9]2[c:10]([c:11]([c:6]([c:7]([c:8]2[H:32])[H:31])[H:30])[H:34])[H:33])[H:43])[H:42].[H:25][C:3]([H:26])([H:27])[C:4]([H:28])([H:29])[O-:5]', ('5\tsp3\tNone\t2', '37\tsigma\t15\t2;13\tpi\t14\t2'), '140') -5.12485708046

CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC(=O)c2ccccc2.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C(=O)OC(=O)c2ccccc2)[O-:23]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2>>CC[O:10][C:20](CC(=O)Cc1ccccc1)([O-:21])OC(=O)c2ccccc2 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC(=O)c2ccccc2.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C[C:22](=[CH:21]C(=O)OC(=O)c2ccccc2)[O-:23] 10=20;20,21=21,22;22,23=23

150306
('h', '[H:12][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[O-:5].[H:4][C:3]([H:11])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') -2.39632661531
('l', '[H:12][C:9]([H:13])([H:14])[C:10]([H:15])([H:16])[O-:5].[H:4][C:3]([H:11])([C:1]#[N:2])[N+:6](=[O:7])[O-:8]', ('5\tsp3\tNone\t2', '8\tsigma\t6\t2'), '140') -10.5434008734

CC[O-:10].C(C#N)[N+:21](=O)[O-:20]>>CC[O:10][O-:20].C(C#N)[N:21]=O
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][CH:21](C#N)[N+](=O)[O-].CC[O-:10]>>[H:20][O:10]CC.[CH-:21](C#N)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_O-N CC[O-:10].C(C#N)[N+:21](=O)[O-:20]>>CC[O:10][O-:20].C(C#N)[N:21]=O 10=20;20,21=21

152416
('h', '[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])/[C:7](=[C:6](\\[H:18])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:26])[H:25])[H:24].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '140') -5.4558569495
('l', '[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])/[C:7](=[C:6](\\[H:18])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:26])[H:25])[H:24].[H:27][C:16]([H:28])([H:29])[C:17]([H:30])([H:31])[O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '140') -5.67667169863
$[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O$ $CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)(O)[O-:21]$
CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)(O)[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-O [H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O.CC[O-:10]>>[H:20][O:10]CC.c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_O > π^*_C=O CC[O-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O)/O>>CC[O:10][C:20](/C=C(/Cc1ccccc1)\O)(O)[O-:21] 10=20;20,21=21

153145
('h', '[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '140') -4.82349879567
('l', '[H:13][C:6]([H:14])([H:15])[C:1](=[O:2])[Cl:7].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[O-:5]', ('5\tsp3\tNone\t2', '1\tsigma\t7\t2'), '140') -5.51326873717

CC[O-:10].C[C:20](=O)[Cl:21]>>CC[O:10][C:20](=O)C.[Cl-:21]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=O CC[O-:10].C[C:20](=[O:21])Cl>>CC[O:10][C:20](C)([O-:21])Cl 10=20;20,21=21
n_O > σ^*_C-Cl CC[O-:10].C[C:20](=O)[Cl:21]>>CC[O:10][C:20](=O)C.[Cl-:21] 10=20;20,21=21

156972
('h', '[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '142') -0.495040532269
('l', '[H:90][c:32]1[c:31]([c:30]([c:29]2[c:34]([c:33]1[H:91])-[c:35]3[c:40]([c:39]([c:38]([c:37]([c:36]3[C:28]2([H:87])[C:27]([H:85])([H:86])[O:26][C:24](=[O:25])[N:23]([H:84])[C@@:4]([H:6])([C:1](=[O:2])[O:7]/[C:8](=[N:9]/[C:10]4([C:15]([C:14]([C:13]([C:12]([C:11]4([H:62])[H:63])([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])[H:61])/[N:16]([H:72])[C:17]5([C:22]([C:21]([C:20]([C:19]([C:18]5([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:73])[C:3]([H:58])([H:59])[H:60])[H:92])[H:93])[H:94])[H:95])[H:88])[H:89].[H:100][c:45]1[c:44]([c:43]([c:48]([c:47]([c:46]1[C:49]([H:103])([H:104])[O:50][C:51](=[O:52])[C@@:53]([H:54])([C:55]([H:105])([H:106])[C:56]([H:107])([H:108])[O:57][H:109])[N:5]([H:110])[H:111])[H:101])[H:102])[O:42][C:41]([H:96])([H:97])[H:98])[H:99]', ('50\tsp3\tNone\t2', '1\tpi\t2\t2'), '142') -0.550561610523

C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6

C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)C[O:10]C(=O)[C@@H](CCO)N>>C[C@H]([C:20]([O-:21])(O/C(=N/C1CCCCC1)/NC2CCCCC2)[O+:10](Cc3ccc(cc3)OC)C(=O)[C@@H](CCO)N)NC(=O)OCC4c5ccccc5-c6c4cccc6
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_N > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)COC(=O)[C@@H](CCO)[NH2:10]>>C[C@H]([C:20]([NH2+:10][C@H](CCO)C(=O)OCc1ccc(cc1)OC)([O-:21])O/C(=N/C2CCCCC2)/NC3CCCCC3)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21
n_O > π^*_C=O C[C@H]([C:20](=[O:21])O/C(=N/C1CCCCC1)/NC2CCCCC2)NC(=O)OCC3c4ccccc4-c5c3cccc5.COc1ccc(cc1)C[O:10]C(=O)[C@@H](CCO)N>>C[C@H]([C:20]([O-:21])(O/C(=N/C1CCCCC1)/NC2CCCCC2)[O+:10](Cc3ccc(cc3)OC)C(=O)[C@@H](CCO)N)NC(=O)OCC4c5ccccc5-c6c4cccc6 10=20;20,21=21

162279
('h', '[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]', ('3\tsp3\tNone\t2', '2\tsigma\t1\t2'), '142') -9.17819653461
('l', '[H:90][C:38]1([C:39]([C:40]([C:35]([C:36]([C:37]1([H:88])[H:89])([H:86])[H:87])([H:85])[N-:3][C:33](=[O:34])[N:32]([H:84])[C:29]2([C:30]([C:31]([C:26]([C:27]([C:28]2([H:77])[H:78])([H:75])[H:76])([H:73])[H:74])([H:82])[H:83])([H:80])[H:81])[H:79])([H:94])[H:95])([H:92])[H:93])[H:91].[H:55][C:16]1([C:17]([C:18]([C:13]([C:14]([C:15]1([H:53])[H:54])([H:51])[H:52])([H:50])/[N:12]=[C:11](\\[N:19]([H:61])[C:20]2([C:25]([C:24]([C:23]([C:22]([C:21]2([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])([H:71])[H:72])[H:62])/[O:10][C@@:8]3([C:7]([C:6]([C:5]([C:4]([N+:1]3([H:2])[H:41])([H:42])[H:43])([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])[O-:9])([H:59])[H:60])([H:57])[H:58])[H:56]', ('34\tpi\t33\t2;3\tsp3\tNone\t2', '2\tsigma\t1\t2'), '142') -14.4757415591
$[H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-]$ $[H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)N[C:11](=[O:10])[N-:12]C2CCCCC2>>[H:20][O:10][C:11](=[N:12]C1CCCCC1)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-]$
[H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)N[C:11](=[O:10])[N-:12]C2CCCCC2>>[H:20][O:10][C:11](=[N:12]C1CCCCC1)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)NC(=O)[N-:10]C2CCCCC2>>[H:20][N:10](C1CCCCC1)C(=O)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10=20;20,21=21
n_N > π_O=C > σ^*_H-N [H:20][NH+:21]1CCCC[C@@]1([O-])O/C(=N/C2CCCCC2)/NC3CCCCC3.C1CCC(CC1)N[C:11](=[O:10])[N-:12]C2CCCCC2>>[H:20][O:10][C:11](=[N:12]C1CCCCC1)NC2CCCCC2.C1CCC(CC1)N/C(=N\C2CCCCC2)/O[C@@]3(CCCC[NH:21]3)[O-] 10,11=10,20;12=11;20,21=21

