[H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21]

[CH:10]#[C:11][c:20]1[cH:21]cccc1.Br>>[cH-:21]=cc=cc=[c:20]1[CH:10]=[C+:11]1.Br

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '4\tpi\t9\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > π^*_C-C [CH:10]#[C:11][c:20]1[cH:21]cccc1.Br>>[cH-:21]=cc=cc=[c:20]1[CH:10]=[C+:11]1.Br 10,11=10,20;20,21=21
1

[H:20][c:21]1ccc[cH:23][c:22]1[C:11]#[CH:10].Br>>[H:20][CH:10]=[C+:11][c:22]=[c:21]c=cc=[cH-:23].Br

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '11\tsigma\t5\t2; 4\tpi\t9\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1[C:11]#[CH:10].Br>>[H:20][CH:10]=[C+:11][c:22]=[c:21]c=cc=[cH-:23].Br 10,11=10,20;20,21=21,22;22,23=23
1

[H:21][c:20]1ccccc1[C:11]#[CH:10].Br>>[H-:21].c1ccc2[c:20](c1)[CH:10]=[C+:11]2.Br

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '5\tsigma\t11\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > σ^*_C-H [H:21][c:20]1ccccc1[C:11]#[CH:10].Br>>[H-:21].c1ccc2[c:20](c1)[CH:10]=[C+:11]2.Br 10,11=10,20;20,21=21
1

[CH:10]#[C:11]c1ccc[cH:20][cH:21]1.Br>>[cH-:21]=c1ccc[cH:20][CH:10]=[C+:11]1.Br

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '6\tpi\t5\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > π^*_C-C [CH:10]#[C:11]c1ccc[cH:20][cH:21]1.Br>>[cH-:21]=c1ccc[cH:20][CH:10]=[C+:11]1.Br 10,11=10,20;20,21=21
1

[CH:10]#[C:11]c1cc[cH:20][cH:21]c1.Br>>[cH-:21]1cc2cc[cH:20]1[CH:10]=[C+:11]2.Br

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '7\tsigma\t6\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > σ^*_C:C [CH:10]#[C:11]c1cc[cH:20][cH:21]c1.Br>>[cH-:21]1cc2cc[cH:20]1[CH:10]=[C+:11]2.Br 10,11=10,20;20,21=21
1

[CH:10]#[C:11][c:20]1[cH:21][cH:22][cH:23]cc1.Br>>[cH-:23]=cc=[c:20]1[CH:10]=[C+:11]1.[cH:21]=[cH:22].Br

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '4\tpi\t9\t2; 8\tpi\t7\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > π^*_C-C > π^*_C-C [CH:10]#[C:11][c:20]1[cH:21][cH:22][cH:23]cc1.Br>>[cH-:23]=cc=[c:20]1[CH:10]=[C+:11]1.[cH:21]=[cH:22].Br 10,11=10,20;20,21=21,22;22,23=23
1

[H:20][c:21]1ccccc1[C:11]#[CH:10].Br>>[H:20][CH:10]=[C+:11]c1cccc[c-:21]1.Br

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '11\tsigma\t5\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > σ^*_H-C [H:20][c:21]1ccccc1[C:11]#[CH:10].Br>>[H:20][CH:10]=[C+:11]c1cccc[c-:21]1.Br 10,11=10,20;20,21=21
1

[H:20][Br:21].C#C[c:10]1[cH:11]cccc1>>[H:20][c:10](=cc=cc=[cH+:11])C#C.[Br-:21]

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('4\tpi\t9\t2', '3\tsigma\t20\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C-C > σ^*_H-Br [H:20][Br:21].C#C[c:10]1[cH:11]cccc1>>[H:20][c:10](=cc=cc=[cH+:11])C#C.[Br-:21] 10,11=10,20;20,21=21
1

[H:20][Br:21].C#Cc1ccc[cH:11][cH:10]1>>[H:20][cH:10]=c(c=cc=[cH+:11])C#C.[Br-:21]

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('5\tpi\t6\t2', '3\tsigma\t20\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C-C > σ^*_H-Br [H:20][Br:21].C#Cc1ccc[cH:11][cH:10]1>>[H:20][cH:10]=c(c=cc=[cH+:11])C#C.[Br-:21] 10,11=10,20;20,21=21
1

[H:20][Br:21].C#Cc1[cH:11][cH:10]ccc1>>[H:20][cH:10]1cccc([cH+:11]1)C#C.[Br-:21]

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('8\tsigma\t9\t2', '3\tsigma\t20\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
σ_C:C > σ^*_H-Br [H:20][Br:21].C#Cc1[cH:11][cH:10]ccc1>>[H:20][cH:10]1cccc([cH+:11]1)C#C.[Br-:21] 10,11=10,20;20,21=21
1

[H:10][C:11]#Cc1ccccc1.[H:20][Br:21]>>[H:10][H:20].[C+:11]#Cc1ccccc1.[Br-:21]

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('10\tsigma\t1\t2', '3\tsigma\t20\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.[Br-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-Br [H:10][C:11]#Cc1ccccc1.[H:20][Br:21]>>[H:10][H:20].[C+:11]#Cc1ccccc1.[Br-:21] 10,11=10,20;20,21=21
1

[H:20][Br:21].C#Cc1ccccc1.[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.C#Cc1ccccc1.[Br-:21]

[H:21][C:20]#Cc1ccccc1.[CH:10]#[C:11]c1ccccc1.Br>>[H-:21].c1ccc(cc1)C#[C:20][CH:10]=[C+:11]c2ccccc2.Br

[H:10010][C:10001]#[C:10002][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10011])[H:10012])[H:10013])[H:10014])[H:10015].[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '10001\tsigma\t10010\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].C#Cc1ccccc1.[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.C#Cc1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > σ^*_C-H [H:21][C:20]#Cc1ccccc1.[CH:10]#[C:11]c1ccccc1.Br>>[H-:21].c1ccc(cc1)C#[C:20][CH:10]=[C+:11]c2ccccc2.Br 10,11=10,20;20,21=21
2

[CH:20]#[C:21]c1ccccc1.[CH:10]#[C:11]c1ccccc1.Br>>c1ccc(cc1)[C-:21]=[CH:20][CH:10]=[C+:11]c2ccccc2.Br

[H:10010][C:10001]#[C:10002][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10011])[H:10012])[H:10013])[H:10014])[H:10015].[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '10001\tpi\t10002\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].C#Cc1ccccc1.[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.C#Cc1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > π^*_C#C [CH:20]#[C:21]c1ccccc1.[CH:10]#[C:11]c1ccccc1.Br>>c1ccc(cc1)[C-:21]=[CH:20][CH:10]=[C+:11]c2ccccc2.Br 10,11=10,20;20,21=21
2

[CH:21]#[C:20]c1ccccc1.[CH:10]#[C:11]c1ccccc1.Br>>[CH-:21]=[C:20]([CH:10]=[C+:11]c1ccccc1)c2ccccc2.Br

[H:10010][C:10001]#[C:10002][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10011])[H:10012])[H:10013])[H:10014])[H:10015].[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '10002\tpi\t10001\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].C#Cc1ccccc1.[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.C#Cc1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > π^*_C#C [CH:21]#[C:20]c1ccccc1.[CH:10]#[C:11]c1ccccc1.Br>>[CH-:21]=[C:20]([CH:10]=[C+:11]c1ccccc1)c2ccccc2.Br 10,11=10,20;20,21=21
2

[CH:23]#[C:22][c:21]1cccc[cH:20]1.[CH:10]#[C:11]c1ccccc1.Br>>[CH-:23]=[C:22]=[c:21]1cccc[cH:20]1[CH:10]=[C+:11]c2ccccc2.Br

[H:10010][C:10001]#[C:10002][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10011])[H:10012])[H:10013])[H:10014])[H:10015].[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '10005\tpi\t10004\t2; 10002\tpi\t10001\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].C#Cc1ccccc1.[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.C#Cc1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > π^*_C:C > π^*_C#C [CH:23]#[C:22][c:21]1cccc[cH:20]1.[CH:10]#[C:11]c1ccccc1.Br>>[CH-:23]=[C:22]=[c:21]1cccc[cH:20]1[CH:10]=[C+:11]c2ccccc2.Br 10,11=10,20;20,21=21,22;22,23=23
2

C#[C:20][c:21]1ccccc1.[CH:10]#[C:11]c1ccccc1.Br>>C#[C:20][CH:10]=[C+:11]c1ccccc1.c1cc[c-:21]cc1.Br

[H:10010][C:10001]#[C:10002][c:10004]1[c:10009]([c:10008]([c:10007]([c:10006]([c:10005]1[H:10011])[H:10012])[H:10013])[H:10014])[H:10015].[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('1\tpi\t2\t2', '10002\tsigma\t10004\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].C#Cc1ccccc1.[CH:10]#[C:11]c1ccccc1>>[H:20][CH:10]=[C+:11]c1ccccc1.C#Cc1ccccc1.[Br-:21] 10,11=10,20;20,21=21
π_C#C > σ^*_C-C C#[C:20][c:21]1ccccc1.[CH:10]#[C:11]c1ccccc1.Br>>C#[C:20][CH:10]=[C+:11]c1ccccc1.c1cc[c-:21]cc1.Br 10,11=10,20;20,21=21
2

[H:20][Br:21].[CH:10]#[C:11]c1ccccc1.Br>>[H:20][CH:10]=[C+:11]c1ccccc1.Br.[Br-:21]

[H:20][Br:21].C#Cc1ccccc1.[BrH:10]>>[H:20][BrH+:10].C#Cc1ccccc1.[Br-:21]

[H:10][C:1]#[C:2][c:4]1[c:9]([c:8]([c:7]([c:6]([c:5]1[H:11])[H:12])[H:13])[H:14])[H:15].[H:10003][Br:10020].[H:3][Br:20]
('1\tpi\t2\t2', '3\tsigma\t20\t2') ('10020\tsp3\tNone\t2', '3\tsigma\t20\t2')
π_C#C > σ^*_H-Br [H:20][Br:21].[CH:10]#[C:11]c1ccccc1.Br>>[H:20][CH:10]=[C+:11]c1ccccc1.Br.[Br-:21] 10,11=10,20;20,21=21
n_Br > σ^*_H-Br [H:20][Br:21].C#Cc1ccccc1.[BrH:10]>>[H:20][BrH+:10].C#Cc1ccccc1.[Br-:21] 10=20;20,21=21
3

C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10]

C=[C+:20][c:21]1ccccc1.[Br-:10]>>C=[C+:20][Br:10].c1cc[c-:21]cc1

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_C-C C=[C+:20][c:21]1ccccc1.[Br-:10]>>C=[C+:20][Br:10].c1cc[c-:21]cc1 10=20;20,21=21
4

[H:20][CH:21]=[C+:22]c1ccccc1.[Br-:10]>>[H:20][Br:10].[CH:21]#[C:22]c1ccccc1

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '10\tsigma\t3\t2; 1\tp\tNone\t0')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_H-C > p_C [H:20][CH:21]=[C+:22]c1ccccc1.[Br-:10]>>[H:20][Br:10].[CH:21]#[C:22]c1ccccc1 10=20;20,21=21,22
4

[H:20][c:21]1ccc[cH:23][c:22]1[C+]=C.[Br-:10]>>[H:20][Br:10].[cH-:23]=cc=c[c:21]=[c:22][C+]=C

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tpi\t9\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_H-C > π^*_C-C [H:20][c:21]1ccc[cH:23][c:22]1[C+]=C.[Br-:10]>>[H:20][Br:10].[cH-:23]=cc=c[c:21]=[c:22][C+]=C 10=20;20,21=21,22;22,23=23
4

[CH2:20]=[C+:21][c:22]1cccc[cH:23]1.[Br-:10]>>[cH-:23]1cccc[c:22]1=[C+:21][CH2:20][Br:10]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tpi\t1\t2; 4\tsigma\t5\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > π^*_C=C > σ^*_C:C [CH2:20]=[C+:21][c:22]1cccc[cH:23]1.[Br-:10]>>[cH-:23]1cccc[c:22]1=[C+:21][CH2:20][Br:10] 10=20;20,21=21,22;22,23=23
4

C=[C+]c1cc[cH:21][cH:20]c1.[Br-:10]>>C=[C+]c1cc[cH-:21][cH:20](c1)[Br:10]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_C:C C=[C+]c1cc[cH:21][cH:20]c1.[Br-:10]>>C=[C+]c1cc[cH-:21][cH:20](c1)[Br:10] 10=20;20,21=21
4

C=[C+]c1cc[cH:20][cH:21]c1.[Br-:10]>>C=[C+]c1c[cH-:21][cH:20](cc1)[Br:10]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_C:C C=[C+]c1cc[cH:20][cH:21]c1.[Br-:10]>>C=[C+]c1c[cH-:21][cH:20](cc1)[Br:10] 10=20;20,21=21
4

[H:20][c:21]1[cH:22][cH:23]ccc1[C+]=C.[Br-:10]>>[H:20][Br:10].[cH-:23]=cc=c([c:21]=[cH:22])[C+]=C

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '16\tsigma\t9\t2; 8\tpi\t7\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1[C+]=C.[Br-:10]>>[H:20][Br:10].[cH-:23]=cc=c([c:21]=[cH:22])[C+]=C 10=20;20,21=21,22;22,23=23
4

C=[C+]c1[cH:21][cH:20]ccc1.[Br-:10]>>C=[C+]c1[cH-:21][cH:20](ccc1)[Br:10]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_C:C C=[C+]c1[cH:21][cH:20]ccc1.[Br-:10]>>C=[C+]c1[cH-:21][cH:20](ccc1)[Br:10] 10=20;20,21=21
4

C=[C+][c:23]1[cH:22][cH:21][cH:20]cc1.[Br-:10]>>[cH:21]=[cH:22].C=[C+][c-:23]=cc=[cH:20][Br:10]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '7\tpi\t8\t2; 9\tpi\t4\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > π^*_C-C > π^*_C-C C=[C+][c:23]1[cH:22][cH:21][cH:20]cc1.[Br-:10]>>[cH:21]=[cH:22].C=[C+][c-:23]=cc=[cH:20][Br:10] 10=20;20,21=21,22;22,23=23
4

[H:20][CH:21]=[C+]c1ccccc1.[Br-:10]>>[H:20][Br:10].[CH-:21]=[C+]c1ccccc1

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '10\tsigma\t3\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_H-C [H:20][CH:21]=[C+]c1ccccc1.[Br-:10]>>[H:20][Br:10].[CH-:21]=[C+]c1ccccc1 10=20;20,21=21
4

[H:20][c:21]1ccccc1[C+]=C.[Br-:10]>>[H:20][Br:10].C=[C+]c1cccc[c-:21]1

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '12\tsigma\t5\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_H-C [H:20][c:21]1ccccc1[C+]=C.[Br-:10]>>[H:20][Br:10].C=[C+]c1cccc[c-:21]1 10=20;20,21=21
4

[H:20][c:21]1ccc(cc1)[C+]=C.[Br-:10]>>[H:20][Br:10].C=[C+]c1cc[c-:21]cc1

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('2\tsp3\tNone\t2', '14\tsigma\t7\t2')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
n_Br > σ^*_H-C [H:20][c:21]1ccc(cc1)[C+]=C.[Br-:10]>>[H:20][Br:10].C=[C+]c1cc[c-:21]cc1 10=20;20,21=21
4

[H:11][CH:10]=[C+:20]c1ccccc1.[Br-]>>[H+:11].[CH:10]#[C:20]c1ccccc1.[Br-]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('3\tsigma\t10\t2', '1\tp\tNone\t0')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
σ_C-H > p_C [H:11][CH:10]=[C+:20]c1ccccc1.[Br-]>>[H+:11].[CH:10]#[C:20]c1ccccc1.[Br-] 10,11=10,20
4

[H:11][c:10]1cccc(c1)[C+:20]=C.[Br-]>>[H+:11].C=[C:20]1[c:10]2cccc1c2.[Br-]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('6\tsigma\t13\t2', '1\tp\tNone\t0')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
σ_C-H > p_C [H:11][c:10]1cccc(c1)[C+:20]=C.[Br-]>>[H+:11].C=[C:20]1[c:10]2cccc1c2.[Br-] 10,11=10,20
4

C=[C+:20]c1c[cH:10][cH:11]cc1.[Br-]>>[cH+:11]=cc=c1c[cH:10][C:20]1=C.[Br-]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('8\tpi\t7\t2', '1\tp\tNone\t0')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
π_C-C > p_C C=[C+:20]c1c[cH:10][cH:11]cc1.[Br-]>>[cH+:11]=cc=c1c[cH:10][C:20]1=C.[Br-] 10,11=10,20
4

C=[C+:20][c:10]1[cH:11][cH:12][cH:13]cc1.[Br-]>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10]=[C:20]=C.[Br-]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('4\tpi\t9\t2; 8\tpi\t7\t2', '1\tp\tNone\t0')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
π_C-C > π_C-C > p_C C=[C+:20][c:10]1[cH:11][cH:12][cH:13]cc1.[Br-]>>[cH:12]=[cH:11].[cH+:13]=cc=[c:10]=[C:20]=C.[Br-] 10,11=10,20;12,13=11,12
4

C=[C+:20][c:11]1[cH:10]cccc1.[Br-]>>C=[C:20]1[cH:10]cccc[c+:11]1.[Br-]

[H:14][c:7]1[c:8]([c:9]([c:4]([c:5]([c:6]1[H:13])[H:12])[C+:1]=[C:3]([H:10])[H:11])[H:16])[H:15].[Br-:2]
('2\tsp3\tNone\t2', '1\tp\tNone\t0') ('9\tpi\t4\t2', '1\tp\tNone\t0')
n_Br > p_C C=[C+:20]c1ccccc1.[Br-:10]>>C=[C:20](c1ccccc1)[Br:10] 10=20
π_C-C > p_C C=[C+:20][c:11]1[cH:10]cccc1.[Br-]>>C=[C:20]1[cH:10]cccc[c+:11]1.[Br-] 10,11=10,20
4

[H:20][CH2:21][CH:11]=[CH2:10].F>>[H:20][CH2:10][CH+:11][CH2-:21].F

[H:10][C:1](=[C:2]([H:9])[C:5]([H:6])([H:7])[H:8])[H:11].[H:3][F:4]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('1\tpi\t2\t2', '6\tsigma\t5\t2')
π_C=C > σ^*_H-F [H:20][F:21].C[CH:11]=[CH2:10]>>[H:20][CH2:10][CH+:11]C.[F-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][CH2:21][CH:11]=[CH2:10].F>>[H:20][CH2:10][CH+:11][CH2-:21].F 10,11=10,20;20,21=21
6

[H:10][C:11](=C)C.[H:20][F:21]>>[H:10][H:20].C[C+:11]=C.[F-:21]

[H:10][C:1](=[C:2]([H:9])[C:5]([H:6])([H:7])[H:8])[H:11].[H:3][F:4]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('9\tsigma\t2\t2', '3\tsigma\t4\t2')
π_C=C > σ^*_H-F [H:20][F:21].C[CH:11]=[CH2:10]>>[H:20][CH2:10][CH+:11]C.[F-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-F [H:10][C:11](=C)C.[H:20][F:21]>>[H:10][H:20].C[C+:11]=C.[F-:21] 10,11=10,20;20,21=21
6

[H:20][F:21].CC=C.C[CH:11]=[CH2:10]>>[H:20][CH2:10][CH+:11]C.CC=C.[F-:21]