168202
('h', '[H:28]/[C:14](=[C:15](\\[H:29])/[C:16]([H:30])([H:31])[H:32])/[C@@:12]1([C:11]([C:10]([C:9]([C@@:7]([C@@:5]1([H:6])[N+:1]([H:2])([H:18])[C:4]([H:19])([H:20])[H:21])([H:8])[C:17]([H:33])([H:34])[H:35])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:13].[I-:3]', ('3\tsp3\tNone\t2', '2\tsigma\t1\t2'), '143') -7.46659165394
('l', '[H:28]/[C:14](=[C:15](\\[H:29])/[C:16]([H:30])([H:31])[H:32])/[C@@:12]1([C:11]([C:10]([C:9]([C@@:7]([C@@:5]1([H:6])[N+:1]([H:2])([H:18])[C:4]([H:19])([H:20])[H:21])([H:8])[C:17]([H:33])([H:34])[H:35])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])[H:13].[I-:3]', ('3\tsp3\tNone\t2', '8\tsigma\t7\t2;5\tsigma\t1\t2'), '143') -7.56543362883
$[H:20][NH+:21](C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:21]C)C$ $[H:20][C@:21]1(CCC[C@H]([C@@H:22]1[NH2+:23]C)/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@:21](=[C@@H:22]1)C.C[NH2:23]$
[H:20][C@:21]1(CCC[C@H]([C@@H:22]1[NH2+:23]C)/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@:21](=[C@@H:22]1)C.C[NH2:23]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_I > σ^*_H-N [H:20][NH+:21](C)[C@@H]1[C@@H](CCC[C@H]1/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@H]([C@H]1[NH:21]C)C 10=20;20,21=21
n_I > σ^*_H-C > σ^*_C-N [H:20][C@:21]1(CCC[C@H]([C@@H:22]1[NH2+:23]C)/C=C\C)C.[I-:10]>>[H:20][I:10].C/C=C\[C@@H]1CCC[C@:21](=[C@@H:22]1)C.C[NH2:23] 10=20;20,21=21,22;22,23=23

168752
('h', '[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[C:7]([H:18])([H:19])[H:20].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[N:5]([H:13])[H:14]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '144') 0.596999421616
('l', '[H:15][C:6]([H:16])([H:17])[C:1](=[O:2])[C:7]([H:18])([H:19])[H:20].[H:8][C:3]([H:9])([H:10])[C:4]([H:11])([H:12])[N:5]([H:13])[H:14]', ('5\tsp3\tNone\t2', '15\tsigma\t6\t2;1\tpi\t2\t2'), '144') 0.378671661498

CC[NH2:10].C[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)(C)[O-:21]

[H:20][CH2:21][C:22](=[O:23])C.CC[NH2:10]>>[H:20][NH2+:10]CC.C[C:22](=[CH2:21])[O-:23]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_N > π^*_C=O CC[NH2:10].C[C:20](=[O:21])C>>CC[NH2+:10][C:20](C)(C)[O-:21] 10=20;20,21=21
n_N > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])C.CC[NH2:10]>>[H:20][NH2+:10]CC.C[C:22](=[CH2:21])[O-:23] 10=20;20,21=21,22;22,23=23

169241
('h', '[H:37][C:12]([H:38])([H:39])[C:13]([H:40])([H:41])[N:14]([C:15]([H:42])([H:43])[C:16]([H:44])([H:45])[H:46])[C:17]([C:18]([H:47])([H:48])[H:49])([C:19]([H:50])([H:51])[H:52])[O:3][H:53].[H:22][C:2]([H:23])([H:24])[C:1]([H:20])([H:21])[N+:5]([H:4])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[H:29])[C:8]([C:9]([H:30])([H:31])[H:32])([C:10]([H:33])([H:34])[H:35])[O:11][H:36]', ('3\tsp3\tNone\t2', '4\tsigma\t5\t2'), '144') -5.96251112625
('l', '[H:37][C:12]([H:38])([H:39])[C:13]([H:40])([H:41])[N:14]([C:15]([H:42])([H:43])[C:16]([H:44])([H:45])[H:46])[C:17]([C:18]([H:47])([H:48])[H:49])([C:19]([H:50])([H:51])[H:52])[O:3][H:53].[H:22][C:2]([H:23])([H:24])[C:1]([H:20])([H:21])[N+:5]([H:4])([C:6]([H:25])([H:26])[C:7]([H:27])([H:28])[H:29])[C:8]([C:9]([H:30])([H:31])[H:32])([C:10]([H:33])([H:34])[H:35])[O:11][H:36]', ('3\tsp3\tNone\t2', '36\tsigma\t11\t2;8\tsigma\t5\t2'), '144') -6.46946926443

[H:20][N+:21](CC)(CC)C(C)(C)O.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[N:21](CC)C(C)(C)O

[H:20][O:21][C:22](C)(C)[NH+:23](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:23]CC.C[C:22](=[O:21])C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_H-N [H:20][N+:21](CC)(CC)C(C)(C)O.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[N:21](CC)C(C)(C)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-N [H:20][O:21][C:22](C)(C)[NH+:23](CC)CC.CCN(CC)C(C)(C)[OH:10]>>[H:20][OH+:10]C(C)(C)N(CC)CC.CC[NH:23]CC.C[C:22](=[O:21])C 10=20;20,21=21,22;22,23=23

172499
('h', '[H-:5].[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9]', ('5\ts\tNone\t2', '4\tsigma\t3\t2'), '17') -4.97221881162
('l', '[H-:5].[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9]', ('5\ts\tNone\t2', '8\tpi\t7\t2;3\tsigma\t1\t2'), '17') -5.57024258583

[H-:10].CC[C@@H:22]([CH3:23])[N+:21](=[O:20])[O-]>>[H:10][O:20][N+:21](=[C@@H:22]CC)[O-].[CH3-:23]
( 10 s None 2 20 sigma 21 2 )
( 10 s None 2 20 pi 21 2; 22 sigma 23 2 )
n_H > σ^*_H-C [H-:10].[H:20][C@@:21](C)(CC)[N+](=O)[O-]>>[H:10][H:20].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_H > π^*_O=N > σ^*_C-C [H-:10].CC[C@@H:22]([CH3:23])[N+:21](=[O:20])[O-]>>[H:10][O:20][N+:21](=[C@@H:22]CC)[O-].[CH3-:23] 10=20;20,21=21,22;22,23=23

174016
('h', '[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]', ('5\ts\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '17') -7.73972475396
('l', '[H-:5].[H:21][c:13]1[c:14]([c:15]([c:10]([c:11]([c:12]1[H:20])[H:19])[C:9]([H:17])([H:18])[C:1](=[O:2])[C:3]([H:4])([H:16])[C:6](=[O:7])[Cl:8])[H:23])[H:22]', ('5\ts\tNone\t2', '17\tsigma\t9\t2;1\tpi\t2\t2'), '17') -8.03739620263

[H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23]

[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)Cl>>[H:10][H:20].c1ccc(cc1)[CH:21]=[C:22](CC(=O)Cl)[O-:23]
( 10 s None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 s None 2 20 sigma 21 2; 22 pi 23 2 )
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl>>[H:10][H:20].c1ccc(cc1)C[C:22](=[CH:21]C(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)Cl>>[H:10][H:20].c1ccc(cc1)[CH:21]=[C:22](CC(=O)Cl)[O-:23] 10=20;20,21=21,22;22,23=23

175025
('h', '[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]', ('5\ts\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '17') -7.96644304407
('l', '[H-:5].[H:23][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:22])[H:21])[C:8]([H:19])([H:20])[C:6](=[O:7])[C:3]([H:4])([H:18])[C:1](=[O:2])[N:15]([C:16]([H:26])([H:27])[H:28])[C:17]([H:29])([H:30])[H:31])[H:25])[H:24]', ('5\ts\tNone\t2', '19\tsigma\t8\t2;6\tpi\t7\t2'), '17') -8.02195487485

[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23]

[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C>>[H:10][H:20].CN(C)C(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23]
( 10 s None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 s None 2 20 sigma 21 2; 22 pi 23 2 )
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C>>[H:10][H:20].CN(C)[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_H > σ^*_H-C > π^*_C=O [H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C>>[H:10][H:20].CN(C)C(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23

175647
('h', '[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22]', ('5\ts\tNone\t2', '4\tsigma\t3\t2'), '17') -8.23514646856
('l', '[H-:5].[H:21][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:20])[H:19])[C:8]([H:17])([H:18])/[C:7](=[C:6](\\[H:16])/[C:1](=[O:2])[O:3][H:4])/[O:15][H:24])[H:23])[H:22]', ('5\ts\tNone\t2', '1\tpi\t2\t2'), '17') -8.48137303614
$[H-:10].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O$ $[H-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O)/O>>[H:10][C:20](/C=C(/Cc1ccccc1)\O)(O)[O-:21]$
[H-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O)/O>>[H:10][C:20](/C=C(/Cc1ccccc1)\O)(O)[O-:21]
( 10 s None 2 20 sigma 21 2 )
( 10 s None 2 20 pi 21 2 )
n_H > σ^*_H-O [H-:10].[H:20][O:21]C(=O)/C=C(/Cc1ccccc1)\O>>[H:10][H:20].c1ccc(cc1)C/C(=C/C(=O)[O-:21])/O 10=20;20,21=21
n_H > π^*_C=O [H-:10].c1ccc(cc1)C/C(=C/[C:20](=[O:21])O)/O>>[H:10][C:20](/C=C(/Cc1ccccc1)\O)(O)[O-:21] 10=20;20,21=21