[H:20][CH:21]=[CH:22][CH3:23].C[CH:11]=[CH2:10].F>>[H:20][CH2:10][CH+:11]C.[CH3-:23].[CH:21]#[CH:22].F

[H:10010][C:10001](=[C:10002]([H:10009])[C:10005]([H:10006])([H:10007])[H:10008])[H:10011].[H:10][C:1](=[C:2]([H:9])[C:5]([H:6])([H:7])[H:8])[H:11].[H:3][F:4]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('1\tpi\t2\t2', '10010\tsigma\t10001\t2; 10002\tsigma\t10005\t2')
π_C=C > σ^*_H-F [H:20][F:21].CC=C.C[CH:11]=[CH2:10]>>[H:20][CH2:10][CH+:11]C.CC=C.[F-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[CH:22][CH3:23].C[CH:11]=[CH2:10].F>>[H:20][CH2:10][CH+:11]C.[CH3-:23].[CH:21]#[CH:22].F 10,11=10,20;20,21=21,22;22,23=23
7

[H:20][F:21].C[CH:11]=[CH2:10].F>>[H:20][CH2:10][CH+:11]C.F.[F-:21]

[H:10][F:11].[H:20][F:21].CC=C>>[H:10][H:20].CC=C.[F-:21].[F+:11]

[H:10][C:1](=[C:2]([H:9])[C:5]([H:6])([H:7])[H:8])[H:11].[H:10003][F:10004].[H:3][F:4]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('10003\tsigma\t10004\t2', '3\tsigma\t4\t2')
π_C=C > σ^*_H-F [H:20][F:21].C[CH:11]=[CH2:10].F>>[H:20][CH2:10][CH+:11]C.F.[F-:21] 10,11=10,20;20,21=21
σ_H-F > σ^*_H-F [H:10][F:11].[H:20][F:21].CC=C>>[H:10][H:20].CC=C.[F-:21].[F+:11] 10,11=10,20;20,21=21
8

C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2

[H:23][CH2:22][C+:21]([H:20])C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H-:23].[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C[C+:21]=[CH2:22]

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '17\tsigma\t5\t2; 3\tsigma\t14\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C+:21]([H:20])C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H-:23].[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C[C+:21]=[CH2:22] 10,11=10,20;20,21=21,22;22,23=23
9

[H:20][CH2:21][CH+:22][CH3:23].C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.[CH3-:23].[CH2:21]=[CH+:22]

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '18\tsigma\t4\t2; 5\tsigma\t3\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH+:22][CH3:23].C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.[CH3-:23].[CH2:21]=[CH+:22] 10,11=10,20;20,21=21,22;22,23=23
9

C[CH+]C.C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21]C2=C1>>C[CH+]C.[CH-:21]1[CH:20]2C=C[C+:11]3[CH:10]2C=CC=C31

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '6\tpi\t7\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C C[CH+]C.C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21]C2=C1>>C[CH+]C.[CH-:21]1[CH:20]2C=C[C+:11]3[CH:10]2C=CC=C31 10,11=10,20;20,21=21
9

C[CH+]C.C1=C[CH:10]=[C:11]2C=C[CH:21]=[CH:20]C2=C1>>C[CH+]C.[CH-:21]1C=C[C+:11]2[CH:10]3[CH:20]1C2=CC=C3

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '7\tpi\t6\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C C[CH+]C.C1=C[CH:10]=[C:11]2C=C[CH:21]=[CH:20]C2=C1>>C[CH+]C.[CH-:21]1C=C[C+:11]2[CH:10]3[CH:20]1C2=CC=C3 10,11=10,20;20,21=21
9

[H:20][C:21]1=C[CH:10]=[C:11]2C=CC=C[C:23]2=[CH:22]1.C[CH+]C>>[H:20][CH:10]1C=[C:21]=[CH:22][C-:23]2[C+:11]1C=CC=C2.C[CH+]C

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '24\tsigma\t10\t2; 9\tpi\t8\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[CH:10]=[C:11]2C=CC=C[C:23]2=[CH:22]1.C[CH+]C>>[H:20][CH:10]1C=[C:21]=[CH:22][C-:23]2[C+:11]1C=CC=C2.C[CH+]C 10,11=10,20;20,21=21,22;22,23=23
9

[H:20][C:21]1=C[CH:10]=[C:11]2C=CC=CC2=[C:22]1[H:23].C[CH+]C>>[H-:23].[H:20][CH:10]1C=[C:21]=[C:22]=C2[C+:11]1C=CC=C2.C[CH+]C

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '24\tsigma\t10\t2; 9\tsigma\t23\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-H [H:20][C:21]1=C[CH:10]=[C:11]2C=CC=CC2=[C:22]1[H:23].C[CH+]C>>[H-:23].[H:20][CH:10]1C=[C:21]=[C:22]=C2[C+:11]1C=CC=C2.C[CH+]C 10,11=10,20;20,21=21,22;22,23=23
9

[H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C:11]2=[CH:10]1.C[CH+]C>>[H:20][CH:10]([C:21]#[CH:22])[C+:11]1C=CC=CC1=[CH-:23].C[CH+]C

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '25\tsigma\t11\t2; 10\tsigma\t9\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C:11]2=[CH:10]1.C[CH+]C>>[H:20][CH:10]([C:21]#[CH:22])[C+:11]1C=CC=CC1=[CH-:23].C[CH+]C 10,11=10,20;20,21=21,22;22,23=23
9

[H:21][C:20]1=C[CH:10]=[C:11]2C=CC=CC2=C1.C[CH+]C>>[H-:21].C[CH+]C.C1=CC2=C[C:20]3=C[CH:10]3[C+:11]2C=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10\tsigma\t24\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_C-H [H:21][C:20]1=C[CH:10]=[C:11]2C=CC=CC2=C1.C[CH+]C>>[H-:21].C[CH+]C.C1=CC2=C[C:20]3=C[CH:10]3[C+:11]2C=C1 10,11=10,20;20,21=21
9

[H:21][C:20]1=CC=C2C=CC=C[C:11]2=[CH:10]1.C[CH+]C>>[H-:21].C[CH+]C.C1=CC2=CC=[C:20]=[CH:10][C+:11]2C=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '11\tsigma\t25\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_C-H [H:21][C:20]1=CC=C2C=CC=C[C:11]2=[CH:10]1.C[CH+]C>>[H-:21].C[CH+]C.C1=CC2=CC=[C:20]=[CH:10][C+:11]2C=C1 10,11=10,20;20,21=21
9

C[CH+]C.C1=C[CH:10]=[C:11]2[CH:23]=[CH:22][CH:21]=[CH:20]C2=C1>>C[CH+]C.[CH-:23]1[CH:22]=[CH:21][CH:20]2[CH:10]3[C+:11]1C2=CC=C3

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '7\tpi\t6\t2; 13\tpi\t12\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C > π^*_C=C C[CH+]C.C1=C[CH:10]=[C:11]2[CH:23]=[CH:22][CH:21]=[CH:20]C2=C1>>C[CH+]C.[CH-:23]1[CH:22]=[CH:21][CH:20]2[CH:10]3[C+:11]1C2=CC=C3 10,11=10,20;20,21=21,22;22,23=23
9

C[CH+]C.C1=C[CH:10]=[C:11]2C=[CH:20][CH:21]=CC2=C1>>C[CH+]C.[CH-:21]=CC1=CC=C[CH:10]2[C+:11]1C=[CH:20]2

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '13\tsigma\t6\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_C-C C[CH+]C.C1=C[CH:10]=[C:11]2C=[CH:20][CH:21]=CC2=C1>>C[CH+]C.[CH-:21]=CC1=CC=C[CH:10]2[C+:11]1C=[CH:20]2 10,11=10,20;20,21=21
9

[H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[CH:10]=[C:11]12.C[CH+]C>>[H:20][CH:10]1C=CC=C([C+:11]1[C:21]#[CH:22])C=[CH-:23].C[CH+]C

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '27\tsigma\t12\t2; 13\tsigma\t6\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[CH:10]=[C:11]12.C[CH+]C>>[H:20][CH:10]1C=CC=C([C+:11]1[C:21]#[CH:22])C=[CH-:23].C[CH+]C 10,11=10,20;20,21=21,22;22,23=23
9

[H:23][C:22]1=C[C:11]2=[CH:10]C=CC=C2[CH:20]=[CH:21]1.C[CH+]C>>[H-:23].C[CH+]C.C1=C[CH:10]2[CH:20]3[CH:21]=[C:22]=C[C+:11]2C3=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '7\tpi\t6\t2; 13\tsigma\t28\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[C:11]2=[CH:10]C=CC=C2[CH:20]=[CH:21]1.C[CH+]C>>[H-:23].C[CH+]C.C1=C[CH:10]2[CH:20]3[CH:21]=[C:22]=C[C+:11]2C3=C1 10,11=10,20;20,21=21,22;22,23=23
9

[H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2C=C1.C[CH+]C>>[H:20][CH:10]1C=CC=C2[C+:11]1C=C[C-:21]=C2.C[CH+]C

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '21\tsigma\t6\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C [H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2C=C1.C[CH+]C>>[H:20][CH:10]1C=CC=C2[C+:11]1C=C[C-:21]=C2.C[CH+]C 10,11=10,20;20,21=21
9

[H:20][C:21]1=CC=C2C=CC=C[C:11]2=[CH:10]1.C[CH+]C>>[H:20][CH:10]1[C-:21]=CC=C2[C+:11]1C=CC=C2.C[CH+]C

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '25\tsigma\t11\t2')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C [H:20][C:21]1=CC=C2C=CC=C[C:11]2=[CH:10]1.C[CH+]C>>[H:20][CH:10]1[C-:21]=CC=C2[C+:11]1C=CC=C2.C[CH+]C 10,11=10,20;20,21=21
9

[H:11][CH2:10][CH+:20]C.C1=CC=C2C=CC=CC2=C1>>[H+:11].C[CH:20]=[CH2:10].C1=CC=C2C=CC=CC2=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('3\tsigma\t14\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-H > p_C [H:11][CH2:10][CH+:20]C.C1=CC=C2C=CC=CC2=C1>>[H+:11].C[CH:20]=[CH2:10].C1=CC=C2C=CC=CC2=C1 10,11=10,20
9

[H:13][C:12]1=CC2=CC=CC=C2[CH:10]=[CH:11]1.C[CH+:20]C>>[H+:13].C[CH:20](C)[CH:10]1[CH:11]=[C:12]=CC2=CC=CC=C12

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('12\tpi\t13\t2; 6\tsigma\t21\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-H > π_C=C > p_C [H:13][C:12]1=CC2=CC=CC=C2[CH:10]=[CH:11]1.C[CH+:20]C>>[H+:13].C[CH:20](C)[CH:10]1[CH:11]=[C:12]=CC2=CC=CC=C12 10,11=10,20;12,13=11,12
9

C[CH+:20]C.C1=CC=C2C=C[CH:13]=[CH:12][C:11]2=[CH:10]1>>C[CH:20](C)[CH:10]1C=CC=C2[C:11]1=[CH:12][CH+:13]C=C2

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('9\tpi\t8\t2; 7\tpi\t6\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π_C=C > p_C C[CH+:20]C.C1=CC=C2C=C[CH:13]=[CH:12][C:11]2=[CH:10]1>>C[CH:20](C)[CH:10]1C=CC=C2[C:11]1=[CH:12][CH+:13]C=C2 10,11=10,20;12,13=11,12
9

[H:13][C:12]1=CC=CC2=CC=C[CH:10]=[C:11]12.C[CH+:20]C>>[H+:13].C[CH:20](C)[CH:10]1C=CC=C2[C:11]1=[C:12]=CC=C2

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('9\tpi\t8\t2; 7\tsigma\t22\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-H > π_C=C > p_C [H:13][C:12]1=CC=CC2=CC=C[CH:10]=[C:11]12.C[CH+:20]C>>[H+:13].C[CH:20](C)[CH:10]1C=CC=C2[C:11]1=[C:12]=CC=C2 10,11=10,20;12,13=11,12
9

C[CH+:20]C.C1=CC=C2C=CC=[CH:11][C:10]2=C1>>C[CH:20](C)[C:10]1=CC=CC=C1C=CC=[CH+:11]

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('8\tsigma\t7\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-C > p_C C[CH+:20]C.C1=CC=C2C=CC=[CH:11][C:10]2=C1>>C[CH:20](C)[C:10]1=CC=CC=C1C=CC=[CH+:11] 10,11=10,20
9

C[CH+:20]C.C1=CC=[C:11]2C=CC=C[C:10]2=C1>>C[CH:20](C)[C:10]1=CC=CC=[C+:11]C=CC=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('8\tsigma\t1\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-C > p_C C[CH+:20]C.C1=CC=[C:11]2C=CC=C[C:10]2=C1>>C[CH:20](C)[C:10]1=CC=CC=[C+:11]C=CC=C1 10,11=10,20
9

C[CH+:20]C.C1=CC=[C:13]2C=C[CH:10]=[CH:11][C:12]2=C1>>C[CH:20](C)[CH:10]1C=C[C+:13]=CC=CC=[C:12]=[CH:11]1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('6\tpi\t7\t2; 8\tsigma\t1\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-C > π_C=C > p_C C[CH+:20]C.C1=CC=[C:13]2C=C[CH:10]=[CH:11][C:12]2=C1>>C[CH:20](C)[CH:10]1C=C[C+:13]=CC=CC=[C:12]=[CH:11]1 10,11=10,20;12,13=11,12
9

C[CH+:20]C.C1=CC=C2C=C[CH:10]=[CH:11][C:12]2=[CH:13]1>>C[CH:20](C)[CH:10]1C=CC2=CC=C[CH+:13][C:12]2=[CH:11]1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('6\tpi\t7\t2; 8\tpi\t9\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π_C=C > p_C C[CH+:20]C.C1=CC=C2C=C[CH:10]=[CH:11][C:12]2=[CH:13]1>>C[CH:20](C)[CH:10]1C=CC2=CC=C[CH+:13][C:12]2=[CH:11]1 10,11=10,20;12,13=11,12
9

C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=C[C:12]2=[CH:13]1>>C[CH:20](C)[CH:10]1C=C[CH+:13][C:12]2=[C:11]1C=CC=C2

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2; 8\tpi\t9\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=C[C:12]2=[CH:13]1>>C[CH:20](C)[CH:10]1C=C[CH+:13][C:12]2=[C:11]1C=CC=C2 10,11=10,20;12,13=11,12
9

[H:11][C:10]1=C2C=CC=CC2=CC=C1.C[CH+:20]C>>[H+:11].C[CH:20](C)[C:10]1=C2C=CC=CC2=CC=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('9\tsigma\t23\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-H > p_C [H:11][C:10]1=C2C=CC=CC2=CC=C1.C[CH+:20]C>>[H+:11].C[CH:20](C)[C:10]1=C2C=CC=CC2=CC=C1 10,11=10,20
9

[H:13][C:12]1=C2C=CC=CC2=C[CH:10]=[CH:11]1.C[CH+:20]C>>[H+:13].C[CH:20](C)[CH:10]1[CH:11]=[C:12]=C2C=CC=CC2=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('11\tpi\t10\t2; 9\tsigma\t23\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-H > π_C=C > p_C [H:13][C:12]1=C2C=CC=CC2=C[CH:10]=[CH:11]1.C[CH+:20]C>>[H+:13].C[CH:20](C)[CH:10]1[CH:11]=[C:12]=C2C=CC=CC2=C1 10,11=10,20;12,13=11,12
9

C[CH+:20]C.[CH:10]1=CC=C2C=CC=CC2=[CH:11]1>>C[CH:20](C)[CH:10]=CC=C1C=CC=CC1=[CH+:11]

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('10\tsigma\t9\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-C > p_C C[CH+:20]C.[CH:10]1=CC=C2C=CC=CC2=[CH:11]1>>C[CH:20](C)[CH:10]=CC=C1C=CC=CC1=[CH+:11] 10,11=10,20
9

C[CH+:20]C.[CH:12]1=[CH:13]C=C2C=CC=C[C:10]2=[CH:11]1>>C[CH:20](C)[C:10]12C=CC=CC1=C[CH+:13][CH:12]=[CH:11]2

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('8\tpi\t9\t2; 10\tpi\t11\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π_C=C > p_C C[CH+:20]C.[CH:12]1=[CH:13]C=C2C=CC=C[C:10]2=[CH:11]1>>C[CH:20](C)[C:10]12C=CC=CC1=C[CH+:13][CH:12]=[CH:11]2 10,11=10,20;12,13=11,12
9

[H:10][C:11]1=CC=CC2=CC=CC=C12.C[CH+:20]C>>[H:10][CH:20](C)C.C1=CC=C2[C+:11]=CC=CC2=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('22\tsigma\t7\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_H-C > p_C [H:10][C:11]1=CC=CC2=CC=CC=C12.C[CH+:20]C>>[H:10][CH:20](C)C.C1=CC=C2[C+:11]=CC=CC2=C1 10,11=10,20
9

[H:10][C:11]1=C2C=CC=CC2=CC=C1.C[CH+:20]C>>[H:10][CH:20](C)C.C1=CC2=CC=C[C+:11]=C2C=C1

[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('23\tsigma\t9\t2', '5\tp\tNone\t0')
π_C=C > p_C C[CH+:20]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_H-C > p_C [H:10][C:11]1=C2C=CC=CC2=CC=C1.C[CH+:20]C>>[H:10][CH:20](C)C.C1=CC2=CC=C[C+:11]=C2C=C1 10,11=10,20
9

C[CH+:20]C.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1

[H:23][C:22]1=C2C=CC=CC2=C[CH:20]=[CH:21]1.C[CH+]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H-:23].C[CH+]C.C1=CC2=C[CH:20]([CH:21]=[C:22]=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4

[H:10024][C:10010]1=[C:10011]([C:10002](=[C:10001]2[C:10012](=[C:10013]([C:10006](=[C:10007]([C:10008]2=[C:10009]1[H:10023])[H:10022])[H:10021])[H:10028])[H:10027])[H:10026])[H:10025].[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10010\tpi\t10011\t2; 10002\tsigma\t10026\t2')
π_C=C > p_C C[CH+:20]C.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1 10,11=10,20
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=C2C=CC=CC2=C[CH:20]=[CH:21]1.C[CH+]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H-:23].C[CH+]C.C1=CC2=C[CH:20]([CH:21]=[C:22]=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4 10,11=10,20;20,21=21,22;22,23=23
10

C[CH+]C.C1=C[CH:21]=[C:20]2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH+]C.[CH-:21]1C=CC=C2[C:20]1(C=CC=C2)[CH:10]3C=CC=C4[C+:11]3C=CC=C4

[H:10024][C:10010]1=[C:10011]([C:10002](=[C:10001]2[C:10012](=[C:10013]([C:10006](=[C:10007]([C:10008]2=[C:10009]1[H:10023])[H:10022])[H:10021])[H:10028])[H:10027])[H:10026])[H:10025].[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10001\tpi\t10002\t2')
π_C=C > p_C C[CH+:20]C.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1 10,11=10,20
π_C=C > π^*_C=C C[CH+]C.C1=C[CH:21]=[C:20]2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH+]C.[CH-:21]1C=CC=C2[C:20]1(C=CC=C2)[CH:10]3C=CC=C4[C+:11]3C=CC=C4 10,11=10,20;20,21=21
10