177354
('h', '[H:9][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1])[H:10]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '17') 1.56383471142
('l', '[H:9][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:11])([H:12])[C:7]([H:13])([H:14])[C:8]([H:15])([H:16])[O-:1])[H:10]', ('1\tsp3\tNone\t2', '8\tsigma\t7\t2'), '17') -0.477489552724

C1[C@@H](O1)C[CH2:21][CH2:20][O-:10]>>[CH2-:21]C[C@H]1CO1.[CH2:20]=[O:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O C1[C@@H:20]([O:21]1)CCC[O-:10]>>C1C[C@@H:20]([O:10]C1)C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C1[C@@H](O1)C[CH2:21][CH2:20][O-:10]>>[CH2-:21]C[C@H]1CO1.[CH2:20]=[O:10] 10=20;20,21=21

177488
('h', '[H:10][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '17') 0.480463789121
('l', '[H:10][C:2]1([C@:4]([O:5]1)([H:3])[C:6]([H:12])([H:13])[C:7]([H:14])([H:15])[C:8]([H:16])([H:17])[C:9]([H:18])([H:19])[O-:1])[H:11]', ('1\tsp3\tNone\t2', '9\tsigma\t8\t2'), '17') -0.48147284518

C1[C@@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@H:20](C1)C[O-:21]

C1[C@@H](O1)CC[CH2:21][CH2:20][O-:10]>>[CH2-:21]CC[C@H]1CO1.[CH2:20]=[O:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O C1[C@@H:20]([O:21]1)CCCC[O-:10]>>C1CC[O:10][C@H:20](C1)C[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C1[C@@H](O1)CC[CH2:21][CH2:20][O-:10]>>[CH2-:21]CC[C@H]1CO1.[CH2:20]=[O:10] 10=20;20,21=21

180657
('h', '[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '19') -0.981235634525
('l', '[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]', ('2\tsp3\tNone\t2', '1\tsigma\t5\t2'), '19') -2.78929554415

C[CH2:21][C@H:20]([O-:10])O[C@H](C)[O-]>>C[CH2-:21].C[C@H]([O-])O[C@H:20]=[O:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@H:20]([O-:10])O[C@H](C)[O-]>>C[CH2-:21].C[C@H]([O-])O[C@H:20]=[O:10] 10=20;20,21=21

180861
('h', '[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '19') -0.981235634525
('l', '[H:11][C:4]([H:12])([H:13])[C:5]([H:14])([H:15])[C@:1]([H:6])([O-:2])[O:3][C@@:7]([H:8])([C:9]([H:16])([H:17])[H:18])[O-:10]', ('2\tsp3\tNone\t2', '1\tsigma\t5\t2'), '19') -2.78929554415

C[CH2:21][C@H:20]([O-:10])O[C@@H](C)[O-]>>C[CH2-:21].C[C@@H]([O-])O[C@H:20]=[O:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O CC[C@H:20]([O-:10])[O:21][C@@H](C)[O-]>>CC[C@@H:20]=[O:10].C[C@H]([O-:21])[O-] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C@H:20]([O-:10])O[C@@H](C)[O-]>>C[CH2-:21].C[C@@H]([O-])O[C@H:20]=[O:10] 10=20;20,21=21

184329
('h', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[H:15])/[C:9]([H:16])([H:17])[H:18].[H:19][C:10]([H:20])([H:21])[C:11](=[O:12])[O-:5]', ('5\tsp3\tNone\t2', '1\tsigma\t2\t2;3\tsigma\t4\t2'), '790') -1.68578970904
('l', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:13])([H:14])[H:15])/[C:9]([H:16])([H:17])[H:18].[H:19][C:10]([H:20])([H:21])[C:11](=[O:12])[O-:5]', ('5\tsp3\tNone\t2', '6\tsigma\t4\t2'), '790') -3.23365091403
$[H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C[C:21]#[N:22].CC(=O)[O-:23]$

C/C=N/[O:21][C:20](=O)C.CC(=O)[O-:10]>>C/C=N/[O-:21].C[C:20](=O)[O:10]C(=O)C
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/C.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.C[C:21]#[N:22].CC(=O)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-O C/C=N/[O:21][C:20](=O)C.CC(=O)[O-:10]>>C/C=N/[O-:21].C[C:20](=O)[O:10]C(=O)C 10=20;20,21=21

185336
('h', '[H:24]/[C:12](=[N:13]\\[O:7][H:25])/[C@:10]([H:11])([C:9]([H:22])([H:23])[O:15][H:27])[O:14][H:26].[H:16][C:3]([H:17])([H:18])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:19])([H:20])[H:21]', ('7\tsp3\tNone\t2', '1\tpi\t2\t2'), '790') -1.3169677508
('l', '[H:24]/[C:12](=[N:13]\\[O:7][H:25])/[C@:10]([H:11])([C:9]([H:22])([H:23])[O:15][H:27])[O:14][H:26].[H:16][C:3]([H:17])([H:18])[C:4](=[O:5])[O:6][C:1](=[O:2])[C:8]([H:19])([H:20])[H:21]', ('6\tsp3\tNone\t2', '1\tpi\t2\t2'), '790') -1.40495566593

CC(=O)O[C:20](=[O:21])C.C([C@@H](/C=N/[OH:10])O)O>>CC(=O)O[C:20](C)([O-:21])[OH+:10]/N=C/[C@H](CO)O

CC(=O)[O:10][C:20](=[O:21])C.C([C@@H](/C=N/O)O)O>>C[C:20](=[O+:10]C(=O)C)[O-:21].C([C@@H](/C=N/O)O)O
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=O CC(=O)O[C:20](=[O:21])C.C([C@@H](/C=N/[OH:10])O)O>>CC(=O)O[C:20](C)([O-:21])[OH+:10]/N=C/[C@H](CO)O 10=20;20,21=21
n_O > π^*_C=O CC(=O)[O:10][C:20](=[O:21])C.C([C@@H](/C=N/O)O)O>>C[C:20](=[O+:10]C(=O)C)[O-:21].C([C@@H](/C=N/O)O)O 10=20;20,21=21

185624
('h', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]', ('5\tsp3\tNone\t2', '1\tsigma\t2\t2;3\tsigma\t4\t2'), '790') -1.99521994988
('l', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]', ('5\tsp3\tNone\t2', '1\tsigma\t2\t2'), '790') -2.7901276649
$[H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O$ $[H:20]/[C:21](=N\OC(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O/N=[C-:21]/[C@H](CO)O$
[H:20]/[C:21](=N\OC(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O/N=[C-:21]/[C@H](CO)O
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C [H:20]/[C:21](=N\OC(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O/N=[C-:21]/[C@H](CO)O 10=20;20,21=21

185638
('h', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]', ('5\tsp3\tNone\t2', '1\tsigma\t2\t2;3\tsigma\t4\t2'), '790') -1.99521994988
('l', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]', ('5\tsp3\tNone\t2', '17\tsigma\t8\t2;6\tpi\t7\t2'), '790') -4.45304780527
$[H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O$

[H:20][CH2:21][C:22](=[O:23])O/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[CH2:21]=[C:22]([O-:23])O/N=C/[C@H](CO)O
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])O/N=C/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.[CH2:21]=[C:22]([O-:23])O/N=C/[C@H](CO)O 10=20;20,21=21,22;22,23=23

185661
('h', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]', ('5\tsp3\tNone\t2', '1\tsigma\t2\t2;3\tsigma\t4\t2'), '790') -1.99521994988
('l', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]', ('5\tsp3\tNone\t2', '22\tsigma\t12\t2;11\tsigma\t9\t2'), '790') -3.21097947974
$[H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O$

[H:20][O:21][CH2:22][C@@H:23](/C=N/OC(=O)C)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O/N=C/[C@@H-:23]O.[CH2:22]=[O:21]
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][C@@H:23](/C=N/OC(=O)C)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O/N=C/[C@@H-:23]O.[CH2:22]=[O:21] 10=20;20,21=21,22;22,23=23

185678
('h', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]', ('5\tsp3\tNone\t2', '1\tsigma\t2\t2;3\tsigma\t4\t2'), '790') -1.99521994988
('l', '[H:1]/[C:2](=[N:3]\\[O:4][C:6](=[O:7])[C:8]([H:17])([H:18])[H:19])/[C@:9]([H:10])([C:11]([H:20])([H:21])[O:12][H:22])[O:13][H:23].[H:24][C:14]([H:25])([H:26])[C:15](=[O:16])[O-:5]', ('5\tsp3\tNone\t2', '22\tsigma\t12\t2'), '790') -5.53746206945
$[H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O$

[H:20][O:21]C[C@@H](/C=N/OC(=O)C)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O/N=C/[C@H](C[O-:21])O
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > σ^*_N-O [H:20]/[C:21](=[N:22]\[O:23]C(=O)C)/[C@H](CO)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)[O-:23].C([C@@H]([C:21]#[N:22])O)O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21]C[C@@H](/C=N/OC(=O)C)O.CC(=O)[O-:10]>>[H:20][O:10]C(=O)C.CC(=O)O/N=C/[C@H](C[O-:21])O 10=20;20,21=21

188551
('h', '[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '791') -3.70097286375
('l', '[H:62][c:16]1[c:17]([c:18]([c:13]([c:14]([c:15]1[H:61])[H:60])[C:12]([H:58])([H:59])[C@:10]([H:11])([C:19](=[O:20])[O:21][C:22]([H:65])([H:66])[c:23]2[c:28]([c:27]([c:26]([c:25]([c:24]2[H:67])[H:68])[O:29][C:30]([H:71])([H:72])[H:73])[H:69])[H:70])[N:9]([H:57])[C:7](=[O:8])[C@@:5]([H:6])([C:4]([H:54])([H:55])[H:56])[N:31]([H:74])[C@@:1]([O-:2])([O:32][C:33]([H:75])([H:76])[C:34]3([c:42]4[c:43]([c:44]([c:45]([c:46]([c:41]4-[c:40]5[c:35]3[c:36]([c:37]([c:38]([c:39]5[H:81])[H:80])[H:79])[H:78])[H:85])[H:84])[H:83])[H:82])[H:77])[O:3][N:47]6[C:52](=[O:53])[C:51]([C:50]([C:48]6=[O:49])([H:86])[H:87])([H:88])[H:89])[H:64])[H:63]', ('2\tsp3\tNone\t2', '26\tsigma\t29\t2'), '791') -3.88080450659

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21]

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2cc[c:20](cc2)[O:21]C)N[C@@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@@H]1C(=O)N[C@@H](C(=O)OCc2cc[c:20](cc2)[O:10][C@](N1)(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O)Cc7ccccc7.C[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@@:20]([O-:10])(OCC3c4ccccc4-c5c3cccc5)[O:21]N6C(=O)CCC6=O>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)N[C@:20](=[O:10])OCC3c4ccccc4-c5c3cccc5.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2cc[c:20](cc2)[O:21]C)N[C@@]([O-:10])(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O>>C[C@@H]1C(=O)N[C@@H](C(=O)OCc2cc[c:20](cc2)[O:10][C@](N1)(OCC3c4ccccc4-c5c3cccc5)ON6C(=O)CCC6=O)Cc7ccccc7.C[O-:21] 10=20;20,21=21

191861
('h', '[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '791') -3.70097286375
('l', '[H:74][c:34]1[c:33]([c:32]([c:31]2[c:36]([c:35]1[H:75])-[c:37]3[c:42]([c:41]([c:40]([c:39]([c:38]3[C:30]2([H:71])[C:29]([H:69])([H:70])[O:28][C@@:1]([N:27]([H:68])[C@@:5]([H:6])([C:7](=[O:8])[N:9]([H:53])[C@@:10]([H:11])([C:15](=[O:16])[O:17][C:18]([H:59])([H:60])[c:19]4[c:24]([c:23]([c:22]([c:21]([c:20]4[H:61])[H:62])[O:25][C:26]([H:65])([H:66])[H:67])[H:63])[H:64])[C:12]([H:54])([H:55])[C:13]([H:56])([H:57])[O:14][H:58])[C:4]([H:50])([H:51])[H:52])([O-:2])[O:3][N:43]5[C:48](=[O:49])[C:47]([C:46]([C:44]5=[O:45])([H:80])[H:81])([H:82])[H:83])[H:76])[H:77])[H:78])[H:79])[H:72])[H:73]', ('2\tsp3\tNone\t2', '11\tsigma\t10\t2;15\tpi\t16\t2'), '791') -4.45275872298

C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21]

[H:20][C@@:21](CCO)([C:22](=[O:23])OCc1ccc(cc1)OC)NC(=O)[C@@H](C)N[C@@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@@:21](=[C:22]([O-:23])OCc1ccc(cc1)OC)CCO)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_C-O C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@@:20]([O-:10])(OCC2c3ccccc3-c4c2cccc4)[O:21]N5C(=O)CCC5=O>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)N[C@:20](=[O:10])OCC2c3ccccc3-c4c2cccc4.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](CCO)([C:22](=[O:23])OCc1ccc(cc1)OC)NC(=O)[C@@H](C)N[C@@]([O-:10])(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O>>[H:20][O:10][C@](N[C@H](C)C(=O)N[C@@:21](=[C:22]([O-:23])OCc1ccc(cc1)OC)CCO)(OCC2c3ccccc3-c4c2cccc4)ON5C(=O)CCC5=O 10=20;20,21=21,22;22,23=23

194362
('h', '[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]', ('2\tsp3\tNone\t2', '1\tsigma\t3\t2'), '791') -4.20165782131
('l', '[H:43][c:15]1[c:14]([c:13]([c:12]2[c:17]([c:16]1[H:44])-[c:18]3[c:23]([c:22]([c:21]([c:20]([c:19]3[C:11]2([H:40])[C:10]([H:38])([H:39])[O:9][C@@:1]([O-:2])([O:8][C:7]([H:36])([H:37])/[C:6](=[C:5](\\[H:34])/[C:4]([H:31])([H:32])[H:33])/[H:35])[O:3][N:24]4[C:29](=[O:30])[C:28]([C:27]([C:25]4=[O:26])([H:49])[H:50])([H:51])[H:52])[H:45])[H:46])[H:47])[H:48])[H:41])[H:42]', ('2\tsp3\tNone\t2', '1\tsigma\t8\t2'), '791') -4.37392596781

C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21]

C/C=C/C[O:21][C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>C/C=C/C[O-:21].c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])ON4C(=O)CCC4=O
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O C/C=C/CO[C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O>>C/C=C/CO[C@@:20](=[O:10])OCC1c2ccccc2-c3c1cccc3.C1CC(=O)N(C1=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-O C/C=C/C[O:21][C@:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O>>C/C=C/C[O-:21].c1ccc2c(c1)-c3ccccc3C2CO[C@@:20](=[O:10])ON4C(=O)CCC4=O 10=20;20,21=21

194963
('h', '[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]', ('6\tsp3\tNone\t2', '7\tsigma\t1\t2;2\tsigma\t3\t2'), '792') 4.23327919506
('l', '[H:72][c:33]1[c:34]([c:35]([c:30]([c:31]([c:32]1[H:71])[H:70])[C:29]([H:68])([H:69])[C@:27]([H:28])([C:36](=[O:37])[O:38][C:39]([H:75])([H:76])[c:40]2[c:45]([c:44]([c:43]([c:42]([c:41]2[H:77])[H:78])[O:46][C:47]([H:81])([H:82])[H:83])[H:79])[H:80])[N:26]([H:67])[C:24](=[O:25])[C@@:21]([H:22])([C:23]([H:64])([H:65])[H:66])[N:20]([H:63])[C:18](=[O:19])[O:3][C:2]([H:61])([H:62])[C:1]3([c:13]4[c:14]([c:15]([c:16]([c:17]([c:12]4-[c:11]5[c:4]3[c:5]([c:8]([c:9]([c:10]5[H:56])[H:55])[H:54])[H:53])[H:60])[H:59])[H:58])[H:57])[H:7])[H:74])[H:73].[H:84][C:48]1([C:52]([C:51]([N:6]([C:50]([C:49]1([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:85]', ('6\tsp3\tNone\t2', '67\tsigma\t26\t2;27\tsigma\t29\t2'), '792') 3.73243470545

[H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3

[H:20][N:21]([C@H:22]([CH2:23]c1ccccc1)C(=O)OCc2ccc(cc2)OC)C(=O)[C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)[N:21]=[C@@H:22]C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.[CH2-:23]c1ccccc1
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](Cc4ccccc4)C(=O)OCc5ccc(cc5)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-N > σ^*_C-C [H:20][N:21]([C@H:22]([CH2:23]c1ccccc1)C(=O)OCc2ccc(cc2)OC)C(=O)[C@@H](C)NC(=O)OCC3c4ccccc4-c5c3cccc5.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)[N:21]=[C@@H:22]C(=O)OCc1ccc(cc1)OC)NC(=O)OCC2c3ccccc3-c4c2cccc4.[CH2-:23]c1ccccc1 10=20;20,21=21,22;22,23=23