C[CH+]C.C1=CC=[C:20]2C=CC=C[C:21]2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH+]C.C1=CC=[C:20](C=CC=C[C-:21]=C1)[CH:10]2C=CC=C3[C+:11]2C=CC=C3

[H:10024][C:10010]1=[C:10011]([C:10002](=[C:10001]2[C:10012](=[C:10013]([C:10006](=[C:10007]([C:10008]2=[C:10009]1[H:10023])[H:10022])[H:10021])[H:10028])[H:10027])[H:10026])[H:10025].[H:24][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:23])[H:22])[H:21])[H:28])[H:27])[H:26])[H:25].[H:17][C+:5]([C:3]([H:14])([H:15])[H:16])[C:4]([H:18])([H:19])[H:20]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10001\tsigma\t10008\t2')
π_C=C > p_C C[CH+:20]C.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH:20](C)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1 10,11=10,20
π_C=C > σ^*_C-C C[CH+]C.C1=CC=[C:20]2C=CC=C[C:21]2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[CH+]C.C1=CC=[C:20](C=CC=C[C-:21]=C1)[CH:10]2C=CC=C3[C+:11]2C=CC=C3 10,11=10,20;20,21=21
10

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1

[H:20][C@@:21]1(C=CC=C2[C+]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@-:21]1C=CC=C2[C+]1C=CC=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C [H:20][C@@:21]1(C=CC=C2[C+]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@-:21]1C=CC=C2[C+]1C=CC=C2 10=20;20,21=21
12

CC(C)[C@H:20]1C=CC=C2[C+:21]1C=CC=C2.[F-:10]>>CC(C)[C@@H:20](C=CC=C1C=CC=C[C:21]1)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-C CC(C)[C@H:20]1C=CC=C2[C+:21]1C=CC=C2.[F-:10]>>CC(C)[C@@H:20](C=CC=C1C=CC=C[C:21]1)[F:10] 10=20;20,21=21
12

C[CH:23](C)[C@H:22]1[CH:21]=[CH:20]C=C2[C+]1C=CC=C2.[F-:10]>>C[CH-:23]C.C1=CC2=C[CH:20]([CH:21]=[C@@H:22][C+]2C=C1)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t13\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C > σ^*_C-C C[CH:23](C)[C@H:22]1[CH:21]=[CH:20]C=C2[C+]1C=CC=C2.[F-:10]>>C[CH-:23]C.C1=CC2=C[CH:20]([CH:21]=[C@@H:22][C+]2C=C1)[F:10] 10=20;20,21=21,22;22,23=23
12

CC(C)[C@H]1[CH:20]=[CH:21]C=C2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@H]1[CH:20]([CH-:21]C=C2[C+]1C=CC=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '5\tpi\t6\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C CC(C)[C@H]1[CH:20]=[CH:21]C=C2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@H]1[CH:20]([CH-:21]C=C2[C+]1C=CC=C2)[F:10] 10=20;20,21=21
12

[H:20][C@@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[CH:22][CH-:23]C=C2[C+]1C=CC=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 5\tpi\t6\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > π^*_C=C [H:20][C@@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[CH:22][CH-:23]C=C2[C+]1C=CC=C2 10=20;20,21=21,22;22,23=23
12

CC(C)[C@H]1[CH:23]=[CH:22][CH:21]=[C:20]2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@H]1[CH-:23][CH:22]=[CH:21][C:20]2([C+]1C=CC=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tpi\t4\t2; 6\tpi\t5\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C > π^*_C=C CC(C)[C@H]1[CH:23]=[CH:22][CH:21]=[C:20]2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@H]1[CH-:23][CH:22]=[CH:21][C:20]2([C+]1C=CC=C2)[F:10] 10=20;20,21=21,22;22,23=23
12

[H:20][C:21]1=C[C@@H]([C+]2C=CC=C[C:23]2=[CH:22]1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=[C:21]=[CH:22][C-:23]2[C+]1C=CC=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t6\t2; 4\tpi\t7\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C@@H]([C+]2C=CC=C[C:23]2=[CH:22]1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=[C:21]=[CH:22][C-:23]2[C+]1C=CC=C2 10=20;20,21=21,22;22,23=23
12

CC(C)[C@H]1C=C[CH:21]=[C:20]2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@H]1C=C[CH-:21][C:20]2([C+]1C=CC=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tpi\t4\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C CC(C)[C@H]1C=C[CH:21]=[C:20]2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@H]1C=C[CH-:21][C:20]2([C+]1C=CC=C2)[F:10] 10=20;20,21=21
12

[H:20][C:21]1=[C:22]2[CH:23]=CC=C[C+]2[C@H](C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=C[C:21]#[C:22][C+]1C=CC=[CH-:23]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t4\t2; 7\tsigma\t12\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2[CH:23]=CC=C[C+]2[C@H](C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=C[C:21]#[C:22][C+]1C=CC=[CH-:23] 10=20;20,21=21,22;22,23=23
12

CC(C)[C@H]1C=CC=[C:20]2[C+:21]1C=CC=C2.[F-:10]>>CC(C)[C@H]1C=CC=[C:20](C=CC=C[C:21]1)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-C CC(C)[C@H]1C=CC=[C:20]2[C+:21]1C=CC=C2.[F-:10]>>CC(C)[C@H]1C=CC=[C:20](C=CC=C[C:21]1)[F:10] 10=20;20,21=21
12

[H:20][C:21]1=[C:22]2C=CC=C[C+:23]2[C@H](C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=C[C:21]#[C:22]C=CC=C[C:23]1

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t4\t2; 7\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2C=CC=C[C+:23]2[C@H](C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=C[C:21]#[C:22]C=CC=C[C:23]1 10=20;20,21=21,22;22,23=23
12

[H:20][C:21]1=CC=C[C+:23]2[C:22]1=CC=C[C@@H]2C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=CC=[C:22]=[C:21]=CC=C[C:23]1

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t12\t2; 7\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=C[C+:23]2[C:22]1=CC=C[C@@H]2C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=CC=[C:22]=[C:21]=CC=C[C:23]1 10=20;20,21=21,22;22,23=23
12

CC(C)[C@H]1C=CC=C2[C+:21]1[CH:20]=CC=C2.[F-:10]>>CC(C)[C@H]1C=CC=C([C:21]1)C=CC=[CH:20][F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-C CC(C)[C@H]1C=CC=C2[C+:21]1[CH:20]=CC=C2.[F-:10]>>CC(C)[C@H]1C=CC=C([C:21]1)C=CC=[CH:20][F:10] 10=20;20,21=21
12

[H:20][C:21]1=[CH:22][C+:23]2[C@H](C=CC=C2C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=CC=C([C:23]1)C=C[C:21]#[CH:22]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t9\t2; 8\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C+:23]2[C@H](C=CC=C2C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=CC=C([C:23]1)C=C[C:21]#[CH:22] 10=20;20,21=21,22;22,23=23
12

CC(C)[C@H]1C=CC=C2[C+]1[CH:20]=[CH:21]C=C2.[F-:10]>>CC(C)[C@H]1C=CC=C2[C+]1[CH:20]([CH-:21]C=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tpi\t9\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C CC(C)[C@H]1C=CC=C2[C+]1[CH:20]=[CH:21]C=C2.[F-:10]>>CC(C)[C@H]1C=CC=C2[C+]1[CH:20]([CH-:21]C=C2)[F:10] 10=20;20,21=21
12

[H:20][C:21]1=[C:22]([C+]2[C@H](C=CC=C2C=C1)C(C)C)[H:23].[F-:10]>>[H-:23].[H:20][F:10].CC(C)[C@H]1C=CC=C2[C+]1[C:22]#[C:21]C=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t9\t2; 8\tsigma\t19\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([C+]2[C@H](C=CC=C2C=C1)C(C)C)[H:23].[F-:10]>>[H-:23].[H:20][F:10].CC(C)[C@H]1C=CC=C2[C+]1[C:22]#[C:21]C=C2 10=20;20,21=21,22;22,23=23
12

CC(C)[C@H]1C=CC=C2[C+]1[CH:21]=[CH:20]C=C2.[F-:10]>>CC(C)[C@H]1C=CC=C2[C+]1[CH-:21][CH:20](C=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tpi\t8\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C CC(C)[C@H]1C=CC=C2[C+]1[CH:21]=[CH:20]C=C2.[F-:10]>>CC(C)[C@H]1C=CC=C2[C+]1[CH-:21][CH:20](C=C2)[F:10] 10=20;20,21=21
12

CC(C)[C@H]1C=CC=C2[C+]1[CH:23]=[CH:22][CH:21]=[CH:20]2.[F-:10]>>CC(C)[C@H]1C=CC=C2[C+]1[CH-:23][CH:22]=[CH:21][CH:20]2[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tpi\t11\t2; 9\tpi\t8\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C > π^*_C=C CC(C)[C@H]1C=CC=C2[C+]1[CH:23]=[CH:22][CH:21]=[CH:20]2.[F-:10]>>CC(C)[C@H]1C=CC=C2[C+]1[CH-:23][CH:22]=[CH:21][CH:20]2[F:10] 10=20;20,21=21,22;22,23=23
12

CC(C)[C@H]1C=CC=C2[C+]1C=C[CH:21]=[CH:20]2.[F-:10]>>CC(C)[C@H]1C=CC=C2[C+]1C=C[CH-:21][CH:20]2[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tpi\t11\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C CC(C)[C@H]1C=CC=C2[C+]1C=C[CH:21]=[CH:20]2.[F-:10]>>CC(C)[C@H]1C=CC=C2[C+]1C=C[CH-:21][CH:20]2[F:10] 10=20;20,21=21
12

[H:20][CH2:21][CH:22](C)[C@H:23]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H:20][F:10].C[CH:22]=[CH2:21].[C@H-:23]1C=CC=C2[C+]1C=CC=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t14\t2; 13\tsigma\t2\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH:22](C)[C@H:23]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H:20][F:10].C[CH:22]=[CH2:21].[C@H-:23]1C=CC=C2[C+]1C=CC=C2 10=20;20,21=21,22;22,23=23
12

[H:21][C:20](C)(C)[C@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H-:21].C[C:20](C)([C@H]1C=CC=C2[C+]1C=CC=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tsigma\t23\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-H [H:21][C:20](C)(C)[C@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H-:21].C[C:20](C)([C@H]1C=CC=C2[C+]1C=CC=C2)[F:10] 10=20;20,21=21
12

[H:20][CH2:21][C:22]([H:23])(C)[C@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H-:23].[H:20][F:10].C[C:22](=[CH2:21])[C@H]1C=CC=C2[C+]1C=CC=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t14\t2; 13\tsigma\t23\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C:22]([H:23])(C)[C@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H-:23].[H:20][F:10].C[C:22](=[CH2:21])[C@H]1C=CC=C2[C+]1C=CC=C2 10=20;20,21=21,22;22,23=23
12

[CH3:20][CH:21](C)[C@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>C[CH-:21][C@H]1C=CC=C2[C+]1C=CC=C2.[CH3:20][F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '14\tsigma\t13\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-C [CH3:20][CH:21](C)[C@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>C[CH-:21][C@H]1C=CC=C2[C+]1C=CC=C2.[CH3:20][F:10] 10=20;20,21=21
12

[H:20][C:21]1=C2C=CC=C[C+]2[C@H](C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=C[C-:21]=C2[C+]1C=CC=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t4\t2')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C [H:20][C:21]1=C2C=CC=C[C+]2[C@H](C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=C[C-:21]=C2[C+]1C=CC=C2 10=20;20,21=21
12

[H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@@:21]1([H:20])C(C)C.[F-]>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@:21]1C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@@:21]1([H:20])C(C)C.[F-]>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@:21]1C(C)C.[F-] 10,11=10,20;20,21=21,22
12

[H:13][C:12]1=C2C=CC=C[C+:22]2[C@@:21]([CH:10]=[CH:11]1)([H:20])C(C)C.[F-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C2C=CC=C[C:22]2=[C@:21]1C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2; 4\tsigma\t18\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C2C=CC=C[C+:22]2[C@@:21]([CH:10]=[CH:11]1)([H:20])C(C)C.[F-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C2C=CC=C[C:22]2=[C@:21]1C(C)C.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
12

[H:20][C@@:21]1(C=C[CH:13]=[C:12]2[C+:22]1C=C[CH:10]=[CH:11]2)C(C)C.[F-]>>[H:20][CH:10]1C=C[C:22]2=[C@:21](C=C[CH+:13][C:12]2=[CH:11]1)C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tpi\t12\t2; 7\tpi\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C[CH:13]=[C:12]2[C+:22]1C=C[CH:10]=[CH:11]2)C(C)C.[F-]>>[H:20][CH:10]1C=C[C:22]2=[C@:21](C=C[CH+:13][C:12]2=[CH:11]1)C(C)C.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
12

[H:20][C@@:21]1(C=CC=[C:10]2[C+:22]1C=CC=[CH:11]2)C(C)C.[F-]>>[H:20][C:10]1=CC=C[C@@:21](=[C:22]1C=CC=[CH+:11])C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=[C:10]2[C+:22]1C=CC=[CH:11]2)C(C)C.[F-]>>[H:20][C:10]1=CC=C[C@@:21](=[C:22]1C=CC=[CH+:11])C(C)C.[F-] 10,11=10,20;20,21=21,22
12

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[CH:11]([CH3:10])C.[F-]>>[H:20][CH3:10].C[CH+:11][C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('14\tsigma\t13\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[CH:11]([CH3:10])C.[F-]>>[H:20][CH3:10].C[CH+:11][C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-] 10,11=10,20;20,21=21,22
12

[H:10][C:11]1=CC=CC2=CC=C[C@:21]([C+:22]12)([H:20])C(C)C.[F-]>>[H:10][H:20].CC(C)[C@@:21]1=[C:22]2[C+:11]=CC=CC2=CC=C1.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('19\tsigma\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=CC2=CC=C[C@:21]([C+:22]12)([H:20])C(C)C.[F-]>>[H:10][H:20].CC(C)[C@@:21]1=[C:22]2[C+:11]=CC=CC2=CC=C1.[F-] 10,11=10,20;20,21=21,22
12

[H:10][C:11]1=CC=C[C+:22]2C1=CC=C[C@:21]2([H:20])C(C)C.[F-]>>[H:20][H:10].CC(C)[C@@:21]1=[C:22]2C=CC=[C+:11]C2=CC=C1.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('22\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=C[C+:22]2C1=CC=C[C@:21]2([H:20])C(C)C.[F-]>>[H:20][H:10].CC(C)[C@@:21]1=[C:22]2C=CC=[C+:11]C2=CC=C1.[F-] 10,11=10,20;20,21=21,22
12

[H:10][CH2:11]C(C)[C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[H:20].[F-]>>[H:20][H:10].CC([CH2+:11])[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('24\tsigma\t14\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][CH2:11]C(C)[C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[H:20].[F-]>>[H:20][H:10].CC([CH2+:11])[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-] 10,11=10,20;20,21=21,22
12

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.CC(C)[C@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=CC=C2[C+]1C=CC=C2.CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1

[H:13][C@@:12]1([CH:11]=[CH:10]C=C2[C+]1C=CC=C2)C(C)C.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-]>>[H+:13].[H:20][CH:10]1C=C2C=CC=C[C+]2[C@:12](=[CH:11]1)C(C)C.CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-]

[H:10021][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10020])[H:10019])([H:10003])[C:10013]([H:10023])([C:10014]([H:10024])([H:10025])[H:10026])[C:10015]([H:10027])([H:10028])[H:10029])[H:10016])[H:10017])[H:10018])[H:10022].[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10006\tpi\t10005\t2; 10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.CC(C)[C@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H:20][F:10].CC(C)[C@H]1C=CC=C2[C+]1C=CC=C2.CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C@@:12]1([CH:11]=[CH:10]C=C2[C+]1C=CC=C2)C(C)C.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-]>>[H+:13].[H:20][CH:10]1C=C2C=CC=C[C+]2[C@:12](=[CH:11]1)C(C)C.CC(C)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
13

[H:23][C@:22]1([CH:21]=[CH:20]C=C2[C+]1C=CC=C2)C(C)C.[F-:10]>>[H-:23].CC(C)[C@:22]1=[CH:21][CH:20](C=C2[C+]1C=CC=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t3\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C > σ^*_C-H [H:23][C@:22]1([CH:21]=[CH:20]C=C2[C+]1C=CC=C2)C(C)C.[F-:10]>>[H-:23].CC(C)[C@:22]1=[CH:21][CH:20](C=C2[C+]1C=CC=C2)[F:10] 10=20;20,21=21,22;22,23=23
14

CC(C)[C@@H:22]1[CH:21]=[CH:20]C=C2[C+:23]1C=CC=C2.[F-:10]>>CC(C)[C@@H:22]=[CH:21][CH:20](C=C1C=CC=C[C:23]1)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C > σ^*_C-C CC(C)[C@@H:22]1[CH:21]=[CH:20]C=C2[C+:23]1C=CC=C2.[F-:10]>>CC(C)[C@@H:22]=[CH:21][CH:20](C=C1C=CC=C[C:23]1)[F:10] 10=20;20,21=21,22;22,23=23
14

[H:20][C:21](C)(C)[C@@H:22]1C=CC=C2[C+:23]1C=CC=C2.[F-:10]>>[H:20][F:10].C[C:21](=[C@@H:22]C=CC=C1C=CC=C[C:23]1)C

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tsigma\t13\t2; 2\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C:21](C)(C)[C@@H:22]1C=CC=C2[C+:23]1C=CC=C2.[F-:10]>>[H:20][F:10].C[C:21](=[C@@H:22]C=CC=C1C=CC=C[C:23]1)C 10=20;20,21=21,22;22,23=23
14

[H:20][C:21]1=[CH:22][C@H:23]([C+]2C=CC=CC2=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H-:23][C+]1C=CC=CC1=C[C:21]#[CH:22]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t6\t2; 5\tsigma\t2\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C@H:23]([C+]2C=CC=CC2=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@H-:23][C+]1C=CC=CC1=C[C:21]#[CH:22] 10=20;20,21=21,22;22,23=23
14

CC(C)[C@@H]1C=[CH:20][CH:21]=C2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@H](C=[CH:20][F:10])[C+]1C=CC=CC1=[CH-:21]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-C CC(C)[C@@H]1C=[CH:20][CH:21]=C2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@H](C=[CH:20][F:10])[C+]1C=CC=CC1=[CH-:21] 10=20;20,21=21
14

[H:23][C:22]1=C[C@H]([C+]2C=CC=CC2=[C:21]1[H:20])C(C)C.[F-:10]>>[H-:23].[H:20][F:10].CC(C)[C@@H]1C=[C:22]=[C:21]=C2[C+]1C=CC=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t4\t2; 6\tsigma\t17\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-H [H:23][C:22]1=C[C@H]([C+]2C=CC=CC2=[C:21]1[H:20])C(C)C.[F-:10]>>[H-:23].[H:20][F:10].CC(C)[C@@H]1C=[C:22]=[C:21]=C2[C+]1C=CC=C2 10=20;20,21=21,22;22,23=23
14

CC(C)[C@@H]1C=C[CH:20]=[C:21]2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@@H]1C=C[CH:20]([C-:21]2[C+]1C=CC=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C CC(C)[C@@H]1C=C[CH:20]=[C:21]2[C+]1C=CC=C2.[F-:10]>>CC(C)[C@@H]1C=C[CH:20]([C-:21]2[C+]1C=CC=C2)[F:10] 10=20;20,21=21
14