195620
('h', '[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]', ('6\tsp3\tNone\t2', '7\tsigma\t1\t2;2\tsigma\t3\t2'), '792') 4.40108415101
('l', '[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]', ('6\tsp3\tNone\t2', '18\tsigma\t20\t2'), '792') 0.754503631364

[H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3

C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C:20](=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH-:21].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=O)[NH+:10]4CCCCC4
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-N C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH:21][C:20](=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)[NH-:21].c1ccc2c(c1)-c3ccccc3C2CO[C:20](=O)[NH+:10]4CCCCC4 10=20;20,21=21

195669
('h', '[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]', ('6\tsp3\tNone\t2', '7\tsigma\t1\t2;2\tsigma\t3\t2'), '792') 4.40108415101
('l', '[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]', ('6\tsp3\tNone\t2', '63\tsigma\t26\t2;27\tsigma\t32\t2'), '792') 2.97523557306

[H:20][N:21]([C@H:22](CCO)[C:23](=O)OCc1ccc(cc1)OC)C(=O)[C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)[N:21]=[C@H:22]CCO)NC(=O)OCC1c2ccccc2-c3c1cccc3.COc1ccc(cc1)CO[C-:23]=O
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-N > σ^*_C-C [H:20][N:21]([C@H:22](CCO)[C:23](=O)OCc1ccc(cc1)OC)C(=O)[C@@H](C)NC(=O)OCC2c3ccccc3-c4c2cccc4.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)[N:21]=[C@H:22]CCO)NC(=O)OCC1c2ccccc2-c3c1cccc3.COc1ccc(cc1)CO[C-:23]=O 10=20;20,21=21,22;22,23=23

195850
('h', '[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]', ('6\tsp3\tNone\t2', '7\tsigma\t1\t2;2\tsigma\t3\t2'), '792') 4.40108415101
('l', '[H:51][c:9]1[c:8]([c:5]([c:4]2[c:11]([c:10]1[H:52])-[c:12]3[c:17]([c:16]([c:15]([c:14]([c:13]3[C:1]2([H:7])[C:2]([H:57])([H:58])[O:3][C:18](=[O:19])[N:20]([H:59])[C@@:21]([H:22])([C:24](=[O:25])[N:26]([H:63])[C@@:27]([H:28])([C:32](=[O:33])[O:34][C:35]([H:69])([H:70])[c:36]4[c:41]([c:40]([c:39]([c:38]([c:37]4[H:71])[H:72])[O:42][C:43]([H:75])([H:76])[H:77])[H:73])[H:74])[C:29]([H:64])([H:65])[C:30]([H:66])([H:67])[O:31][H:68])[C:23]([H:60])([H:61])[H:62])[H:53])[H:54])[H:55])[H:56])[H:49])[H:50].[H:78][C:44]1([C:48]([C:47]([N:6]([C:46]([C:45]1([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:79]', ('33\tpi\t32\t2;34\tsp3\tNone\t2', '7\tsigma\t1\t2;2\tsigma\t3\t2'), '792') 3.4999765596

[H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)[C:11](=[O:10])[O:12]Cc4ccc(cc4)OC.C1CCNCC1>>[H:20][O:10][C:11](=[O+:12]Cc1ccc(cc1)OC)[C@@H](CCO)NC(=O)[C@@H](C)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_N > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)C(=O)OCc4ccc(cc4)OC.C1CC[NH:10]CC1>>[H:20][NH+:10]1CCCCC1.C[C@H](C(=O)N[C@H](CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3 10=20;20,21=21,22;22,23=23
n_O > π_O=C > σ^*_H-C > σ^*_C-O [H:20][C:21]1(c2ccccc2-c3c1cccc3)[CH2:22][O:23]C(=O)N[C@H](C)C(=O)N[C@H](CCO)[C:11](=[O:10])[O:12]Cc4ccc(cc4)OC.C1CCNCC1>>[H:20][O:10][C:11](=[O+:12]Cc1ccc(cc1)OC)[C@@H](CCO)NC(=O)[C@@H](C)NC(=O)[O-:23].[CH2:22]=[C:21]1c2ccccc2-c3c1cccc3.C1CCNCC1 10,11=10,20;12=11;20,21=21,22;22,23=23

197970
('h', '[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') -3.29397471278
('l', '[H:15][C:6]([H:16])([H:17])[C:2]([H:13])([H:14])[C@@:3]([H:4])([C:1]([H:10])([H:11])[H:12])[N+:7](=[O:8])[O-:9].[H:18][O-:5]', ('5\tsp3\tNone\t2', '9\tsigma\t7\t2'), '87') -12.0222366689

CC[C@@H](C)[N+:21](=O)[O-:20].[OH-:10]>>CC[C@@H](C)[N:21]=O.[OH:10][O-:20]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][C@@:21](C)(CC)[N+](=O)[O-].[OH-:10]>>[H:20][OH:10].CC[C@@-:21](C)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_O-N CC[C@@H](C)[N+:21](=O)[O-:20].[OH-:10]>>CC[C@@H](C)[N:21]=O.[OH:10][O-:20] 10=20;20,21=21

198718
('h', '[H:4][C:3]([H:7])([H:8])[N+:1](=[O:2])[O-:6].[H:9][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') -3.76762952373
('l', '[H:4][C:3]([H:7])([H:8])[N+:1](=[O:2])[O-:6].[H:9][O-:5]', ('5\tsp3\tNone\t2', '2\tpi\t1\t2'), '87') -20.2868669764

C[N+:21](=[O:20])[O-].[OH-:10]>>C[N:21]([O-])[O:20][OH:10]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-C [H:20][CH2:21][N+](=O)[O-].[OH-:10]>>[H:20][OH:10].[CH2-:21][N+](=O)[O-] 10=20;20,21=21
n_O > π^*_O=N C[N+:21](=[O:20])[O-].[OH-:10]>>C[N:21]([O-])[O:20][OH:10] 10=20;20,21=21

199217
('h', '[H:11][C:8]([H:12])([H:13])[C@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') -3.23255065698
('l', '[H:11][C:8]([H:12])([H:13])[C@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]', ('5\tsp3\tNone\t2', '14\tsigma\t9\t2;6\tsigma\t8\t2'), '87') -3.89915482468

[H:20][CH:21](C#N)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21]C#N)O

[H:20][O:21][C@H:22]([CH3:23])CC#N.[OH-:10]>>[H:20][OH:10].[CH3-:23].C([C@H:22]=[O:21])C#N
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]([CH3:23])CC#N.[OH-:10]>>[H:20][OH:10].[CH3-:23].C([C@H:22]=[O:21])C#N 10=20;20,21=21,22;22,23=23

199321
('h', '[H:11][C:8]([H:12])([H:13])[C@@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') -3.23255065698
('l', '[H:11][C:8]([H:12])([H:13])[C@@:6]([H:7])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:14].[H:15][O-:5]', ('5\tsp3\tNone\t2', '14\tsigma\t9\t2'), '87') -6.63891022165

[H:20][O:21][C@@H](C)CC#N.[OH-:10]>>[H:20][OH:10].C[C@@H](CC#N)[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C [H:20][CH:21](C#N)[C@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@@H]([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@@H](C)CC#N.[OH-:10]>>[H:20][OH:10].C[C@@H](CC#N)[O-:21] 10=20;20,21=21

199433
('h', '[H:11][C:7]([H:12])([H:13])[C:6]([C:8]([H:14])([H:15])[H:16])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:17].[H:18][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') -3.19997218702
('l', '[H:11][C:7]([H:12])([H:13])[C:6]([C:8]([H:14])([H:15])[H:16])([C:3]([H:4])([H:10])[C:1]#[N:2])[O:9][H:17].[H:18][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -4.85613216729

[H:20][CH:21](C#N)C(C)(C)O.[OH-:10]>>[H:20][OH:10].CC(C)([CH-:21]C#N)O

[H:20][CH:21]([C:22]#[N:23])C(C)(C)O.[OH-:10]>>[H:20][OH:10].CC(C)([CH:21]=[C:22]=[N-:23])O
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C [H:20][CH:21](C#N)C(C)(C)O.[OH-:10]>>[H:20][OH:10].CC(C)([CH-:21]C#N)O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C#N [H:20][CH:21]([C:22]#[N:23])C(C)(C)O.[OH-:10]>>[H:20][OH:10].CC(C)([CH:21]=[C:22]=[N-:23])O 10=20;20,21=21,22;22,23=23

199923
('h', '[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '87') 0.388180693116
('l', '[H:24][C:3](=[C:1]([C@@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '20\tsigma\t11\t2'), '87') 0.283223639109

[H:20][CH:21]1CC[C@@H]([C@@](C1)([C:11](=[CH2:10])[O-:12])Cl)C>>[H:20][CH2:10][C:11](=[O:12])[C@@]1(C[CH-:21]CC[C@@H]1C)Cl
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21]1CC[C@@H]([C@@](C1)([C:11](=[CH2:10])[O-:12])Cl)C>>[H:20][CH2:10][C:11](=[O:12])[C@@]1(C[CH-:21]CC[C@@H]1C)Cl 10,11=10,20;12=11;20,21=21

200514
('h', '[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '4\tsigma\t5\t2'), '87') 0.388180693116
('l', '[H:24][C:3](=[C:1]([C@:4]1([C:12]([C:11]([C:10]([C:9]([C@:7]1([H:8])[C:6]([H:13])([H:14])[H:15])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])[Cl:5])[O-:2])[H:25]', ('3\tpi\t1\t2;2\tsp3\tNone\t2', '22\tsigma\t12\t2;4\tsigma\t5\t2'), '87') -1.3739710524

[H:20][CH:21]1CCC[C@@H]([C@:22]1([C:11](=[CH2:10])[O-:12])[Cl:23])C>>[H:20][CH2:10][C:11](=[O:12])[C@@:22]1=[CH:21]CCC[C@@H]1C.[Cl-:23]
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > π_C=C > σ^*_C-Cl C[C@H]1CCCC[C@@:20]1([C:11](=[CH2:10])[O-:12])[Cl:21]>>C[C@H]1CCCC[C@:20]12[CH2:10][C:11]2=[O:12].[Cl-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-Cl [H:20][CH:21]1CCC[C@@H]([C@:22]1([C:11](=[CH2:10])[O-:12])[Cl:23])C>>[H:20][CH2:10][C:11](=[O:12])[C@@:22]1=[CH:21]CCC[C@@H]1C.[Cl-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23

205268
('h', '[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -6.39452648163
('l', '[H:17][C:6]1([C:1](=[O:2])[C:3]([C@:10]2([C:11]([C:12]([C:13]([C:14]([C@:8]2([C:7]1([H:19])[H:20])[H:9])([H:27])[H:28])([H:25])[H:26])([H:23])[H:24])([H:21])[H:22])[O:15][H:29])([H:4])[H:16])[H:18].[H:30][O-:5]', ('5\tsp3\tNone\t2', '29\tsigma\t15\t2'), '87') -6.40958401202

[H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O

[H:20][O:21][C@]12CCCC[C@H]1CCC(=O)C2.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CC[C@H]2[C@@]1(CCCC2)O.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2([CH:21]=[C:22](CC[C@@H]2C1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@]12CCCC[C@H]1CCC(=O)C2.[OH-:10]>>[H:20][OH:10].C1CC[C@@]2(CC(=O)CC[C@@H]2C1)[O-:21] 10=20;20,21=21

205463
('h', '[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '87') -4.17311988903
('l', '[H:21][C:4](=[C:3]([H:20])[C:1](=[O:2])[C:6]([H:18])([H:19])[C:5]([H:15])([H:16])[H:17])[H:22].[H:32][C:14]1([C:7](=[C:8]([C:11]([C:12]([C:13]1([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[O-:9])[C:10]([H:23])([H:24])[H:25])[H:33]', ('9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '87') -4.35923639045

CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23]

CC[C:22](=[O:23])[CH:21]=[CH2:20].CC1=C(CCCC1)[O-:10]>>CC[C:22](=[CH:21][CH2:20][O:10]C1=C(CCCC1)C)[O-:23]
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
n_O > π_C=C > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].C[C:10]1=[C:11](CCCC1)[O-:12]>>CC[C:22](=[CH:21][CH2:20][C:10]1(CCCC[C:11]1=[O:12])C)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π^*_C=C > π^*_C=O CC[C:22](=[O:23])[CH:21]=[CH2:20].CC1=C(CCCC1)[O-:10]>>CC[C:22](=[CH:21][CH2:20][O:10]C1=C(CCCC1)C)[O-:23] 10=20;20,21=21,22;22,23=23

207070
('h', '[H:31][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -6.12578609366
('l', '[H:31][C:13]1([C:14](=[O:15])[C@:9]([C:10]([C:11]([C:12]1([H:29])[H:30])([H:27])[H:28])([H:25])[H:26])([C:16]([H:33])([H:34])[H:35])[C:8]([H:23])([H:24])[C:7]([H:21])([H:22])[C:1](=[O:2])[C:3]([H:4])([H:17])[C:6]([H:18])([H:19])[H:20])[H:32].[H:36][O-:5]', ('5\tsp3\tNone\t2', '21\tsigma\t7\t2;1\tpi\t2\t2'), '87') -6.45039310725

[H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23]

[H:20][CH:21](C[C@@]1(CCCCC1=O)C)[C:22](=[O:23])CC.[OH-:10]>>[H:20][OH:10].CC[C:22](=[CH:21]C[C@@]1(CCCCC1=O)C)[O-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[O:23])CC[C@@]1(CCCCC1=O)C.[OH-:10]>>[H:20][OH:10].C[CH:21]=[C:22](CC[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C[C@@]1(CCCCC1=O)C)[C:22](=[O:23])CC.[OH-:10]>>[H:20][OH:10].CC[C:22](=[CH:21]C[C@@]1(CCCCC1=O)C)[O-:23] 10=20;20,21=21,22;22,23=23

208389
('h', '[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -6.31631218667
('l', '[H:13][C:8]([H:14])([H:15])[C:6](=[O:7])[C:3]([H:4])([H:12])[C:1](=[O:2])[O:9][C:10]([H:16])([H:17])[C:11]([H:18])([H:19])[H:20].[H:21][O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') -6.38964388504

[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23]

CCO[C:20](=[O:21])CC(=O)C.[OH-:10]>>CCO[C:20](CC(=O)C)([OH:10])[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)C)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CCO[C:20](=[O:21])CC(=O)C.[OH-:10]>>CCO[C:20](CC(=O)C)([OH:10])[O-:21] 10=20;20,21=21

209250
('h', '[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '87') -3.90095240361
('l', '[H:31][C:3]1=[C:4]([C:15]([C:14]([C:16]([C:1]1=[O:2])([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[H:30].[H:22]/[C:7](=[C:8](\\[C:13]([H:23])([H:24])[H:25])/[O-:9])/[C:11](=[O:12])[O:10][C:6]([H:20])([H:21])[C:5]([H:17])([H:18])[H:19]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '11\tpi\t12\t2'), '87') -11.0934902917
$CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C$ $CCO[C:20](=[O:21])/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>CCO[C:20](=[CH:10][C:11](=[O:12])C)[O-:21].C1CC=CC(=O)C1$
CCO[C:20](=[O:21])/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>CCO[C:20](=[CH:10][C:11](=[O:12])C)[O-:21].C1CC=CC(=O)C1
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2 )
n_O > π_C=C > π^*_C=C > π^*_C=O CCOC(=O)/[CH:10]=[C:11](/C)\[O-:12].C1C[CH:20]=[CH:21][C:22](=[O:23])C1>>CCOC(=O)[CH:10]([CH:20]1CCC[C:22](=[CH:21]1)[O-:23])[C:11](=[O:12])C 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])/[CH:10]=[C:11](/C)\[O-:12].C1CC=CC(=O)C1>>CCO[C:20](=[CH:10][C:11](=[O:12])C)[O-:21].C1CC=CC(=O)C1 10,11=10,20;12=11;20,21=21

210014
('h', '[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '4\tpi\t3\t2;1\tpi\t2\t2'), '87') -5.095148575
('l', '[H:36][C:4](=[C:3]([H:35])[C:1](=[O:2])[O:18][C:17]([H:33])([H:34])[C:16]([H:30])([H:31])[H:32])[H:37].[H:24]/[C:7](=[C:8](/[O-:9])\\[O:13][C:14]([H:25])([H:26])[C:15]([H:27])([H:28])[H:29])/[C:11](=[O:12])[O:10][C:6]([H:22])([H:23])[C:5]([H:19])([H:20])[H:21]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') -7.40121080496

CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23]