[H:21][C:20]1=C2C=CC=C[C+]2[C@@H](C=C1)C(C)C.[F-:10]>>[H-:21].CC(C)[C@@H]1C=C[C:20](=C2[C+]1C=CC=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tsigma\t18\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-H [H:21][C:20]1=C2C=CC=C[C+]2[C@@H](C=C1)C(C)C.[F-:10]>>[H-:21].CC(C)[C@@H]1C=C[C:20](=C2[C+]1C=CC=C2)[F:10] 10=20;20,21=21
14

CC(C)[C@@H]1C=CC=[C:20]2[C+]1C=CC=[CH:21]2.[F-:10]>>CC(C)[C@@H]1C=CC=[C:20]([C+]1C=CC=[CH-:21])[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tsigma\t12\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-C CC(C)[C@@H]1C=CC=[C:20]2[C+]1C=CC=[CH:21]2.[F-:10]>>CC(C)[C@@H]1C=CC=[C:20]([C+]1C=CC=[CH-:21])[F:10] 10=20;20,21=21
14

CC(C)[C@@H:23]1C=C[CH:20]=[C:21]2[C+:22]1C=CC=C2.[F-:10]>>CC(C)[C@H-:23]C=C[CH:20]([C:21]1=[C+:22]C=CC=C1)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tsigma\t2\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C > σ^*_C-C CC(C)[C@@H:23]1C=C[CH:20]=[C:21]2[C+:22]1C=CC=C2.[F-:10]>>CC(C)[C@H-:23]C=C[CH:20]([C:21]1=[C+:22]C=CC=C1)[F:10] 10=20;20,21=21,22;22,23=23
14

CC(C)[C@@H]1C=C[CH:20]=[C:21]2[C+:22]1[CH:23]=CC=C2.[F-:10]>>CC(C)[C@@H]1C=C[CH:20]([C:21](=[C+:22]1)C=CC=[CH-:23])[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tsigma\t8\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C > σ^*_C-C CC(C)[C@@H]1C=C[CH:20]=[C:21]2[C+:22]1[CH:23]=CC=C2.[F-:10]>>CC(C)[C@@H]1C=C[CH:20]([C:21](=[C+:22]1)C=CC=[CH-:23])[F:10] 10=20;20,21=21,22;22,23=23
14

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:23]=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C+:22]C(=CC=C1)C=CC=[CH-:23]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tsigma\t8\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:23]=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C+:22]C(=CC=C1)C=CC=[CH-:23] 10=20;20,21=21,22;22,23=23
14

CC(C)[C@@H]1C=CC=C2[C+:22]1[CH:21]=[CH:20]C=C2.[F-:10]>>CC(C)[C@@H]1C=CC=C2[C:22]1=[CH:21][CH:20](C=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tpi\t8\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C > p_C CC(C)[C@@H]1C=CC=C2[C+:22]1[CH:21]=[CH:20]C=C2.[F-:10]>>CC(C)[C@@H]1C=CC=C2[C:22]1=[CH:21][CH:20](C=C2)[F:10] 10=20;20,21=21,22
14

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t9\t2; 8\tsigma\t1\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C+:23]2[C@@H](C=CC=C2C=C1)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@H]1C=CC=C([C:23]1)C=C[C:21]#[CH:22] 10=20;20,21=21,22;22,23=23
14

[H:21][C:20]1=CC=CC2=CC=C[C@H]([C+]12)C(C)C.[F-:10]>>[H-:21].CC(C)[C@@H]1C=CC=C2[C+]1[C:20](=CC=C2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tsigma\t19\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_C-H [H:21][C:20]1=CC=CC2=CC=C[C@H]([C+]12)C(C)C.[F-:10]>>[H-:21].CC(C)[C@@H]1C=CC=C2[C+]1[C:20](=CC=C2)[F:10] 10=20;20,21=21
14

[H:20][C:21]1=CC2=CC=C[C@H]([C+]2C=[C:22]1[H:23])C(C)C.[F-:10]>>[H-:23].[H:20][F:10].CC(C)[C@@H]1C=CC=C2[C+]1C=[C:22]=[C:21]=C2

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tsigma\t11\t2; 9\tsigma\t20\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CC2=CC=C[C@H]([C+]2C=[C:22]1[H:23])C(C)C.[F-:10]>>[H-:23].[H:20][F:10].CC(C)[C@@H]1C=CC=C2[C+]1C=[C:22]=[C:21]=C2 10=20;20,21=21,22;22,23=23
14

[H:20][C:21]1=[CH:22][CH:23]=C[C+]2C1=CC=C[C@H]2C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@H]1C=CC=C([C+]1C=[CH-:23])[C:21]#[CH:22]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t12\t2; 11\tsigma\t9\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[C+]2C1=CC=C[C@H]2C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@@H]1C=CC=C([C+]1C=[CH-:23])[C:21]#[CH:22] 10=20;20,21=21,22;22,23=23
14

CC(C)[C@@H]1C=CC=C2[C+]1C=C[CH:20]=[CH:21]2.[F-:10]>>CC(C)[C@@H]1C=CC=C2[C+]1C=C[CH:20]([CH-:21]2)[F:10]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tpi\t12\t2')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
n_F > π^*_C=C CC(C)[C@@H]1C=CC=C2[C+]1C=C[CH:20]=[CH:21]2.[F-:10]>>CC(C)[C@@H]1C=CC=C2[C+]1C=C[CH:20]([CH-:21]2)[F:10] 10=20;20,21=21
14

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])C(C)C.[F-]>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@@:21]1C(C)C.[F-] 10,11=10,20;20,21=21,22
14

[H:20][C@:21]1(C=[CH:10][CH:11]=C2[C+:22]1C=CC=C2)C(C)C.[F-]>>[H:20][CH:10]=C[C@:21](=[C:22]1C=CC=CC1=[CH+:11])C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tsigma\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=[CH:10][CH:11]=C2[C+:22]1C=CC=C2)C(C)C.[F-]>>[H:20][CH:10]=C[C@:21](=[C:22]1C=CC=CC1=[CH+:11])C(C)C.[F-] 10,11=10,20;20,21=21,22
14

[H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=CC=C2)C(C)C.[F-]>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C+:11]1C=CC=C2)C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=CC=C2)C(C)C.[F-]>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C+:11]1C=CC=C2)C(C)C.[F-] 10,11=10,20;20,21=21,22
14

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2; 4\tsigma\t18\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C2C=CC=C[C+:22]2[C@:21]([CH:10]=[CH:11]1)([H:20])C(C)C.[F-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C2C=CC=C[C:22]2=[C@@:21]1C(C)C.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
14

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:13]=[CH:12][CH:11]=[CH:10]2)C(C)C.[F-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][C:22]2=[C@@:21](C=CC=C12)C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2; 9\tpi\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:13]=[CH:12][CH:11]=[CH:10]2)C(C)C.[F-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][C:22]2=[C@@:21](C=CC=C12)C(C)C.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
14

[H:20][C@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)C(C)C.[F-]>>[H:20][CH:10]=C[C:22]1=[C@@:21](C=CC=C1C=[CH+:11])C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('9\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)C(C)C.[F-]>>[H:20][CH:10]=C[C:22]1=[C@@:21](C=CC=C1C=[CH+:11])C(C)C.[F-] 10,11=10,20;20,21=21,22
14

[H:13][C:12]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])C(C)C)[CH:10]=[CH:11]1.[F-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C[C:22]2=[C@@:21](C=CC=C12)C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2; 9\tsigma\t20\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])C(C)C)[CH:10]=[CH:11]1.[F-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C[C:22]2=[C@@:21](C=CC=C12)C(C)C.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
14

[H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)C(C)C.[F-]>>[H:20][CH:10]1C=C[C:22]2=[C@@:21](C=CC=C2[CH+:11]1)C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)C(C)C.[F-]>>[H:20][CH:10]1C=C[C:22]2=[C@@:21](C=CC=C2[CH+:11]1)C(C)C.[F-] 10,11=10,20;20,21=21,22
14

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11][CH:12]=[CH:13]2)C(C)C.[F-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=C[C@:21](=[C:22]12)C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 11\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11][CH:12]=[CH:13]2)C(C)C.[F-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=C[C@:21](=[C:22]12)C(C)C.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
14

[H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:11]=[CH:10]2)C(C)C.[F-]>>[H:20][CH:10]1[CH+:11]C=C[C:22]2=[C@@:21](C=CC=C12)C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:11]=[CH:10]2)C(C)C.[F-]>>[H:20][CH:10]1[CH+:11]C=C[C:22]2=[C@@:21](C=CC=C12)C(C)C.[F-] 10,11=10,20;20,21=21,22
14

[H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@@:21]2([H:20])C(C)C.[F-]>>[H+:13].[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)C(C)C.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 12\tsigma\t22\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@@:21]2([H:20])C(C)C.[F-]>>[H+:13].[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)C(C)C.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
14

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[CH:10]([CH3:11])C.[F-]>>[H:20][CH:10](C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[CH3+:11].[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tsigma\t14\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[CH:10]([CH3:11])C.[F-]>>[H:20][CH:10](C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[CH3+:11].[F-] 10,11=10,20;20,21=21,22
14

[H:10][C:11]1=C2C=CC=C[C+:22]2[C@:21](C=C1)([H:20])C(C)C.[F-]>>[H:20][H:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=[C+:11]C=C1.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('18\tsigma\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C2C=CC=C[C+:22]2[C@:21](C=C1)([H:20])C(C)C.[F-]>>[H:20][H:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=[C+:11]C=C1.[F-] 10,11=10,20;20,21=21,22
14

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('19\tsigma\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=CC2=CC=C[C@@:21]([C+:22]12)([H:20])C(C)C.[F-]>>[H:10][H:20].CC(C)[C@:21]1=[C:22]2[C+:11]=CC=CC2=CC=C1.[F-] 10,11=10,20;20,21=21,22
14

[H:10][C:11]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])C(C)C)C=C1.[F-]>>[H:10][H:20].CC(C)[C@:21]1=[C:22]2C=[C+:11]C=CC2=CC=C1.[F-]

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('20\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])C(C)C)C=C1.[F-]>>[H:10][H:20].CC(C)[C@:21]1=[C:22]2C=[C+:11]C=CC2=CC=C1.[F-] 10,11=10,20;20,21=21,22
14

[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('24\tsigma\t14\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]>>[H:20][F:10].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][CH2:11]C(C)[C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[H:20].[F-]>>[H:20][H:10].CC([CH2+:11])[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-] 10,11=10,20;20,21=21,22
14

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.CC(C)[C@@H:12]1[CH:11]=[CH:10]C=C2[C+:13]1C=CC=C2.[F-]>>[H:20][CH:10]([CH:11]=[C@@H:12]C(C)C)C=C1C=CC=C[C+2:13]1.CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-]

[H:10021][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10020])[H:10019])([H:10003])[C:10013]([H:10023])([C:10014]([H:10024])([H:10025])[H:10026])[C:10015]([H:10027])([H:10028])[H:10029])[H:10016])[H:10017])[H:10018])[H:10022].[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10006\tpi\t10005\t2; 10002\tsigma\t10001\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.CC(C)[C@@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H:20][F:10].CC(C)[C@@H]1C=CC=C2[C+]1C=CC=C2.CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.CC(C)[C@@H:12]1[CH:11]=[CH:10]C=C2[C+:13]1C=CC=C2.[F-]>>[H:20][CH:10]([CH:11]=[C@@H:12]C(C)C)C=C1C=CC=C[C+2:13]1.CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-] 10,11=10,20;12,13=11,12;20,21=21,22
15

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.C[CH:11](C)[C@@H:10]1C=CC=C2[C+]1C=CC=C2.[F-]>>[H][C@@:10]1(C=CC=C2[C+]1C=CC=C2)[H:20].C[CH+:11]C.CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-]

[H:10021][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10020])[H:10019])([H:10003])[C:10013]([H:10023])([C:10014]([H:10024])([H:10025])[H:10026])[C:10015]([H:10027])([H:10028])[H:10029])[H:10016])[H:10017])[H:10018])[H:10022].[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10013\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.CC(C)[C@@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H:20][F:10].CC(C)[C@@H]1C=CC=C2[C+]1C=CC=C2.CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.C[CH:11](C)[C@@H:10]1C=CC=C2[C+]1C=CC=C2.[F-]>>[H][C@@:10]1(C=CC=C2[C+]1C=CC=C2)[H:20].C[CH+:11]C.CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[F-] 10,11=10,20;20,21=21,22
15

[H:10][C@:11]1(C=CC=C2[C+]1C=CC=C2)C(C)C.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-]>>[H:10][H:20].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.CC(C)[C@@+:11]1C=CC=C2[C+]1C=CC=C2.[F-]

[H:10021][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10020])[H:10019])([H:10003])[C:10013]([H:10023])([C:10014]([H:10024])([H:10025])[H:10026])[C:10015]([H:10027])([H:10028])[H:10029])[H:10016])[H:10017])[H:10018])[H:10022].[H:21][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:20])[H:19])([H:3])[C:13]([H:23])([C:14]([H:24])([H:25])[H:26])[C:15]([H:27])([H:28])[H:29])[H:16])[H:17])[H:18])[H:22].[F-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_F > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.CC(C)[C@@H]1C=CC=C2[C+]1C=CC=C2.[F-:10]>>[H:20][F:10].CC(C)[C@@H]1C=CC=C2[C+]1C=CC=C2.CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C@:11]1(C=CC=C2[C+]1C=CC=C2)C(C)C.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-]>>[H:10][H:20].CC(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.CC(C)[C@@+:11]1C=CC=C2[C+]1C=CC=C2.[F-] 10,11=10,20;20,21=21,22
15

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21]

[H:20][O:21][CH2:22][C@@H:23]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@@H-:23]O)O)O)O.[CH2:22]=[O:21].OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '31\tsigma\t22\t2; 7\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][C@@H:23]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@@H-:23]O)O)O)O.[CH2:22]=[O:21].OS(=O)(=O)O 10=20;20,21=21,22;22,23=23
16

[H:20][C@:21]([CH2:22][OH:23])([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@:21](=[CH2:22])O)O)O)O.[OH-:23].OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '9\tsigma\t8\t2; 7\tsigma\t22\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21]([CH2:22][OH:23])([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@:21](=[CH2:22])O)O)O)O.[OH-:23].OS(=O)(=O)O 10=20;20,21=21,22;22,23=23
16

[H:21][CH:20]([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O.OS(=O)(=O)O>>[H-:21].C1=[O+:10][CH:20]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O.OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '7\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O.OS(=O)(=O)O>>[H-:21].C1=[O+:10][CH:20]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O.OS(=O)(=O)O 10=20;20,21=21
16

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

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '24\tsigma\t7\t2; 8\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C@@H:22]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)[OH:23])O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H:22]=[CH:21]O)O)O)O.[OH-:23].OS(=O)(=O)O 10=20;20,21=21,22;22,23=23
16

[H:21][C@:20]([C@H](CO)O)([C@H]([C@@H](C=[O:10])O)O)O.OS(=O)(=O)O>>[H-:21].C1=[O+:10][C@@:20]([C@H]([C@@H]1O)O)([C@H](CO)O)O.OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20]([C@H](CO)O)([C@H]([C@@H](C=[O:10])O)O)O.OS(=O)(=O)O>>[H-:21].C1=[O+:10][C@@:20]([C@H]([C@@H]1O)O)([C@H](CO)O)O.OS(=O)(=O)O 10=20;20,21=21
16

$[H:23][C@:22]([C@H](CO)O)([C@:21]([H:20])([C@@H](C=[O:10])O)O)O.OS(=O)(=O)O>>[H-:23].[H:20][O+:10]=C[C@H](/[C:21](=[C:22](\[C@H](CO)O)/O)/O)O.OS(=O)(=O)O$
[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '13\tsigma\t12\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][C@:22]([C@H](CO)O)([C@:21]([H:20])([C@@H](C=[O:10])O)O)O.OS(=O)(=O)O>>[H-:23].[H:20][O+:10]=C[C@H](/[C:21](=[C:22](\[C@H](CO)O)/O)/O)O.OS(=O)(=O)O 10=20;20,21=21,22;22,23=23
16

[H:20][O:21][C@@H:22]([C@@H:23](C=[O:10])O)[C@H]([C@H](CO)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@@H-:23]O.C([C@@H]([C@@H]([C@@H:22]=[O:21])O)O)O.OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '28\tsigma\t18\t2; 12\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@H:22]([C@@H:23](C=[O:10])O)[C@H]([C@H](CO)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@@H-:23]O.C([C@@H]([C@@H]([C@@H:22]=[O:21])O)O)O.OS(=O)(=O)O 10=20;20,21=21,22;22,23=23
16

[H:20][C:21](=[O:10])[C@:22]([H:23])([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O>>[H-:23].[H:20][O+:10]=[C:21]=[C@:22]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '26\tsigma\t16\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21](=[O:10])[C@:22]([H:23])([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O>>[H-:23].[H:20][O+:10]=[C:21]=[C@:22]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O 10=20;20,21=21,22;22,23=23
16

[H:23][C@@:22](C=[O:10])([C@@H]([C@H]([C@H](CO)O)O)O)[O:21][H:20].OS(=O)(=O)O>>[H-:23].[H:20][O+:10]=C[C@:22](=[O:21])[C@@H]([C@H]([C@H](CO)O)O)O.OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '27\tsigma\t17\t2; 14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][C@@:22](C=[O:10])([C@@H]([C@H]([C@H](CO)O)O)O)[O:21][H:20].OS(=O)(=O)O>>[H-:23].[H:20][O+:10]=C[C@:22](=[O:21])[C@@H]([C@H]([C@H](CO)O)O)O.OS(=O)(=O)O 10=20;20,21=21,22;22,23=23
16

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

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '26\tsigma\t16\t2; 14\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](=[O:10])[C@H:22]([C@@H]([C@H]([C@H](CO)O)O)O)[OH:23].OS(=O)(=O)O>>[H:20][O+:10]=[C:21]=[C@@H:22][C@@H]([C@H]([C@H](CO)O)O)O.[OH-:23].OS(=O)(=O)O 10=20;20,21=21,22;22,23=23
16

[H:20][C@@:21](C=[O:10])([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@-:21]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C=[O:10])([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@-:21]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O 10=20;20,21=21
16

[H:20][O:21][C@H](C=[O:10])[C@@H]([C@H]([C@H](CO)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)[O-:21].OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '27\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@H](C=[O:10])[C@@H]([C@H]([C@H](CO)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)[O-:21].OS(=O)(=O)O 10=20;20,21=21
16

[H:20][O:21][C@@H](CO)[C@@H]([C@H]([C@@H](C=[O:10])O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)[O-:21])O)O)O.OS(=O)(=O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '30\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@@H](CO)[C@@H]([C@H]([C@@H](C=[O:10])O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)[O-:21])O)O)O.OS(=O)(=O)O 10=20;20,21=21
16

[H:20][O:21][S:11](=[O:10])(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O>>[H:20][O:10][S+:11](=O)(O)[O-:21].C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('4\tpi\t1\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
π_O=S > σ^*_H-O [H:20][O:21][S:11](=[O:10])(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O>>[H:20][O:10][S+:11](=O)(O)[O-:21].C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 10,11=10,20;20,21=21
16

[H:20][O:21]S(=O)(=O)[OH:10].C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O>>[H:20][OH+:10]S(=O)(=O)[O-:21].C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('6\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)[OH:10].C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O>>[H:20][OH+:10]S(=O)(=O)[O-:21].C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O 10=20;20,21=21
16

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H:10]([C@H:11]([C@@H](C=O)O)O)O)O)O>>[H][C@:10]([H:20])([C@H](CO)O)O.C(=O)[C@H]([C@H+:11]O)O.OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('10\tsigma\t12\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H:10]([C@H:11]([C@@H](C=O)O)O)O)O)O>>[H][C@:10]([H:20])([C@H](CO)O)O.C(=O)[C@H]([C@H+:11]O)O.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
16

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H:11]([C@H:10]([C@@H](C=O)O)O)O)O)O>>[H][C@@:10]([H:20])([C@@H](C=O)O)O.C([C@@H]([C@@H+:11]O)O)O.OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('12\tsigma\t10\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H:11]([C@H:10]([C@@H](C=O)O)O)O)O)O>>[H][C@@:10]([H:20])([C@@H](C=O)O)O.C([C@@H]([C@@H+:11]O)O)O.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
16

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H:10]([C@@H](C=O)O)[OH:11])O)O)O>>[H][C@@:10]([H:20])([C@@H](C=O)O)[C@H]([C@H](CO)O)O.[OH+:11].OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('12\tsigma\t18\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H:10]([C@@H](C=O)O)[OH:11])O)O)O>>[H][C@@:10]([H:20])([C@@H](C=O)O)[C@H]([C@H](CO)O)O.[OH+:11].OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
16

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H:11](C=O)[OH:10])O)O)O)O>>[H:20][OH:10].C([C@@H]([C@@H]([C@H]([C@H+:11]C=O)O)O)O)O.OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('17\tsigma\t14\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H:11](C=O)[OH:10])O)O)O)O>>[H:20][OH:10].C([C@@H]([C@@H]([C@H]([C@H+:11]C=O)O)O)O)O.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
16

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)[OH:10])O)O)O>>[H:20][OH+:10][C@@H]([C@@H](C=O)O)[C@H]([C@H](CO)O)O.OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('18\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)[OH:10])O)O)O>>[H:20][OH+:10][C@@H]([C@@H](C=O)O)[C@H]([C@H](CO)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
16

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)[OH:10])O)O>>[H:20][OH+:10][C@@H]([C@H](CO)O)[C@H]([C@@H](C=O)O)O.OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('19\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)[OH:10])O)O>>[H:20][OH+:10][C@@H]([C@H](CO)O)[C@H]([C@@H](C=O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
16

[H:10][O:11][C@H](C=O)[C@@H]([C@H]([C@H](CO)O)O)O.[H:20][O:21]S(=O)(=O)O>>[H:10][H:20].C([C@@H]([C@@H]([C@H]([C@@H](C=O)[O+:11])O)O)O)O.OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('27\tsigma\t17\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11][C@H](C=O)[C@@H]([C@H]([C@H](CO)O)O)O.[H:20][O:21]S(=O)(=O)O>>[H:10][H:20].C([C@@H]([C@@H]([C@H]([C@@H](C=O)[O+:11])O)O)O)O.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
16

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O.OS(=O)(=O)[O-:21]

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O.[OH:10]S(=O)(=O)O>>[H:20][OH+:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O.OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:10003][O:10020][S:10001](=[O:10004])(=[O:10005])[O:10006][H:10023].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('10020\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O.[OH:10]S(=O)(=O)O>>[H:20][OH+:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
18

[H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O.[OH:12][S:11](=[O:10])(=O)O>>[H:20][O:10][S:11](=[OH+:12])(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O.OS(=O)(=O)[O-:21]

[H:26][C:16](=[O:2])[C@:14]([H:15])([C@@:12]([H:13])([C@:10]([H:11])([C@:8]([H:9])([C:7]([H:24])([H:25])[O:22][H:31])[O:21][H:30])[O:19][H:29])[O:18][H:28])[O:17][H:27].[H:10003][O:10020][S:10001](=[O:10004])(=[O:10005])[O:10006][H:10023].[H:3][O:20][S:1](=[O:4])(=[O:5])[O:6][H:23]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('10004\tpi\t10001\t2; 10020\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[O:10])O)O)O)O)O.OS(=O)(=O)O>>[H:20][O+:10]=C[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.OS(=O)(=O)O.OS(=O)(=O)[O-:21] 10=20;20,21=21
n_O > π_O=S > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O.[OH:12][S:11](=[O:10])(=O)O>>[H:20][O:10][S:11](=[OH+:12])(=O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)O.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
18

C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O

[H:20][C@:21]([CH2:22][OH:23])([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH:10]>>[H:20][OH+:10][C@@:21](=[CH2:22])[C@@H]([C@H]([C@@H](C=[OH+])O)O)O.[OH-:23]

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tsigma\t16\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21]([CH2:22][OH:23])([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH:10]>>[H:20][OH+:10][C@@:21](=[CH2:22])[C@@H]([C@H]([C@@H](C=[OH+])O)O)O.[OH-:23] 10=20;20,21=21,22;22,23=23
19

$[H:23][C@:22](CO)([C@@:21]([H:20])([C@H]([C@@H](C=[OH+])O)O)O)[OH:10]>>[H-:23].[H:20][OH+:10]/[C:22](=[C:21](\[C@H]([C@@H](C=[OH+])O)O)/O)/CO$
[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '8\tsigma\t6\t2; 4\tsigma\t5\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][C@:22](CO)([C@@:21]([H:20])([C@H]([C@@H](C=[OH+])O)O)O)[OH:10]>>[H-:23].[H:20][OH+:10]/[C:22](=[C:21](\[C@H]([C@@H](C=[OH+])O)O)/O)/CO 10=20;20,21=21,22;22,23=23
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '23\tsigma\t15\t2; 6\tsigma\t4\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@H:22]([C@H:23](CO)[OH:10])[C@H]([C@@H](C=[OH+])O)O>>[H:20][OH+:10][C@H-:23]CO.C(=[OH+])[C@H]([C@@H]([C@H:22]=[O:21])O)O 10=20;20,21=21,22;22,23=23
19

[H:21][C@:20]([C@H](CO)[OH:10])([C@H]([C@@H](C=[OH+])O)O)O>>[H-:21].C([C@H]1[C@:20]([OH+:10]1)([C@H]([C@@H](C=[OH+])O)O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20]([C@H](CO)[OH:10])([C@H]([C@@H](C=[OH+])O)O)O>>[H-:21].C([C@H]1[C@:20]([OH+:10]1)([C@H]([C@@H](C=[OH+])O)O)O)O 10=20;20,21=21
19

$[H:23][C@:22]([C@H](CO)[OH:10])([C@:21]([H:20])([C@@H](C=[OH+])O)O)O>>[H-:23].[H:20][OH+:10][C@@H](CO)/[C:22](=[C:21](\[C@@H](C=[OH+])O)/O)/O$
[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '10\tsigma\t9\t2; 6\tsigma\t8\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][C@:22]([C@H](CO)[OH:10])([C@:21]([H:20])([C@@H](C=[OH+])O)O)O>>[H-:23].[H:20][OH+:10][C@@H](CO)/[C:22](=[C:21](\[C@@H](C=[OH+])O)/O)/O 10=20;20,21=21,22;22,23=23
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21]([C@H](CO)[OH:10])([C@H]([C@@H](C=[OH+])O)O)O>>[H:20][OH+:10][C@@H](CO)[C@@-:21]([C@H]([C@@H](C=[OH+])O)O)O 10=20;20,21=21
19

$[H:20][C@@:21](C=[OH+])([C@@H:22]([C@H:23]([C@H](CO)[OH:10])O)O)O>>[H:20][OH+:10][C@@H](CO)[C@@H-:23]O.[CH:22](=[C:21](\C=[OH+])/O)\O$
[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '12\tsigma\t11\t2; 9\tsigma\t6\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21](C=[OH+])([C@@H:22]([C@H:23]([C@H](CO)[OH:10])O)O)O>>[H:20][OH+:10][C@@H](CO)[C@@H-:23]O.[CH:22](=[C:21](\C=[OH+])/O)\O 10=20;20,21=21,22;22,23=23
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C C([C@@H]([C@@H]([C@H:20]([C@@H:21](C=[OH+])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@@H:20]([OH+:10]1)O)O)O.[C@H-:21](C=[OH+])O 10=20;20,21=21
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '8\tsigma\t6\t2; 9\tsigma\t11\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]([C@H](CO)[OH:10])([C@H:22]([C@@H:23](C=[OH+])O)O)O>>[H:20][OH+:10][C@@H](CO)/[C:21](=[CH:22]/O)/O.[C@H-:23](C=[OH+])O 10=20;20,21=21,22;22,23=23
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '19\tsigma\t1\t2; 11\tsigma\t9\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21](=[OH+])[C@H:22]([C@@H:23]([C@H]([C@H](CO)[OH:10])O)O)O>>[H:20][OH+:10][C@@H](CO)[C@@H]([C@H-:23]O)O.[C@H:22](=[C:21]=[OH+])O 10=20;20,21=21,22;22,23=23
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '21\tsigma\t13\t2; 11\tsigma\t9\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22](C=[OH+])[C@@H:23]([C@H]([C@H](CO)[OH:10])O)O>>[H:20][OH+:10][C@@H](CO)[C@@H]([C@H-:23]O)O.C(=[OH+])[C@H:22]=[O:21] 10=20;20,21=21,22;22,23=23
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '10\tsigma\t9\t2; 11\tsigma\t1\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]([C@@H:22]([CH:23]=[OH+])O)([C@H]([C@H](CO)[OH:10])O)O>>[H:20][OH+:10][C@@H](CO)[C@@H](/[C:21](=[CH:22]/O)/O)O.[CH-:23]=[OH+] 10=20;20,21=21,22;22,23=23
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '2\tpi\t1\t2; 11\tsigma\t13\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-O C([C@@H]([C@@H]([C@H]([C@@H:22]([CH:21]=[OH+:20])[OH:23])O)O)[OH:10])O>>[C@H:22]1=[CH:21][OH+:20][OH+:10][C@H]([C@@H]([C@H]1O)O)CO.[OH-:23] 10=20;20,21=21,22;22,23=23
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C=[OH+])([C@@H]([C@H]([C@H](CO)[OH:10])O)O)O>>[H:20][OH+:10][C@@H](CO)[C@@H]([C@H]([C@@-:21](C=[OH+])O)O)O 10=20;20,21=21
19

[CH2:21]([C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH:10])[OH:20]>>[CH2-:21][C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH+:10][OH:20]

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '16\tsigma\t3\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_O-C [CH2:21]([C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH:10])[OH:20]>>[CH2-:21][C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH+:10][OH:20] 10=20;20,21=21
19

[H:21][O:20]C[C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH:10]>>[H-:21].C1[C@H]([OH+:10][O:20]1)[C@@H]([C@H]([C@@H](C=[OH+])O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '16\tsigma\t25\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C[C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH:10]>>[H-:21].C1[C@H]([OH+:10][O:20]1)[C@@H]([C@H]([C@@H](C=[OH+])O)O)O 10=20;20,21=21
19

[H:20][O+:21]=C[C@H]([C@@H]([C@H]([C@H](CO)[OH:10])O)O)O>>[H:20][OH+:10][C@@H](CO)[C@@H]([C@H]([C@@H](C=[O:21])O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '20\tsigma\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O+:21]=C[C@H]([C@@H]([C@H]([C@H](CO)[OH:10])O)O)O>>[H:20][OH+:10][C@@H](CO)[C@@H]([C@H]([C@@H](C=[O:21])O)O)O 10=20;20,21=21
19

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

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '22\tsigma\t14\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@@H]([C@@H](C=[OH+])O)[C@H]([C@H](CO)[OH:10])O>>[H:20][OH+:10][C@@H](CO)[C@@H]([C@H]([C@@H](C=[OH+])O)[O-:21])O 10=20;20,21=21
19

[H:20][O:21]C[C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH:10]>>[H:20][OH+:10][C@@H](C[O-:21])[C@@H]([C@H]([C@@H](C=[OH+])O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '25\tsigma\t16\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C[C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)[OH:10]>>[H:20][OH+:10][C@@H](C[O-:21])[C@@H]([C@H]([C@@H](C=[OH+])O)O)O 10=20;20,21=21
19

[H:11][C@:10]([C@H](CO)O)([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O>>[H+:11].C([C@@H]([C@:10]1([CH:20]([C@H]([C@@H]1O)O)[OH:21])O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C@:10]([C@H](CO)O)([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O>>[H+:11].C([C@@H]([C@:10]1([CH:20]([C@H]([C@@H]1O)O)[OH:21])O)O)O 10,11=10,20;20,21=21
19

C([C@@H]([C@@H:11]([C@H:10]([C@@H]([CH:20]=[OH+:21])O)O)O)O)O>>C([C@@H]([C@@H+:11]O)O)O.[CH:20]1([C@H]([C@H:10]1O)O)[OH:21]

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_C-C > π^*_C=O C([C@@H]([C@@H:11]([C@H:10]([C@@H]([CH:20]=[OH+:21])O)O)O)O)O>>C([C@@H]([C@@H+:11]O)O)O.[CH:20]1([C@H]([C@H:10]1O)O)[OH:21] 10,11=10,20;20,21=21
19

[H:11][C@:10]([C@@H]([CH:20]=[OH+:21])O)([C@H]([C@H](CO)O)O)O>>[H+:11].C([C@@H]([C@@H]([C@@:10]1([CH:20]([C@H]1O)[OH:21])O)O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C@:10]([C@@H]([CH:20]=[OH+:21])O)([C@H]([C@H](CO)O)O)O>>[H+:11].C([C@@H]([C@@H]([C@@:10]1([CH:20]([C@H]1O)[OH:21])O)O)O)O 10,11=10,20;20,21=21
19

C([C@@H]([C@@H]([C@H:11]([C@@H:10]([CH:20]=[OH+:21])O)O)O)O)O>>C([C@@H]([C@@H]([C@H+:11]O)O)O)O.[CH:20](=[C@@H:10]O)[OH:21]

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('11\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_C-C > π^*_C=O C([C@@H]([C@@H]([C@H:11]([C@@H:10]([CH:20]=[OH+:21])O)O)O)O)O>>C([C@@H]([C@@H]([C@H+:11]O)O)O)O.[CH:20](=[C@@H:10]O)[OH:21] 10,11=10,20;20,21=21
19

C([C@@H]([C@@H]([C@H]([C@@H:11]([CH:20]=[OH+:21])[OH:10])O)O)O)O>>C([C@@H]([C@@H]([C@H]([C@H+:11][CH:20]([OH:21])[OH:10])O)O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('13\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_O-C > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H:11]([CH:20]=[OH+:21])[OH:10])O)O)O)O>>C([C@@H]([C@@H]([C@H]([C@H+:11][CH:20]([OH:21])[OH:10])O)O)O)O 10,11=10,20;20,21=21
19

C([C@@H]([C@@H]([C@H:11]([C@@H]([CH:20]=[OH+:21])O)[OH:10])O)O)O>>C([C@@H]([C@@H]([C@@H+:11][C@@H]([CH:20]([OH:21])[OH:10])O)O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('14\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_O-C > π^*_C=O C([C@@H]([C@@H]([C@H:11]([C@@H]([CH:20]=[OH+:21])O)[OH:10])O)O)O>>C([C@@H]([C@@H]([C@@H+:11][C@@H]([CH:20]([OH:21])[OH:10])O)O)O)O 10,11=10,20;20,21=21
19

C([C@@H]([C@@H:11]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)[OH:10])O)O>>C([C@@H]([C@H+:11][C@H]([C@@H]([CH:20]([OH:21])[OH:10])O)O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t6\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_O-C > π^*_C=O C([C@@H]([C@@H:11]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)[OH:10])O)O>>C([C@@H]([C@H+:11][C@H]([C@@H]([CH:20]([OH:21])[OH:10])O)O)O)O 10,11=10,20;20,21=21
19

[H:11][O:10][C@@H]([C@H](CO)O)[C@H]([C@@H]([CH:20]=[OH+:21])O)O>>[H+:11].C([C@@H]([C@H]1[C@H]([C@@H]([CH:20]([O:10]1)[OH:21])O)O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tsigma\t23\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_O-H > π^*_C=O [H:11][O:10][C@@H]([C@H](CO)O)[C@H]([C@@H]([CH:20]=[OH+:21])O)O>>[H+:11].C([C@@H]([C@H]1[C@H]([C@@H]([CH:20]([O:10]1)[OH:21])O)O)O)O 10,11=10,20;20,21=21
19

[H:11][O:10][C@@H](CO)[C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O>>[H+:11].C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([O:10]1)[OH:21])O)O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t24\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
σ_O-H > π^*_C=O [H:11][O:10][C@@H](CO)[C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O>>[H+:11].C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([O:10]1)[OH:21])O)O)O)O 10,11=10,20;20,21=21
19

C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)O)[OH:10]>>C1[C@@H]([C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O

[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('16\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)O)[OH:10]>>C1[C@@H]([C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O 10=20;20,21=21
19

C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)O)O

[H:11][C:10](=[OH+])[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)O)O>>[H+:11].C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]([C:10](=[OH+])[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)[OH:21])O)O)O)O)O

[H:10019][C:10001](=[O+:10002][H:10020])[C@:10011]([H:10012])([C@@:10009]([H:10010])([C@:10006]([H:10008])([C@:10004]([H:10005])([C:10003]([H:10017])([H:10018])[O:10016][H:10025])[O:10007][H:10024])[O:10015][H:10023])[O:10014][H:10022])[O:10013][H:10021].[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10019\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)O)O 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][C:10](=[OH+])[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)O)O>>[H+:11].C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]([C:10](=[OH+])[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)[OH:21])O)O)O)O)O 10,11=10,20;20,21=21
21

C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+:10])O)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)O)O>>C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+2:10][CH:20]([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)[OH:21])O)O)O)O)O

[H:10019][C:10001](=[O+:10002][H:10020])[C@:10011]([H:10012])([C@@:10009]([H:10010])([C@:10006]([H:10008])([C@:10004]([H:10005])([C:10003]([H:10017])([H:10018])[O:10016][H:10025])[O:10007][H:10024])[O:10015][H:10023])[O:10014][H:10022])[O:10013][H:10021].[H:19][C:1](=[O+:2][H:20])[C@:11]([H:12])([C@@:9]([H:10])([C@:6]([H:8])([C@:4]([H:5])([C:3]([H:17])([H:18])[O:16][H:25])[O:7][H:24])[O:15][H:23])[O:14][H:22])[O:13][H:21]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)[OH:10])O>>C([C@H]1[C@@H]([C@H]([C@@H]([CH:20]([OH+:10]1)[OH:21])O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+])O)O)O)O)O 10=20;20,21=21
n_O > π^*_C=O C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+:10])O)O)O)O)O.C([C@@H]([C@@H]([C@H]([C@@H]([CH:20]=[OH+:21])O)O)O)O)O>>C([C@@H]([C@@H]([C@H]([C@@H](C=[OH+2:10][CH:20]([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)[OH:21])O)O)O)O)O 10=20;20,21=21
21

[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O

$[H:20][C@@:21]1([C@@H]([C@H]([C@@H]([C@H:23]([O@@H+:22]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H]/[O+:22]=[C:21](\CO)/[C@@H]([C@H]([C@@H]([C@H-:23]O)O)O)O.[H:20][O:10]S(=O)(=O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 1\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([C@H:23]([O@@H+:22]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H]/[O+:22]=[C:21](\CO)/[C@@H]([C@H]([C@@H]([C@H-:23]O)O)O)O.[H:20][O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
22