CCO[C:20](=[O:21])C=C.CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[CH:10](C(=O)OCC)[C:20](C=C)([O-:21])OCC
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2 )
n_O > π_C=C > π^*_C=C > π^*_C=O CCO[C:22](=[O:23])[CH:21]=[CH2:20].CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:22](=[CH:21][CH2:20][CH:10]([C:11](=[O:12])OCC)C(=O)OCC)[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_O > π_C=C > π^*_C=O CCO[C:20](=[O:21])C=C.CCO/[C:11](=[CH:10]/C(=O)OCC)/[O-:12]>>CCO[C:11](=[O:12])[CH:10](C(=O)OCC)[C:20](C=C)([O-:21])OCC 10,11=10,20;12=11;20,21=21

221122
('h', '[H:15][C:10]([H:16])([H:17])[C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:18][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') -6.60221314449
('l', '[H:15][C:10]([H:16])([H:17])[C:8](=[O:9])[C:7]([H:13])([H:14])[C:6]([H:11])([H:12])[C:1](=[O:2])[O:3][H:4].[H:18][O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') -6.60733011169

CC(=O)CC[C:20](=[O:21])O.[OH-:10]>>CC(=O)CC[C:20](O)([OH:10])[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-O [H:20][O:21]C(=O)CCC(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)CCC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O CC(=O)CC[C:20](=[O:21])O.[OH-:10]>>CC(=O)CC[C:20](O)([OH:10])[O-:21] 10=20;20,21=21

221316
('h', '[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -6.05295576396
('l', '[H:11][C:1](=[O:2])[C:3]([H:4])([H:10])[C@@:6]([H:7])([C:8]([H:12])([H:13])[H:14])[O:9][H:15].[H:16][O-:5]', ('5\tsp3\tNone\t2', '15\tsigma\t9\t2'), '87') -6.63987148647

[H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH:21]=[CH:22][O-:23])O

[H:20][O:21][C@H](C)CC=O.[OH-:10]>>[H:20][OH:10].C[C@H](CC=O)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]([CH:22]=[O:23])[C@@H](C)O.[OH-:10]>>[H:20][OH:10].C[C@H]([CH:21]=[CH:22][O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@H](C)CC=O.[OH-:10]>>[H:20][OH:10].C[C@H](CC=O)[O-:21] 10=20;20,21=21

224320
('h', '[H:16][C:7](=[C:8]([C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:6])([H:10])[H:11])[O-:9])[H:17]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') -3.60275512905
('l', '[H:16][C:7](=[C:8]([C:5]([H:14])([H:15])[C:4]([H:12])([H:13])[C:1](=[O:2])[C:3]([H:6])([H:10])[H:11])[O-:9])[H:17]', ('7\tpi\t8\t2;9\tsp3\tNone\t2', '6\tsigma\t3\t2;1\tpi\t2\t2'), '87') -3.61866525266

C[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21]

[H:20][CH2:21][C:22](=[O:23])CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CC[C:22](=[CH2:21])[O-:23]
( 10 pi 11 2; 12 sp3 None 2 20 pi 21 2 )
( 10 pi 11 2; 12 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > π_C=C > π^*_C=O C[C:20](=[O:21])CC[C:11](=[CH2:10])[O-:12]>>C[C:20]1(CC[C:11](=[O:12])[CH2:10]1)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])CC[C:11](=[CH2:10])[O-:12]>>[H:20][CH2:10][C:11](=[O:12])CC[C:22](=[CH2:21])[O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23

224890
('h', '[H:13][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -6.31223971587
('l', '[H:13][C:6]1([C:1](=[O:2])[C:3]([C@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]', ('5\tsp3\tNone\t2', '22\tsigma\t11\t2'), '87') -6.52292156536

[H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O

[H:20][O:21][C@@]1(CCCC(=O)C1)C.[OH-:10]>>[H:20][OH:10].C[C@]1(CCCC(=O)C1)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@@]1(CCCC(=O)C1)C.[OH-:10]>>[H:20][OH:10].C[C@]1(CCCC(=O)C1)[O-:21] 10=20;20,21=21

225050
('h', '[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -6.31223971587
('l', '[H:13][C:6]1([C:1](=[O:2])[C:3]([C@@:9]([C:8]([C:7]1([H:15])[H:16])([H:17])[H:18])([C:10]([H:19])([H:20])[H:21])[O:11][H:22])([H:4])[H:12])[H:14].[H:23][O-:5]', ('5\tsp3\tNone\t2', '22\tsigma\t11\t2'), '87') -6.52292156536

[H:20][O:21][C@]1(CCCC(=O)C1)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCCC(=O)C1)[O-:21]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21]1[C:22](=[O:23])CCC[C@]1(C)O.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCC[C:22](=[CH:21]1)[O-:23])O 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O:21][C@]1(CCCC(=O)C1)C.[OH-:10]>>[H:20][OH:10].C[C@@]1(CCCC(=O)C1)[O-:21] 10=20;20,21=21

225082
('h', '[H:17][C:10]([H:18])([H:19])[C:9]([H:15])([H:16])[O:8][C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[C:13]([H:22])([H:23])[H:24].[H:25][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -6.22348706618
('l', '[H:17][C:10]([H:18])([H:19])[C:9]([H:15])([H:16])[O:8][C:6](=[O:7])[C:3]([H:4])([H:14])[C:1](=[O:2])[O:11][C:12]([H:20])([H:21])[C:13]([H:22])([H:23])[H:24].[H:25][O-:5]', ('5\tsp3\tNone\t2', '6\tpi\t7\t2'), '87') -6.41499354289

[H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)OCC)[O-:23]

CCO[C:20](=[O:21])CC(=O)OCC.[OH-:10]>>CCOC(=O)C[C:20]([OH:10])([O-:21])OCC
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)OCC)[C:22](=[O:23])OCC.[OH-:10]>>[H:20][OH:10].CCO[C:22](=[CH:21]C(=O)OCC)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > π^*_C=O CCO[C:20](=[O:21])CC(=O)OCC.[OH-:10]>>CCOC(=O)C[C:20]([OH:10])([O-:21])OCC 10=20;20,21=21

234641
('h', '[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2;1\tpi\t2\t2'), '87') -6.35075095438
('l', '[H:22][c:12]1[c:13]([c:14]([c:9]([c:10]([c:11]1[H:21])[H:20])[C:8]([H:18])([H:19])[C:6](=[O:7])[C:3]([H:4])([H:17])[C:1](=[O:2])[N:15]([H:25])[C:16]([H:26])([H:27])[H:28])[H:24])[H:23].[H:29][O-:5]', ('5\tsp3\tNone\t2', '18\tsigma\t8\t2;6\tpi\t7\t2'), '87') -6.5152212312

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23]

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)NC.[OH-:10]>>[H:20][OH:10].CNC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23]
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 pi 23 2 )
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])NC.[OH-:10]>>[H:20][OH:10].CN[C:22](=[CH:21]C(=O)Cc1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)NC.[OH-:10]>>[H:20][OH:10].CNC(=O)C[C:22](=[CH:21]c1ccccc1)[O-:23] 10=20;20,21=21,22;22,23=23

240293
('h', '[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]', ('5\tsp3\tNone\t2', '4\tsigma\t3\t2'), '87') -6.60256854908
('l', '[H:7][C:6]([H:8])([H:9])[C:1](=[O:2])[O:3][H:4].[H:10][O-:5]', ('5\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') -6.92500862997

C[C:20](=[O:21])O.[OH-:10]>>C[C:20](O)([OH:10])[O-:21]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > σ^*_H-O [H:20][O:21]C(=O)C.[OH-:10]>>[H:20][OH:10].CC(=O)[O-:21] 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[O:21])O.[OH-:10]>>C[C:20](O)([OH:10])[O-:21] 10=20;20,21=21

241440
('h', '[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:18])([H:19])[H:20])[C:3]([H:13])([H:14])[C:2]([H:10])([H:11])[H:12])[C:8]([H:15])([H:16])[H:17].[H:21][O-:1]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '87') -2.58010398746
('l', '[H:7][C@:4]1([C@:6]([18O:5]1)([C:9]([H:18])([H:19])[H:20])[C:3]([H:13])([H:14])[C:2]([H:10])([H:11])[H:12])[C:8]([H:15])([H:16])[H:17].[H:21][O-:1]', ('1\tsp3\tNone\t2', '7\tsigma\t4\t2'), '87') -3.06133476599

CC[C@]1([C@H:20]([18O:21]1)C)C.[OH-:10]>>CC[C@@](C)([C@H:20](C)[OH:10])[18O-:21]

[H:20][C@:21]1([C@]([18O]1)(C)CC)C.[OH-:10]>>[H:20][OH:10].CC[C@]1([C@-:21]([18O]1)C)C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-O CC[C@]1([C@H:20]([18O:21]1)C)C.[OH-:10]>>CC[C@@](C)([C@H:20](C)[OH:10])[18O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]1([C@]([18O]1)(C)CC)C.[OH-:10]>>[H:20][OH:10].CC[C@]1([C@-:21]([18O]1)C)C 10=20;20,21=21