$[H:20][C@:21]1([C@H]([C@@H]([C@H]([C@@H:23]([O@H+:22]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H]/[O+:22]=[C:21](/[C@H]([C@@H]([C@H]([C@H-:23]CO)O)O)O)\O.[H:20][O:10]S(=O)(=O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 1\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@:21]1([C@H]([C@@H]([C@H]([C@@H:23]([O@H+:22]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H]/[O+:22]=[C:21](/[C@H]([C@@H]([C@H]([C@H-:23]CO)O)O)O)\O.[H:20][O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
22

[H:21][C@@:20]1([C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H-:21].C([C@@:20]1([C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)[O:10]S(=O)(=O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1([C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H-:21].C([C@@:20]1([C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)[O:10]S(=O)(=O)O)O 10=20;20,21=21
22

[H:20][C@@:21]1([C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@-:21]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@-:21]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O 10=20;20,21=21
22

[H:20][O:21][C@H:22]1[C@@H:23]([O@H+][C@@H]([C@H]([C@@H]1O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H-:23][O@H+][C@@H]([C@H]([C@@H]([C@H:22]=[O:21])O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t17\t2; 6\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]1[C@@H:23]([O@H+][C@@H]([C@H]([C@@H]1O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H-:23][O@H+][C@@H]([C@H]([C@@H]([C@H:22]=[O:21])O)O)O)O 10=20;20,21=21,22;22,23=23
22

[H:21][C@@:20]1([C@@H]([O@H+][C@@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@:20]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)(O)[O:10]S(=O)(=O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1([C@@H]([O@H+][C@@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@:20]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)(O)[O:10]S(=O)(=O)O)O 10=20;20,21=21
22

[H:20][C@@:21]1([C@@H:22]([C@H:23]([C@@H]([C@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[C:21](=[CH:22]/O)/[O@H+][C@@H]([C@H]([C@H-:23]O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@@H:22]([C@H:23]([C@@H]([C@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[C:21](=[CH:22]/O)/[O@H+][C@@H]([C@H]([C@H-:23]O)O)O)O 10=20;20,21=21,22;22,23=23
22

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 6\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@@H:22]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)[OH:23])CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([O@H+][C@@H]([C@H]([C@@H]1O)O)O)CO.[OH-:23] 10=20;20,21=21,22;22,23=23
22

C([C@H]1[C@@H]([C@H:20]([C@@H:21]([C@H]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H:20](O)[O:10]S(=O)(=O)O)O)[O@H+][C@@H]([C@@H-:21]O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C C([C@H]1[C@@H]([C@H:20]([C@@H:21]([C@H]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H:20](O)[O:10]S(=O)(=O)O)O)[O@H+][C@@H]([C@@H-:21]O)O)O 10=20;20,21=21
22

[H:20][C@@:21]1([C@@H]([O@H+][C@@H]([C@H:23]([C@@H:22]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H](/[C:21](=[CH:22]/O)/O)[O@H+][C@@H]([C@@H-:23]O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@@H]([O@H+][C@@H]([C@H:23]([C@@H:22]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H](/[C:21](=[CH:22]/O)/O)[O@H+][C@@H]([C@@H-:23]O)O)O 10=20;20,21=21,22;22,23=23
22

C([C@H]1[C@@H]([C@H]([C@@H:20]([C@H:21]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H:20](O)[O:10]S(=O)(=O)O)O)O)[O@H+][C@H-:21]O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C C([C@H]1[C@@H]([C@H]([C@@H:20]([C@H:21]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H:20](O)[O:10]S(=O)(=O)O)O)O)[O@H+][C@H-:21]O)O 10=20;20,21=21
22

$[H:20][C@:21]1([C@H]([C@@H]([O@H+][C@@H:23]([C@H:22]1O)O)CO)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H](/[C:21](=[CH:22]\O)/O)O)[O@H+][C@H-:23]O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([C@H]([C@@H]([O@H+][C@@H:23]([C@H:22]1O)O)CO)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H](/[C:21](=[CH:22]\O)/O)O)[O@H+][C@H-:23]O)O 10=20;20,21=21,22;22,23=23
22

[H:20][O:21][C@H:22]1[C@@H]([C@H]([C@@H]([O@H+][C@@H:23]1O)CO)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@H:22]=[O:21])O)O)[O@H+][C@H-:23]O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '25\tsigma\t15\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]1[C@@H]([C@H]([C@@H]([O@H+][C@@H:23]1O)CO)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@H:22]=[O:21])O)O)[O@H+][C@H-:23]O)O 10=20;20,21=21,22;22,23=23
22

$[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H:23]([C@H:22]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H-:23]O)O)O)/[O+:21]=[CH:22]\O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H:23]([C@H:22]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H-:23]O)O)O)/[O+:21]=[CH:22]\O)O 10=20;20,21=21,22;22,23=23
22

$[H:20][C@@:21]1([C@@H]([C@H]([C@@H]([O@H+:23][C@@H:22]1O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H](/[C:21](=[CH:22]\O)/O)O)O)[OH:23])O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([O@H+:23][C@@H:22]1O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H](/[C:21](=[CH:22]\O)/O)O)O)[OH:23])O 10=20;20,21=21,22;22,23=23
22

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([O@H+][C@@H:22]1[OH:23])CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([C@@H]([C@H]([C@@H]([O@H+]1)CO)O)O)O.[OH-:23] 10=20;20,21=21,22;22,23=23
22

[H:20][O:21][CH2:22][C@H:23]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH2:22]=[O:21].[C@H-:23]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t19\t2; 18\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][C@H:23]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH2:22]=[O:21].[C@H-:23]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O 10=20;20,21=21,22;22,23=23
22

[H:21][CH:20]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H-:21].[C@H]1([C@H]([C@@H]([O@H+][C@@H]([C@H]1O)O)[CH:20](O)[O:10]S(=O)(=O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H-:21].[C@H]1([C@H]([C@@H]([O@H+][C@@H]([C@H]1O)O)[CH:20](O)[O:10]S(=O)(=O)O)O)O 10=20;20,21=21
22

[H:21][O:20]C[C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)[O:20][O:10]S(=O)(=O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C[C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)[O:20][O:10]S(=O)(=O)O 10=20;20,21=21
22

[H:21][O:20]S(=O)(=O)[O-:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O>>[H-:21].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O.O=S1(=O)[O:20][O:10]1

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t31\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]S(=O)(=O)[O-:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O>>[H-:21].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O.O=S1(=O)[O:20][O:10]1 10=20;20,21=21
22

C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O.[OH:21][S:20](=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O.[OH-:21].O=[S:20](=O)=[O:10]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_S-O C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O.[OH:21][S:20](=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)O.[OH-:21].O=[S:20](=O)=[O:10] 10=20;20,21=21
22

[H:20][O:21][C@H]1[C@@H]([O@H+][C@@H]([C@H]([C@@H]1O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)[O-:21])O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@H]1[C@@H]([O@H+][C@@H]([C@H]([C@@H]1O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)[O-:21])O 10=20;20,21=21
22

[H:20][O:21]C[C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)[O-:21]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C[C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@H+]1)O)O)O)O)[O-:21] 10=20;20,21=21
22

[H:11][C@@:10]1([C@@H]([C@H]([C@@H]([C@H]([O@+:21]1[H:20])O)O)O)O)CO.OS(=O)(=O)[O-]>>[H+:11].[H:20][C@@:10]1([C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)CO.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][C@@:10]1([C@@H]([C@H]([C@@H]([C@H]([O@+:21]1[H:20])O)O)O)O)CO.OS(=O)(=O)[O-]>>[H+:11].[H:20][C@@:10]1([C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)CO.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H:10]([C@@H:11]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])(CO)[O:21][C@@H]([C@H]([C@@H]([C@@H+:11]O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]1[C@H:10]([C@@H:11]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])(CO)[O:21][C@@H]([C@H]([C@@H]([C@@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:10][C@@:11]1([C@@H]([C@H]([C@@H]([C@H]([O@+:21]1[H:20])O)O)O)O)CO.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@+:11]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1([C@@H]([C@H]([C@@H]([C@H]([O@+:21]1[H:20])O)O)O)O)CO.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@+:11]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H:11]([C@@H:10]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@H]([C@@H]([C@@H](O)[O:21][C@H+:11]CO)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]1[C@H:11]([C@@H:10]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@H]([C@@H]([C@@H](O)[O:21][C@H+:11]CO)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H:10]([C@H:11]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@H](CO)[O:21][C@@H]([C@H]([C@H+:11]O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H:10]([C@H:11]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@H](CO)[O:21][C@@H]([C@H]([C@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H:10]([C@H]([C@@H]([C@H]1O)O)O)[OH:11])CO.OS(=O)(=O)[O-]>>[H][C@:10]1([C@@H]([O:21][C@@H]([C@H]([C@@H]1O)O)O)CO)[H:20].[OH+:11].OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t17\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H:10]([C@H]([C@@H]([C@H]1O)O)O)[OH:11])CO.OS(=O)(=O)[O-]>>[H][C@:10]1([C@@H]([O:21][C@@H]([C@H]([C@@H]1O)O)O)CO)[H:20].[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H]([C@H:10]([C@@H:11]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]([H:20])([C@H]([C@H](CO)[O:21][C@@H]([C@@H+:11]O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H:10]([C@@H:11]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]([H:20])([C@H]([C@H](CO)[O:21][C@@H]([C@@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H]([C@H:10]([C@@H]([C@H]1O)O)[OH:11])O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]1([C@H]([C@@H]([O:21][C@@H]([C@H]1O)O)CO)O)[H:20].[OH+:11].OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H:10]([C@@H]([C@H]1O)O)[OH:11])O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]1([C@H]([C@@H]([O:21][C@@H]([C@H]1O)O)CO)O)[H:20].[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:10][C@@:11]1([C@@H]([C@H]([C@@H]([O@@+:21]([C@@H]1O)[H:20])CO)O)O)O.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@+:11]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1([C@@H]([C@H]([C@@H]([O@@+:21]([C@@H]1O)[H:20])CO)O)O)O.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@+:11]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H:10]1[OH:11])O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]1([C@H]([C@@H]([C@H]([C@@H]([O:21]1)CO)O)O)O)[H:20].[OH+:11].OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t14\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H:10]1[OH:11])O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]1([C@H]([C@@H]([C@H]([C@@H]([O:21]1)CO)O)O)O)[H:20].[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H:11]1[OH:10])O)O)O)CO.OS(=O)(=O)[O-]>>[H:20][OH:10].[C@@H+:11]1[C@H]([C@@H]([C@H]([C@@H]([O:21]1)CO)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H:11]1[OH:10])O)O)O)CO.OS(=O)(=O)[O-]>>[H:20][OH:10].[C@@H+:11]1[C@H]([C@@H]([C@H]([C@@H]([O:21]1)CO)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)[OH:10])O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@@H]1[C@H]([C@@H]([O:21][C@@H]([C@H]1O)O)CO)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)[OH:10])O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@@H]1[C@H]([C@@H]([O:21][C@@H]([C@H]1O)O)CO)O.OS(=O)(=O)[O-] 10=20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.O[S:10](=[O:11])(=O)[O-]>>[H:20][S:10](=O)(O)([O-])[O+:11].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('21\tpi\t22\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
π_S=O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.O[S:10](=[O:11])(=O)[O-]>>[H:20][S:10](=O)(O)([O-])[O+:11].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10,11=10,20;20,21=21
22

[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.O[S:11](=[O:10])(=O)[O-]>>[H:20][O:10][S+:11](=O)(O)[O-].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t21\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
π_O=S > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.O[S:11](=[O:10])(=O)[O-]>>[H:20][O:10][S+:11](=O)(O)[O-].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10,11=10,20;20,21=21
22

[H:10][O:11][C@H]1[C@@H]([C@H]([C@@H]([O@@+:21]([C@@H]1O)[H:20])CO)O)O.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)[O+:11])O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('25\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11][C@H]1[C@@H]([C@H]([C@@H]([O@@+:21]([C@@H]1O)[H:20])CO)O)O.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)[O+:11])O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t19\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]C[C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@+:21]1[H:20])O)O)O)O.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)[O+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
22

[H:20][C@@:21]1([C@@H]([C@H]([C@@H]([C@H]([O@@+:22]1[H:23])O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C:21]1=[O+:22][C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([C@H]([O@@+:22]1[H:23])O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C:21]1=[O+:22][C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O 10=20;20,21=21,22;22,23=23
25

[CH2:21]([C@H:20]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[CH2-:21]O.[C@@H]1([C@@H]([C@H]([O@H+][C@@H:20]([C@@H]1O)[O:10]S(=O)(=O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C [CH2:21]([C@H:20]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[CH2-:21]O.[C@@H]1([C@@H]([C@H]([O@H+][C@@H:20]([C@@H]1O)[O:10]S(=O)(=O)O)O)O)O 10=20;20,21=21
25

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@@H:22]([C@H:23]([C@@H]([C@H]([O@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[C:21](=[CH:22]/O)/[O@@H+][C@@H]([C@H]([C@H-:23]O)O)O)O 10=20;20,21=21,22;22,23=23
25

[H:20][O:21][C@H:22]1[C@@H]([O@@H+][C@@H]([C@H]([C@@H:23]1O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@H:22]=[O:21])[O@@H+][C@@H]([C@H]([C@H-:23]O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t17\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]1[C@@H]([O@@H+][C@@H]([C@H]([C@@H:23]1O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@H:22]=[O:21])[O@@H+][C@@H]([C@H]([C@H-:23]O)O)O)O 10=20;20,21=21,22;22,23=23
25

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2; 6\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21]1([C@H:22]([C@@H]([O@@H+][C@@H]([C@H]1O)O)CO)[OH:23])O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([C@@H]([C@H]([O@H+][C@H]1CO)O)O)O.[OH-:23] 10=20;20,21=21,22;22,23=23
25

[H:20][C@@:21]1([C@@H:22]([C@H:23]([C@@H]([O@@H+][C@@H]1O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H-:23]O)[O@@H+][C@@H](/[C:21](=[CH:22]/O)/O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2; 8\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@@H:22]([C@H:23]([C@@H]([O@@H+][C@@H]1O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H-:23]O)[O@@H+][C@@H](/[C:21](=[CH:22]/O)/O)O)O 10=20;20,21=21,22;22,23=23
25

[H:20][O:21][C@@H:22]1[C@H:23]([C@@H]([O@@H+][C@@H]([C@H]1O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H-:23]O)[O@@H+][C@@H]([C@H]([C@@H:22]=[O:21])O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t16\t2; 8\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@H:22]1[C@H:23]([C@@H]([O@@H+][C@@H]([C@H]1O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H-:23]O)[O@@H+][C@@H]([C@H]([C@@H:22]=[O:21])O)O)O 10=20;20,21=21,22;22,23=23
25

$[H:20][C@:21]1([C@H:22]([C@@H:23]([C@H]([C@@H]([O@@H+]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H-:23]O)O)[O@@H+]/[C:21](=[CH:22]\O)/O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([C@H:22]([C@@H:23]([C@H]([C@@H]([O@@H+]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H-:23]O)O)[O@@H+]/[C:21](=[CH:22]\O)/O)O 10=20;20,21=21,22;22,23=23
25

$[H:20][C@:21]1([C@H]([C@@H]([O@@H+][C@@H:23]([C@H:22]1O)O)CO)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H](/[C:21](=[CH:22]\O)/O)O)[O@@H+][C@H-:23]O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([C@H]([C@@H]([O@@H+][C@@H:23]([C@H:22]1O)O)CO)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H](/[C:21](=[CH:22]\O)/O)O)[O@@H+][C@H-:23]O)O 10=20;20,21=21,22;22,23=23
25

C([C@H]1[C@@H]([C@H]([C@@H:20]([C@H]([O@H+]1)O)[OH:21])O)O)O.OS(=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@H:20]([C@H]([O@H+]1)O)[O:10]S(=O)(=O)O)O)O)O.[OH-:21]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-O C([C@H]1[C@@H]([C@H]([C@@H:20]([C@H]([O@H+]1)O)[OH:21])O)O)O.OS(=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@H:20]([C@H]([O@H+]1)O)[O:10]S(=O)(=O)O)O)O)O.[OH-:21] 10=20;20,21=21
25

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21]1([C@H:22]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)[OH:23])O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([O@H+][C@H]([C@@H]([C@H]1O)O)CO)O.[OH-:23] 10=20;20,21=21,22;22,23=23
25

[H:20][C@@:21]1([C@@H]([C@H]([C@@H]([O@@H+][C@@H]1O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@-:21]([C@H]([O@H+]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([O@@H+][C@@H]1O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@-:21]([C@H]([O@H+]1)O)O)O)O)O 10=20;20,21=21
25

[H:20][O:21][C@@H:22]1[C@H:23]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H-:23]O)O)O)[O@@H+][C@@H:22]=[O:21])O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t14\t2; 12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@@H:22]1[C@H:23]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H-:23]O)O)O)[O@@H+][C@@H:22]=[O:21])O 10=20;20,21=21,22;22,23=23
25

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t19\t2; 18\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][CH2:22][C@H:23]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH2:22]=[O:21].[C@H-:23]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O 10=20;20,21=21,22;22,23=23
25

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C[C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)[O:20][O:10]S(=O)(=O)O 10=20;20,21=21
25

C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.O[S:21](=[O:20])(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.O[S-:21]1(=O)[O:20][O:10]1

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tpi\t21\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > π^*_O=S C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.O[S:21](=[O:20])(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.O[S-:21]1(=O)[O:20][O:10]1 10=20;20,21=21
25

[H:20][O:21][C@@H]1[C@H]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)[O-:21])O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@@H]1[C@H]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)[O-:21])O)O)O)O 10=20;20,21=21
25

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t17\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@H]1[C@@H]([O@@H+][C@@H]([C@H]([C@@H]1O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)[O-:21])O 10=20;20,21=21
25

[H:20][CH:21]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:21]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:21]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O 10=20;20,21=21
25

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t18\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]1[C@H:10]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[CH2:11]O.OS(=O)(=O)[O-]>>[H][C@:10]1([C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)[H:20].[CH2+:11]O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:10][C@@:11]1([C@@H]([O@+:21]([C@@H]([C@H]([C@@H]1O)O)O)[H:20])CO)O.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@H]1[C@@+:11]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1([C@@H]([O@+:21]([C@@H]([C@H]([C@@H]1O)O)O)[H:20])CO)O.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@H]1[C@@+:11]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:20][O@@+:21]1[C@H]([C@@H:11]([C@H:10]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]([H:20])([C@@H]([C@@H](O)[O:21][C@@H](CO)[C@@H+:11]O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H:11]([C@H:10]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]([H:20])([C@@H]([C@@H](O)[O:21][C@@H](CO)[C@@H+:11]O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H:10]([C@@H]([C@H]1O)O)[OH:11])O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]1([C@H]([C@@H]([O:21][C@@H]([C@H]1O)O)CO)O)[H:20].[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H:10]([C@H:11]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@@H]([C@H]([C@H](CO)[O:21][C@H+:11]O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H:10]([C@H:11]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@@H]([C@H]([C@H](CO)[O:21][C@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1([C@@H]([C@H]([C@@H]([O@+:21]([C@@H]1O)[H:20])CO)O)O)O.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@+:11]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H:11]([C@H:10]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])(O)[O:21][C@@H](CO)[C@@H]([C@H]([C@@H+:11]O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H:11]([C@H:10]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])(O)[O:21][C@@H](CO)[C@@H]([C@H]([C@@H+:11]O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t14\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H:10]1[OH:11])O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]1([C@H]([C@@H]([C@H]([C@@H]([O:21]1)CO)O)O)O)[H:20].[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)[OH:10])O)O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@H]1[C@@H]([C@H]([C@@H]([O:21][C@@H]1O)CO)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)[OH:10])O)O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@H]1[C@@H]([C@H]([C@@H]([O:21][C@@H]1O)CO)O)O.OS(=O)(=O)[O-] 10=20;20,21=21
25

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)[OH:10])O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@@H]1[C@H]([C@@H]([O:21][C@@H]([C@H]1O)O)CO)O.OS(=O)(=O)[O-] 10=20;20,21=21
25

[H:20][O@@+:21]1[C@H]([C@@H:11]([C@H]([C@@H]([C@H]1O)O)O)[OH:10])CO.OS(=O)(=O)[O-]>>[H:20][OH:10].[C@H+:11]1[C@@H]([O:21][C@@H]([C@H]([C@@H]1O)O)O)CO.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H:11]([C@H]([C@@H]([C@H]1O)O)O)[OH:10])CO.OS(=O)(=O)[O-]>>[H:20][OH:10].[C@H+:11]1[C@@H]([O:21][C@@H]([C@H]([C@@H]1O)O)O)CO.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t18\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[CH2:11][OH:10].OS(=O)(=O)[O-]>>[H:20][OH:10].[CH2+:11][C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.[OH:12][S:11](=[O:10])(=O)[O-]>>[H:20][O:10][S:11](=[OH+:12])(=O)[O-].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t21\t2; 20\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > π_O=S > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.[OH:12][S:11](=[O:10])(=O)[O-]>>[H:20][O:10][S:11](=[OH+:12])(=O)[O-].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10,11=10,20;12=11;20,21=21
25

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.O[S:11](=O)(=O)[O-:10]>>[H:20][O-:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.O[S+:11](=O)=O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t21\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.O[S:11](=O)(=O)[O-:10]>>[H:20][O-:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.O[S+:11](=O)=O 10,11=10,20;20,21=21
25

[H:10][CH:11]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@+:21]1[H:20])O)O)O)O)O.OS(=O)(=O)[O-]>>[H:20][H:10].[CH+:11]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('28\tsigma\t18\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@@+:21]1[H:20])O)O)O)O)O.OS(=O)(=O)[O-]>>[H:20][H:10].[CH+:11]([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
25

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-]

C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.O[S:21](=O)(=O)[O-:20].OS(=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.O[S-:21](=O)=O.OS(=O)(=O)[O:10][O-:20]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:10031][O:10020][S:10021](=[O:10022])(=[O:10023])[O-:10003].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10021\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_O-S C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.O[S:21](=O)(=O)[O-:20].OS(=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.O[S-:21](=O)=O.OS(=O)(=O)[O:10][O-:20] 10=20;20,21=21
26

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.C([C@H]1[C@@H]([C@H]([C@@H]([C@H:11]([O@H+:10]1)O)O)O)O)O.OS(=O)(=O)[O-]>>[H][O@+:10]([H:20])[C@@H](CO)[C@@H]([C@H]([C@@H]([C@H+:11]O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-]

[H:10009][C@:10008]1([C@@:10006]([C@:10004]([O@+:10001]([C@:10012]([C@@:10010]1([H:10011])[O:10015][H:10025])([H:10013])[O:10014][H:10024])[H:10002])([H:10005])[C:10018]([H:10028])([H:10029])[O:10019][H:10030])([H:10007])[O:10017][H:10027])[O:10016][H:10026].[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10012\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.C([C@H]1[C@@H]([C@H]([C@@H]([C@H:11]([O@H+:10]1)O)O)O)O)O.OS(=O)(=O)[O-]>>[H][O@+:10]([H:20])[C@@H](CO)[C@@H]([C@H]([C@@H]([C@H+:11]O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
27

[H:10][O@@+:11]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O+2:11]1)O)O)O)O)O.OS(=O)(=O)[O-]

[H:10009][C@:10008]1([C@@:10006]([C@:10004]([O@+:10001]([C@:10012]([C@@:10010]1([H:10011])[O:10015][H:10025])([H:10013])[O:10014][H:10024])[H:10002])([H:10005])[C:10018]([H:10028])([H:10029])[O:10019][H:10030])([H:10007])[O:10017][H:10027])[O:10016][H:10026].[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O@H+]1)O)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@@+:11]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O:21]1)O)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@H]([O+2:11]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
27

C([C@H]1[C@@H]([C@H]([C@@H]([C@@H:21]([O@@H+:20]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H]([C@@H-:21]O)O)O)O)[O@@H+:20][O:10]S(=O)(=O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_O-C C([C@H]1[C@@H]([C@H]([C@@H]([C@@H:21]([O@@H+:20]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H]([C@@H-:21]O)O)O)O)[O@@H+:20][O:10]S(=O)(=O)O)O 10=20;20,21=21
28

C([C@H:20]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+:21]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H:20]([C@@H]([C@H]([C@@H]([C@@H]([OH:21])O)O)O)O)[O:10]S(=O)(=O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-O C([C@H:20]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+:21]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H:20]([C@@H]([C@H]([C@@H]([C@@H]([OH:21])O)O)O)O)[O:10]S(=O)(=O)O)O 10=20;20,21=21
28

$[H:20][C@@:21]1([C@@H:22]([O@H+:23][C@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[CH:22]=[C:21](\[C@H]([C@@H]([C@@H]([OH:23])O)O)O)/O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@@H:22]([O@H+:23][C@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[CH:22]=[C:21](\[C@H]([C@@H]([C@@H]([OH:23])O)O)O)/O)O 10=20;20,21=21,22;22,23=23
28

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tsigma\t18\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21]([C@H:22]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+:23]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[C@@H:22](=[CH:21]O)[C@@H]([C@H]([C@@H]([C@@H]([OH:23])O)O)O)O 10=20;20,21=21,22;22,23=23
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1([C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H-:21].C([C@@:20]1([C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)[O:10]S(=O)(=O)O)O 10=20;20,21=21
28

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '28\tsigma\t18\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]([C@H:22]1[C@@H:23]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[C@H-:23]([C@H]([C@@H]([C@H](O)[O@@H+][C@@H:22]=[CH:21]O)O)O)O 10=20;20,21=21,22;22,23=23
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C [CH2:21]([C@H:20]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[CH2-:21]O.[C@@H]1([C@@H]([C@@H]([O@@H+][C@@H:20]([C@@H]1O)[O:10]S(=O)(=O)O)O)O)O 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@-:21]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O 10=20;20,21=21
28

[H:23][C@@:22]1([C@@H]([O@H+][C@H]([C@H]([C@@H]1O)O)O)CO)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@:22](=[O:21])[C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t17\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][C@@:22]1([C@@H]([O@H+][C@H]([C@H]([C@@H]1O)O)O)CO)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@:22](=[O:21])[C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O 10=20;20,21=21,22;22,23=23
28

C([C@H]1[C@@H:20]([C@H:21]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H:20](O)[O:10]S(=O)(=O)O)[O@H+][C@H]([C@H]([C@H-:21]O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C C([C@H]1[C@@H:20]([C@H:21]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H:20](O)[O:10]S(=O)(=O)O)[O@H+][C@H]([C@H]([C@H-:21]O)O)O)O 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2; 6\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@@H:22]([C@H:23]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[C:21](=[CH:22]/O)/[O@H+][C@H]([C@H]([C@H-:23]O)O)O)O 10=20;20,21=21,22;22,23=23
28

[H:23][C@:22]1([C@H]([C@@H]([O@H+][C@H]([C@@:21]1([H:20])O)O)CO)O)O.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C:22](=[C:21]([C@@H]([O@@H+]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2; 8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][C@:22]1([C@H]([C@@H]([O@H+][C@H]([C@@:21]1([H:20])O)O)CO)O)O.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C:22](=[C:21]([C@@H]([O@@H+]1)O)O)O)O)O 10=20;20,21=21,22;22,23=23
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C C([C@H]1[C@@H]([C@H]([C@@H:20]([C@@H:21]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H:20](O)[O:10]S(=O)(=O)O)O)O)[O@H+][C@@H-:21]O)O 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-O C([C@H]1[C@@H]([C@H]([C@@H:20]([C@@H]([O@@H+]1)O)[OH:21])O)O)O.OS(=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@H:20]([C@@H]([O@@H+]1)O)[O:10]S(=O)(=O)O)O)O)O.[OH-:21] 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@H:22]([C@@H]([C@H]([C@@H]([O@H+]1)CO)O)O)[OH:23])O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([O@@H+][C@H]([C@@H]([C@H]1O)O)CO)O.[OH-:23] 10=20;20,21=21,22;22,23=23
28

C([C@H]1[C@@H]([C@H]([C@@H:21]([C@@H:20]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H-:21]O)O)O)[O@H+][C@@H:20](O)[O:10]S(=O)(=O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C C([C@H]1[C@@H]([C@H]([C@@H:21]([C@@H:20]([O@@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H-:21]O)O)O)[O@H+][C@@H:20](O)[O:10]S(=O)(=O)O)O 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t14\t2; 12\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]1[C@H:23]([C@@H]([C@H]([C@@H]([O@H+]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H-:23]O)O)O)[O@H+][C@H:22]=[O:21])O 10=20;20,21=21,22;22,23=23
28

[H:21][C@@:20]1([C@H]([C@@H]([C@H]([C@@H]([O@H+]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@@H]([C@H]([C@@H]([C@:20]([O@@H+]1)(O)[O:10]S(=O)(=O)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1([C@H]([C@@H]([C@H]([C@@H]([O@H+]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@@H]([C@H]([C@@H]([C@:20]([O@@H+]1)(O)[O:10]S(=O)(=O)O)O)O)O)O 10=20;20,21=21
28

[H:20][O:21][C@H:22]1[C@H]([C@@H]([C@H]([C@@H]([O@H+:23]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H]([C@H:22]=[O:21])O)O)O)[OH:23])O

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t14\t2; 12\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O:21][C@H:22]1[C@H]([C@@H]([C@H]([C@@H]([O@H+:23]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H]([C@H:22]=[O:21])O)O)O)[OH:23])O 10=20;20,21=21,22;22,23=23
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([O@H+][C@H:22]1[OH:23])CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([C@@H]([C@H]([C@@H]([O@H+]1)CO)O)O)O.[OH-:23] 10=20;20,21=21,22;22,23=23
28

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 12\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H:22]1[OH:23])O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[O+:21][C@H]([C@@H]([C@H]([C@@H]1O)O)O)CO.[OH-:23] 10=20;20,21=21,22;22,23=23
28

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t19\t2; 18\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][CH:22]([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.[CH:22](=[O:21])[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O 10=20;20,21=21,22;22,23=23
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_S-O C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O.[OH:21][S:20](=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O.[OH-:21].O=[S:20](=O)=[O:10] 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tpi\t21\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > π^*_O=S C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O.O[S:21](=[O:20])(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)O.O[S-:21]1(=O)[O:20][O:10]1 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@H+]1)O)O)O)O)[O-:21] 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][C@@:10]1([C@@H]([C@H]([C@@H]([C@@H]([O@+:21]1[H:20])O)O)O)O)CO.OS(=O)(=O)[O-]>>[H+:11].[H:20][C@@:10]1([C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)CO.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]1[C@H:10]([C@@H:11]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])(CO)[O:21][C@H]([C@H]([C@@H]([C@@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t18\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]1[C@H:10]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)[CH2:11]O.OS(=O)(=O)[O-]>>[H][C@:10]1([C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)[H:20].[CH2+:11]O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]1[C@H:11]([C@@H:10]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@H]([C@@H]([C@H](O)[O:21][C@H+:11]CO)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H:10]([C@@H]([C@@H]1O)O)[OH:11])O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]1([C@H]([C@@H]([O:21][C@H]([C@H]1O)O)CO)O)[H:20].[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H:10]([C@@H:11]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@@H]([C@H]([C@H](CO)[O:21][C@@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t14\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H:10]1[OH:11])O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]1([C@H]([C@@H]([C@H]([C@@H]([O:21]1)CO)O)O)O)[H:20].[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:10][C@@:11]1([C@H]([C@@H]([C@H]([C@@H]([O@@+:21]1[H:20])CO)O)O)O)O.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@H]([C@@+:11]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1([C@H]([C@@H]([C@H]([C@@H]([O@@+:21]1[H:20])CO)O)O)O)O.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@H]([C@@+:11]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)[OH:10])O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@@H]1[C@H]([C@@H]([O:21][C@H]([C@H]1O)O)CO)O.OS(=O)(=O)[O-] 10=20;20,21=21
28

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t19\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)[CH2:10][OH:11].OS(=O)(=O)[O-]>>[H:20][CH2:10][C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O.[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)C[OH:10].OS(=O)(=O)[O-]>>[H:20][OH+:10]C[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)C[OH:10].OS(=O)(=O)[O-]>>[H:20][OH+:10]C[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O.OS(=O)(=O)[O-] 10=20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t21\t2; 20\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > π_O=S > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.[OH:12][S:11](=[O:10])(=O)[O-]>>[H:20][O:10][S:11](=[OH+:12])(=O)[O-].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10,11=10,20;12=11;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('21\tpi\t22\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
π_S=O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.O[S:10](=[O:11])(=O)[O-]>>[H:20][S:10](=O)(O)([O-])[O+:11].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('22\tpi\t21\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
π_O=S > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.O[S:11](=[O:10])(=O)[O-]>>[H:20][O:10][S+:11](=O)(O)[O-].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsigma\t21\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.O[S:11](=O)(=O)[O-:10]>>[H:20][O-:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.O[S+:11](=O)=O 10,11=10,20;20,21=21
28

[H:10][O:11][C@@H]1[C@H]([C@@H]([O@@+:21]([C@H]([C@H]1O)O)[H:20])CO)O.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)[O+:11])O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('26\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11][C@@H]1[C@H]([C@@H]([O@@+:21]([C@H]([C@H]1O)O)[H:20])CO)O.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)[O+:11])O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t19\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]C[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@+:21]1[H:20])O)O)O)O.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)[O+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
28

[H:10][O:11]S(=O)(=O)[O-].[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO>>[H:20][H:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.[O-]S(=O)(=O)[O+:11]

[H:9][C@:8]1([C@@:6]([C@:4]([O@@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('31\tsigma\t20\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]S(=O)(=O)[O-].[H:20][O@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO>>[H:20][H:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.[O-]S(=O)(=O)[O+:11] 10,11=10,20;20,21=21
28

$[H:20][C@@:21]1([C@H]([C@@H]([C@H]([C@@H:23]([O@@H+:22]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H]/[O+:22]=[C:21](/[C@H]([C@@H]([C@H]([C@H-:23]CO)O)O)O)\O.[H:20][O:10]S(=O)(=O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 1\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][C@@:21]1([C@H]([C@@H]([C@H]([C@@H:23]([O@@H+:22]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H]/[O+:22]=[C:21](/[C@H]([C@@H]([C@H]([C@H-:23]CO)O)O)O)\O.[H:20][O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
31

$[H:20][C@@:21]1([C@@H:22]([O@@H+:23][C@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[CH:22]=[C:21](\[C@H]([C@@H]([C@@H]([OH:23])O)O)O)/O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@@H:22]([O@@H+:23][C@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[CH:22]=[C:21](\[C@H]([C@@H]([C@@H]([OH:23])O)O)O)/O)O 10=20;20,21=21,22;22,23=23
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1([C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H-:21].C([C@@:20]1([C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)[O:10]S(=O)(=O)O)O 10=20;20,21=21
31

$[H:20][O@@+:21]1[C@H:22]([C@@H:23]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[CH:22]=[O+:21]\[C@H]([C@H]([C@@H]([C@@H-:23]O)O)O)O)O$
[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O@@+:21]1[C@H:22]([C@@H:23]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C(/[CH:22]=[O+:21]\[C@H]([C@H]([C@@H]([C@@H-:23]O)O)O)O)O 10=20;20,21=21,22;22,23=23
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@-:21]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20]1([C@@H]([O@@H+][C@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@:20]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)(O)[O:10]S(=O)(=O)O)O 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t17\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][C@@:22]1([C@@H]([O@@H+][C@H]([C@H]([C@@H]1O)O)O)CO)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@:22](=[O:21])[C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O 10=20;20,21=21,22;22,23=23
31

[H:20][C@@:21]1([C@@H]([O@@H+][C@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@-:21]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1([C@@H]([O@@H+][C@H]([C@H]([C@@H]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@-:21]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@@H]([O@@H+][C@H]([C@H:23]([C@@H:22]1O)O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H](/[C:21](=[CH:22]/O)/O)[O@@H+][C@H]([C@@H-:23]O)O)O 10=20;20,21=21,22;22,23=23
31

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

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t6\t2; 8\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@@H]([O@@H+][C@H]([C@H]([C@@H:22]1[OH:23])O)O)CO)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([C@@H]([O@@H+][C@H]([C@H]1O)O)CO)O.[OH-:23] 10=20;20,21=21,22;22,23=23
31

[H:20][C@@:21]1([C@H:22]([C@@H:23]([C@H]([C@@H]([O@@H+]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H-:23]O)O)[O@@H+]/[C:21](=[CH:22]/O)/O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1([C@H:22]([C@@H:23]([C@H]([C@@H]([O@@H+]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H-:23]O)O)[O@@H+]/[C:21](=[CH:22]/O)/O)O 10=20;20,21=21,22;22,23=23
31

[H:23][C@@:22]1([C@@H]([C@H]([C@@H]([O@@H+][C@@:21]1([H:20])O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C:22](=[C:21]([O@H+]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][C@@:22]1([C@@H]([C@H]([C@@H]([O@@H+][C@@:21]1([H:20])O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C:22](=[C:21]([O@H+]1)O)O)O)O)O 10=20;20,21=21,22;22,23=23
31

[H:23][C@@:22]1([C@@H]([C@H]([C@@H]([O@@H+][C@H]1O)CO)O)O)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@:22](=[O:21])[C@@H]([O@H+]1)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '25\tsigma\t15\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][C@@:22]1([C@@H]([C@H]([C@@H]([O@@H+][C@H]1O)CO)O)O)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@:22](=[O:21])[C@@H]([O@H+]1)O)O)O)O 10=20;20,21=21,22;22,23=23
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2; 10\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@H:22]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)[OH:23])O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([O@H+][C@H]([C@@H]([C@H]1O)O)CO)O.[OH-:23] 10=20;20,21=21,22;22,23=23
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([O@@H+][C@H]1O)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@-:21]([C@@H]([O@H+]1)O)O)O)O)O 10=20;20,21=21
31

[H:23][C@@:22]1([C@H]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@:22](=[O:21])[O@H+]1)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t14\t2; 12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][C@@:22]1([C@H]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@:22](=[O:21])[O@H+]1)O)O)O)O 10=20;20,21=21,22;22,23=23
31