241954
('h', '[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '87') -2.7072754465
('l', '[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]', ('1\tsp3\tNone\t2', '12\tsigma\t11\t2;4\tsigma\t5\t2'), '87') -5.80106594041

CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21]

[H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])CC)C.[OH-:10]>>[H:20][OH:10].CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.[Cl-:23]
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-Cl [H:20][C@@:21]1(CCC[C@@H]([C@H:22]1[Cl:23])CC)C.[OH-:10]>>[H:20][OH:10].CC[C@H]1CCC[C@@:21](=[C@H:22]1)C.[Cl-:23] 10=20;20,21=21,22;22,23=23

241963
('h', '[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '87') -2.7072754465
('l', '[H:22][C:9]1([C:10]([C@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]', ('1\tsp3\tNone\t2', '22\tsigma\t9\t2'), '87') -3.31667013629

[H:20][CH:21]1C[C@@H]([C@@H]([C@H](C1)CC)Cl)C.[OH-:10]>>[H:20][OH:10].CC[C@H]1C[CH-:21]C[C@@H]([C@@H]1Cl)C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > σ^*_C-Cl CC[C@H]1CCC[C@@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1C[C@@H]([C@@H]([C@H](C1)CC)Cl)C.[OH-:10]>>[H:20][OH:10].CC[C@H]1C[CH-:21]C[C@@H]([C@@H]1Cl)C 10=20;20,21=21

242163
('h', '[H:22][C:9]1([C:10]([C@@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '87') -2.7072754465
('l', '[H:22][C:9]1([C:10]([C@@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]', ('1\tsp3\tNone\t2', '13\tsigma\t4\t2;11\tsigma\t10\t2'), '87') -3.09858384526

[H:20][C@@:21]1([C@@H:22]([CH2:23]CC[C@@H]1CC)C)Cl.[OH-:10]>>[H:20][OH:10].CC[C@@H](CC[CH2-:23])[C@:21](=[C@@H:22]C)Cl
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_C-Cl CC[C@H]1CCC[C@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@@H:22]([CH2:23]CC[C@@H]1CC)C)Cl.[OH-:10]>>[H:20][OH:10].CC[C@@H](CC[CH2-:23])[C@:21](=[C@@H:22]C)Cl 10=20;20,21=21,22;22,23=23

242166
('h', '[H:22][C:9]1([C:10]([C@@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]', ('1\tsp3\tNone\t2', '4\tsigma\t5\t2'), '87') -2.7072754465
('l', '[H:22][C:9]1([C:10]([C@@:11]([C@:4]([C@@:6]([C:8]1([H:20])[H:21])([H:7])[C:3]([H:18])([H:19])[C:2]([H:15])([H:16])[H:17])([H:13])[Cl:5])([H:12])[C:14]([H:26])([H:27])[H:28])([H:24])[H:25])[H:23].[H:29][O-:1]', ('1\tsp3\tNone\t2', '13\tsigma\t4\t2;11\tsigma\t12\t2'), '87') -2.97660512351

[H:23][C@:22]1(CCC[C@@H]([C@@:21]1([H:20])Cl)CC)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC[C@H]1CCC[C@:22](=[C@@:21]1Cl)C
( 10 sp3 None 2 20 sigma 21 2 )
( 10 sp3 None 2 20 sigma 21 2; 22 sigma 23 2 )
n_O > σ^*_C-Cl CC[C@H]1CCC[C@H]([C@@H:20]1[Cl:21])C.[OH-:10]>>CC[C@H]1CCC[C@H]([C@H:20]1[OH:10])C.[Cl-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][C@:22]1(CCC[C@@H]([C@@:21]1([H:20])Cl)CC)C.[OH-:10]>>[H-:23].[H:20][OH:10].CC[C@H]1CCC[C@:22](=[C@@:21]1Cl)C 10=20;20,21=21,22;22,23=23

242416
('h', '[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') -1.43392540233
('l', '[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[F:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]', ('10\tsp3\tNone\t2', '2\tsigma\t7\t2'), '87') -8.35976844343

C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-]

C1=C[C:20](=C(C=C1)F)[N+:21](=O)[O-].[OH-:10]>>C1=C[C:20](=C(C=C1)F)[OH:10].[N:21](=O)[O-]
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 sigma 21 2 )
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)F)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])F)[N+](=O)[O-] 10=20;20,21=21
n_O > σ^*_C-N C1=C[C:20](=C(C=C1)F)[N+:21](=O)[O-].[OH-:10]>>C1=C[C:20](=C(C=C1)F)[OH:10].[N:21](=O)[O-] 10=20;20,21=21

242813
('h', '[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[Cl:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2'), '87') 0.0716750317958
('l', '[H:15][C:6]1=[C:5]([C:2](=[C:1]([C:4](=[C:3]1[H:12])[H:13])[Cl:11])[N+:7](=[O:8])[O-:9])[H:14].[H:16][O-:10]', ('10\tsp3\tNone\t2', '5\tpi\t6\t2'), '87') -2.22525248467

C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])Cl)[N+](=O)[O-]

[CH:21]1=[CH:20]C(=C(C=C1)Cl)[N+](=O)[O-].[OH-:10]>>[CH-:21]1C=CC(=C([CH:20]1[OH:10])[N+](=O)[O-])Cl
( 10 sp3 None 2 20 pi 21 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=C C1=C[C:21](=[C:20](C=C1)Cl)[N+](=O)[O-].[OH-:10]>>C1=C[C-:21]([C:20](C=C1)([OH:10])Cl)[N+](=O)[O-] 10=20;20,21=21
n_O > π^*_C=C [CH:21]1=[CH:20]C(=C(C=C1)Cl)[N+](=O)[O-].[OH-:10]>>[CH-:21]1C=CC(=C([CH:20]1[OH:10])[N+](=O)[O-])Cl 10=20;20,21=21

243180
('h', '[H:13][C:6]1=[C:5]([C:1](=[C:2]([C:3](=[C:4]1[N+:8](=[O:9])[O-:11])[H:14])[H:15])[I:7])[H:12].[H:16][O-:10]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '87') 1.35148471234
('l', '[H:13][C:6]1=[C:5]([C:1](=[C:2]([C:3](=[C:4]1[N+:8](=[O:9])[O-:11])[H:14])[H:15])[I:7])[H:12].[H:16][O-:10]', ('10\tsp3\tNone\t2', '6\tpi\t5\t2'), '87') -1.9428624354

C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[OH-:10]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([OH:10])I

[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-:10]>>[CH-:21]1[CH:20](C(=CC=C1I)[N+](=O)[O-])[OH:10]
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2 )
n_O > π^*_C=C > π^*_C=C C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[OH-:10]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([OH:10])I 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C [CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-:10]>>[CH-:21]1[CH:20](C(=CC=C1I)[N+](=O)[O-])[OH:10] 10=20;20,21=21

243214
('h', '[H:13][C:6]1=[C:5]([C:1](=[C:2]([C:3](=[C:4]1[N+:8](=[O:9])[O-:11])[H:14])[H:15])[I:7])[H:12].[H:16][O-:10]', ('10\tsp3\tNone\t2', '1\tpi\t2\t2;3\tpi\t4\t2'), '87') 1.35148471234
('l', '[H:13][C:6]1=[C:5]([C:1](=[C:2]([C:3](=[C:4]1[N+:8](=[O:9])[O-:11])[H:14])[H:15])[I:7])[H:12].[H:16][O-:10]', ('10\tsp3\tNone\t2', '6\tpi\t5\t2;1\tsigma\t7\t2'), '87') 1.04125488142

[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-:10]>>C1=[C:22]=[CH:21][CH:20](C(=C1)[N+](=O)[O-])[OH:10].[I-:23]
( 10 sp3 None 2 20 pi 21 2; 22 pi 23 2 )
( 10 sp3 None 2 20 pi 21 2; 22 sigma 23 2 )
n_O > π^*_C=C > π^*_C=C C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.[OH-:10]>>C1=C[C:20]([CH:21]=[CH:22][C-:23]1[N+](=O)[O-])([OH:10])I 10=20;20,21=21,22;22,23=23
n_O > π^*_C=C > σ^*_C-I [CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-:10]>>C1=[C:22]=[CH:21][CH:20](C(=C1)[N+](=O)[O-])[OH:10].[I-:23] 10=20;20,21=21,22;22,23=23

Total pairs: 245429
Total Errors: 2750
Num Skipped: 2610