C([C@H]1[C@@H]([C@H]([C@@H]([C@@H:20]([O@H+:21]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H]([C@@H:20](O)[O:10]S(=O)(=O)O)O)O)O)[OH:21])O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-O C([C@H]1[C@@H]([C@H]([C@@H]([C@@H:20]([O@H+:21]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>C([C@@H]([C@@H]([C@H]([C@@H]([C@@H:20](O)[O:10]S(=O)(=O)O)O)O)O)[OH:21])O 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t14\t2; 12\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O:21][C@H:22]1[C@H]([C@@H]([C@H]([C@@H]([O@@H+:23]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@@H]([C@@H]([C@H]([C@@H]([C@H:22]=[O:21])O)O)O)[OH:23])O 10=20;20,21=21,22;22,23=23
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2; 12\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21]1([C@@H]([C@H]([C@@H]([O@@H+][C@H:22]1[OH:23])CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[C:21]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O.[OH-:23] 10=20;20,21=21,22;22,23=23
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 12\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H:22]1[OH:23])O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]1=[O+:21][C@H]([C@@H]([C@H]([C@@H]1O)O)O)CO.[OH-:23] 10=20;20,21=21,22;22,23=23
31

[H:20][C@@:21]1([C@H]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@-:21]([O@H+]1)O)O)O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21]1([C@H]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@-:21]([O@H+]1)O)O)O)O)O 10=20;20,21=21
31

C([C@H]1[C@@H]([C@H:21]([C@@H]([C@@H]([O@H+]1)O)O)[OH:20])O)O.OS(=O)(=O)[O-:10]>>[C@@H-:21]1[C@H]([C@@H]([O@@H+][C@H]([C@H]1O)O)CO)O.[OH:20][O:10]S(=O)(=O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_O-C C([C@H]1[C@@H]([C@H:21]([C@@H]([C@@H]([O@H+]1)O)O)[OH:20])O)O.OS(=O)(=O)[O-:10]>>[C@@H-:21]1[C@H]([C@@H]([O@@H+][C@H]([C@H]1O)O)CO)O.[OH:20][O:10]S(=O)(=O)O 10=20;20,21=21
31

[CH2:20]([C@H:21]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[C@H-:21]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O.[CH2:20](O)[O:10]S(=O)(=O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_C-C [CH2:20]([C@H:21]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[C@H-:21]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O.[CH2:20](O)[O:10]S(=O)(=O)O 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t19\t2; 18\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][CH:22]([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)[O:21][H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.[CH:22](=[O:21])[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O 10=20;20,21=21,22;22,23=23
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H-:21].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)[O:20][O:10]S(=O)(=O)O 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '24\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@H]1[C@H]([C@@H]([C@H]([C@@H]([O@@H+]1)CO)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)[O-:21])O)O)O)O 10=20;20,21=21
31

[H:20][O:21][C@H]1[C@@H]([C@H]([C@@H]([O@@H+][C@H]1O)CO)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)[O-:21])O)O)O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '25\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@H]1[C@@H]([C@H]([C@@H]([O@@H+][C@H]1O)CO)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)[O-:21])O)O)O 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '30\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)[O-:21] 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]1[C@H:10]([C@@H:11]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])(CO)[O:21][C@H]([C@H]([C@@H]([C@@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H:10]([C@H:11]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@H](CO)[O:21][C@H]([C@H]([C@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t17\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H:10]([C@H]([C@@H]([C@@H]1O)O)O)[OH:11])CO.OS(=O)(=O)[O-]>>[H][C@:10]1([C@@H]([O:21][C@H]([C@H]([C@@H]1O)O)O)CO)[H:20].[OH+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11]1([C@@H]([O@+:21]([C@H]([C@H]([C@@H]1O)O)O)[H:20])CO)O.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@H]1[C@@+:11]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H:10]([C@@H:11]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@@:10]([H:20])([C@H]([C@H](CO)[O:21][C@H]([C@@H+:11]O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
31

[H:20][O@@+:21]1[C@H]([C@@H]([C@H:11]([C@@H:10]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@H](O)[O:21][C@@H](CO)[C@@H]([C@H+:11]O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H:11]([C@@H:10]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C@H](O)[O:21][C@@H](CO)[C@@H]([C@H+:11]O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
31

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1[OH:10])O)O)O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@H]1[C@H]([C@@H]([C@H]([C@@H]([O:21]1)CO)O)O)O.OS(=O)(=O)[O-]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1[OH:10])O)O)O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@H]1[C@H]([C@@H]([C@H]([C@@H]([O:21]1)CO)O)O)O.OS(=O)(=O)[O-] 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)[OH:10])O)CO.OS(=O)(=O)[O-]>>[H:20][OH+:10][C@@H]1[C@H]([C@@H]([O:21][C@H]([C@H]1O)O)CO)O.OS(=O)(=O)[O-] 10=20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H:11]([C@H]([C@@H]([C@@H]1O)O)O)[OH:10])CO.OS(=O)(=O)[O-]>>[H:20][OH:10].[C@H+:11]1[C@@H]([O:21][C@H]([C@H]([C@@H]1O)O)O)CO.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
31

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.[OH:10][S:11](=O)(=O)[O-]>>[H:20][OH:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.[O-][S+:11](=O)=O

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('20\tsigma\t21\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-S > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.[OH:10][S:11](=O)(=O)[O-]>>[H:20][OH:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.[O-][S+:11](=O)=O 10,11=10,20;20,21=21
31

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.O[S:10](=O)(=O)[O-:11]>>[H:20][S:10](=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.[O:11]

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('21\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_S-O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.O[S:10](=O)(=O)[O-:11]>>[H:20][S:10](=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.[O:11] 10,11=10,20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('30\tsigma\t19\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]C[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@@+:21]1[H:20])O)O)O)O.OS(=O)(=O)[O-]>>[H:20][H:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)[O+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('31\tsigma\t20\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]S(=O)(=O)[O-].[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO>>[H:20][H:10].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.[O-]S(=O)(=O)[O+:11] 10,11=10,20;20,21=21
31

[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:10031][O:10020][S:10021](=[O:10022])(=[O:10023])[O-:10003].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10021\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_O-S C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O.O[S:21](=O)(=O)[O-:20].OS(=O)(=O)[O-:10]>>C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O.O[S-:21](=O)=O.OS(=O)(=O)[O:10][O-:20] 10=20;20,21=21
32

[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.C([C@H:11]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+:10]1)O)O)O)O)O.OS(=O)(=O)[O-]>>[H][O@+:10]([H:20])[C@H]([C@H]([C@@H]([C@H]([C@H+:11]CO)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-]

[H:10009][C@:10008]1([C@@:10006]([C@:10004]([O@+:10001]([C@@:10012]([C@@:10010]1([H:10011])[O:10015][H:10025])([H:10013])[O:10014][H:10024])[H:10002])([H:10005])[C:10018]([H:10028])([H:10029])[O:10019][H:10030])([H:10007])[O:10017][H:10027])[O:10016][H:10026].[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.C([C@H:11]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+:10]1)O)O)O)O)O.OS(=O)(=O)[O-]>>[H][O@+:10]([H:20])[C@H]([C@H]([C@@H]([C@H]([C@H+:11]CO)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
33

[H:10009][C@:10008]1([C@@:10006]([C@:10004]([O@+:10001]([C@@:10012]([C@@:10010]1([H:10011])[O:10015][H:10025])([H:10013])[O:10014][H:10024])[H:10002])([H:10005])[C:10018]([H:10028])([H:10029])[O:10019][H:10030])([H:10007])[O:10017][H:10027])[O:10016][H:10026].[H:9][C@:8]1([C@@:6]([C@:4]([O@+:1]([C@@:12]([C@@:10]1([H:11])[O:15][H:25])([H:13])[O:14][H:24])[H:2])([H:5])[C:18]([H:28])([H:29])[O:19][H:30])([H:7])[O:17][H:27])[O:16][H:26].[H:31][O:20][S:21](=[O:22])(=[O:23])[O-:3]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O@H+]1)O)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O@@+:11]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.[H:20][O@@+:21]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)O)CO.OS(=O)(=O)[O-]>>[H:10][H:20].C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O:21]1)O)O)O)O)O.C([C@H]1[C@@H]([C@H]([C@@H]([C@@H]([O+2:11]1)O)O)O)O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
33

C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21]

[H:20][C:21]1=C[C:11]2=[CH:10]C=CC=C2[CH:23]=[CH:22]1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=[C:21]=[CH:22][CH-:23]2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '20\tsigma\t12\t2; 3\tpi\t4\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C:11]2=[CH:10]C=CC=C2[CH:23]=[CH:22]1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=[C:21]=[CH:22][CH-:23]2.BrBr 10,11=10,20;20,21=21,22;22,23=23
34

[H:23][C:22]1=CC2=CC=C[CH:10]=[C:11]2[CH:20]=[CH:21]1.BrBr>>[H-:23].C1=C[CH:10]2[CH:20]3[C+:11]2C(=C1)C=[C:22]=[CH:21]3.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '11\tpi\t12\t2; 3\tsigma\t13\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC2=CC=C[CH:10]=[C:11]2[CH:20]=[CH:21]1.BrBr>>[H-:23].C1=C[CH:10]2[CH:20]3[C+:11]2C(=C1)C=[C:22]=[CH:21]3.BrBr 10,11=10,20;20,21=21,22;22,23=23
34

C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21][C:22]2=[CH:23]1.BrBr>>[CH-:23]1C=C[CH:10]2[CH:20]3C=C[C+:11]2[C:22]1=[CH:21]3.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '3\tpi\t4\t2; 7\tpi\t8\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > π^*_C=C C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21][C:22]2=[CH:23]1.BrBr>>[CH-:23]1C=C[CH:10]2[CH:20]3C=C[C+:11]2[C:22]1=[CH:21]3.BrBr 10,11=10,20;20,21=21,22;22,23=23
34

[CH:21]1=[CH:20][CH:10]=[C:11]2C=CC=C[C:23]2=[CH:22]1.BrBr>>[CH:21]1=[CH:22][C-:23]2C=CC=C[C+:11]2[CH:10]=[CH:20]1.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10\tpi\t9\t2; 8\tpi\t7\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > π^*_C=C [CH:21]1=[CH:20][CH:10]=[C:11]2C=CC=C[C:23]2=[CH:22]1.BrBr>>[CH:21]1=[CH:22][C-:23]2C=CC=C[C+:11]2[CH:10]=[CH:20]1.BrBr 10,11=10,20;20,21=21,22;22,23=23
34

[H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C:11]2=[CH:10]1.BrBr>>[H:20][CH:10]([C:21]#[CH:22])[C+:11]1C=CC=CC1=[CH-:23].BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '17\tsigma\t10\t2; 9\tsigma\t8\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C:11]2=[CH:10]1.BrBr>>[H:20][CH:10]([C:21]#[CH:22])[C+:11]1C=CC=CC1=[CH-:23].BrBr 10,11=10,20;20,21=21,22;22,23=23
34

[CH:22]1=[CH:23][CH:10]=[C:11]2C=CC=C[C:20]2=[CH:21]1.BrBr>>[CH-:23]1[CH:22]=[CH:21][C:20]23[CH:10]1[C+:11]2C=CC=C3.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '7\tpi\t8\t2; 9\tpi\t10\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > π^*_C=C [CH:22]1=[CH:23][CH:10]=[C:11]2C=CC=C[C:20]2=[CH:21]1.BrBr>>[CH-:23]1[CH:22]=[CH:21][C:20]23[CH:10]1[C+:11]2C=CC=C3.BrBr 10,11=10,20;20,21=21,22;22,23=23
34

[H:21][C:20]1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H-:21].C1=CC2=C[C:20]3=C[CH:10]3[C+:11]2C=C1.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '9\tsigma\t16\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H-:21].C1=CC2=C[C:20]3=C[CH:10]3[C+:11]2C=C1.BrBr 10,11=10,20;20,21=21
34

[H:21][C:20]1=CC=C2C=CC=C[C:11]2=[CH:10]1.BrBr>>[H-:21].C1=CC2=CC=[C:20]=[CH:10][C+:11]2C=C1.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10\tsigma\t17\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=CC=C2C=CC=C[C:11]2=[CH:10]1.BrBr>>[H-:21].C1=CC2=CC=[C:20]=[CH:10][C+:11]2C=C1.BrBr 10,11=10,20;20,21=21
34

[H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2[CH:23]=[CH:22]1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1[CH-:23][CH:22]=[C:21]=C2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '13\tsigma\t3\t2; 12\tpi\t11\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2[CH:23]=[CH:22]1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1[CH-:23][CH:22]=[C:21]=C2.BrBr 10,11=10,20;20,21=21,22;22,23=23
34

[H:20][C:21]1=CC=C2C=CC=C[C:11]2=[CH:10]1.BrBr>>[H:20][CH:10]1[C-:21]=CC=C2[C+:11]1C=CC=C2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '17\tsigma\t10\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][C:21]1=CC=C2C=CC=C[C:11]2=[CH:10]1.BrBr>>[H:20][CH:10]1[C-:21]=CC=C2[C+:11]1C=CC=C2.BrBr 10,11=10,20;20,21=21
34

C1=CC=C2C=C[CH:10]=[CH:11]C2=C1.[Br:20][Br:21]>>C1=CC=C2[CH+:11][CH:10](C=CC2=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('3\tpi\t4\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_Br-Br C1=CC=C2C=C[CH:10]=[CH:11]C2=C1.[Br:20][Br:21]>>C1=CC=C2[CH+:11][CH:10](C=CC2=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
34

[H:11][C:10]1=CC2=CC=CC=C2C=C1.[Br:20][Br:21]>>[H+:11].C1=CC=C2C=[C:10](C=CC2=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('3\tsigma\t13\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_Br-Br [H:11][C:10]1=CC2=CC=CC=C2C=C1.[Br:20][Br:21]>>[H+:11].C1=CC=C2C=[C:10](C=CC2=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
34

[H:13][C:12]1=CC2=CC=CC=C2[CH:10]=[CH:11]1.[Br:20][Br:21]>>[H+:13].C1=CC=C2[CH:10]([CH:11]=[C:12]=CC2=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('11\tpi\t12\t2; 3\tsigma\t13\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > σ^*_Br-Br [H:13][C:12]1=CC2=CC=CC=C2[CH:10]=[CH:11]1.[Br:20][Br:21]>>[H+:13].C1=CC=C2[CH:10]([CH:11]=[C:12]=CC2=C1)[Br:20].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
34

C1=CC=C2C=C[CH:13]=[CH:12][C:11]2=[CH:10]1.[Br:20][Br:21]>>C1=C[CH:10]([C:11]2=[CH:12][CH+:13]C=CC2=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('8\tpi\t7\t2; 4\tpi\t3\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > σ^*_Br-Br C1=CC=C2C=C[CH:13]=[CH:12][C:11]2=[CH:10]1.[Br:20][Br:21]>>C1=C[CH:10]([C:11]2=[CH:12][CH+:13]C=CC2=C1)[Br:20].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
34

C1=CC=C2C=CC=[CH:10][C:11]2=C1.[Br:20][Br:21]>>C1=CC=C([C+:11]=C1)C=CC=[CH:10][Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('4\tsigma\t7\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_Br-Br C1=CC=C2C=CC=[CH:10][C:11]2=C1.[Br:20][Br:21]>>C1=CC=C([C+:11]=C1)C=CC=[CH:10][Br:20].[Br-:21] 10,11=10,20;20,21=21
34

C1=C[CH:10]=[C:11]2C=CC=C[C:12]2=[CH:13]1.[Br:20][Br:21]>>C1=C[C:12]2=[C:11](C=C1)[CH:10](C=C[CH+:13]2)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2; 7\tpi\t8\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=C[C:12]2=[CH:13]1.[Br:20][Br:21]>>C1=C[C:12]2=[C:11](C=C1)[CH:10](C=C[CH+:13]2)[Br:20].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
34

[CH:11]1=CC=C2C=CC=CC2=[CH:10]1.[Br:20][Br:21]>>[CH+:11]=CC=C1C=CC=CC1=[CH:10][Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('8\tsigma\t9\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_Br-Br [CH:11]1=CC=C2C=CC=CC2=[CH:10]1.[Br:20][Br:21]>>[CH+:11]=CC=C1C=CC=CC1=[CH:10][Br:20].[Br-:21] 10,11=10,20;20,21=21
34

[H:11][C:10]1=C2C=CC=CC2=CC=C1.[Br:20][Br:21]>>[H+:11].C1=CC2=CC=C[C:10](=C2C=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('8\tsigma\t15\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_Br-Br [H:11][C:10]1=C2C=CC=CC2=CC=C1.[Br:20][Br:21]>>[H+:11].C1=CC2=CC=C[C:10](=C2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
34

[CH:10]1=[CH:11]C=C2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=C[CH+:11][CH:10](C=C2C=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('9\tpi\t10\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_Br-Br [CH:10]1=[CH:11]C=C2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=C[CH+:11][CH:10](C=C2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
34

[H:10][C:11]1=CC=CC2=CC=CC=C12.[Br:20][Br:21]>>[H:10][Br:20].C1=CC=C2[C+:11]=CC=CC2=C1.[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('14\tsigma\t4\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_Br-Br [H:10][C:11]1=CC=CC2=CC=CC=C12.[Br:20][Br:21]>>[H:10][Br:20].C1=CC=C2[C+:11]=CC=CC2=C1.[Br-:21] 10,11=10,20;20,21=21
34

[H:10][C:11]1=CC=C2C=CC=CC2=C1.[Br:20][Br:21]>>[H:10][Br:20].C1=CC2=CC=[C+:11]C=C2C=C1.[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('16\tsigma\t9\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_Br-Br [H:10][C:11]1=CC=C2C=CC=CC2=C1.[Br:20][Br:21]>>[H:10][Br:20].C1=CC2=CC=[C+:11]C=C2C=C1.[Br-:21] 10,11=10,20;20,21=21
34

C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21]

[CH:20]1=[CH:21][CH:22]=[C:23]2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>C1=C[C-:23]2[CH:22]=[CH:21][CH:20](C=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10009\tpi\t10010\t2; 10002\tpi\t10001\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > π^*_C=C [CH:20]1=[CH:21][CH:22]=[C:23]2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>C1=C[C-:23]2[CH:22]=[CH:21][CH:20](C=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.BrBr 10,11=10,20;20,21=21,22;22,23=23
35

[H:20][C:21]1=CC=C2C=CC=C[C:23]2=[CH:22]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=C[C-:23]2[CH:22]=[C:21]=CC=C2C=C1.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10017\tsigma\t10010\t2; 10002\tpi\t10001\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C2C=CC=C[C:23]2=[CH:22]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=C[C-:23]2[CH:22]=[C:21]=CC=C2C=C1.BrBr 10,11=10,20;20,21=21,22;22,23=23
35

[H:23][C:22]1=C2C=CC=CC2=C[CH:20]=[CH:21]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H-:23].C1=CC2=C[CH:20]([CH:21]=[C:22]=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10009\tpi\t10010\t2; 10002\tsigma\t10018\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=C2C=CC=CC2=C[CH:20]=[CH:21]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H-:23].C1=CC2=C[CH:20]([CH:21]=[C:22]=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.BrBr 10,11=10,20;20,21=21,22;22,23=23
35

C1=CC=[C:20]2[CH:21]=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[CH-:21]=CC=CC1=CC=CC=[C:20]1[CH:10]2C=CC=C3[C+:11]2C=CC=C3.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10001\tsigma\t10011\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-C C1=CC=[C:20]2[CH:21]=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[CH-:21]=CC=CC1=CC=CC=[C:20]1[CH:10]2C=CC=C3[C+:11]2C=CC=C3.BrBr 10,11=10,20;20,21=21
35

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br

[H:20][C@:21]1(C=CC=C2[C+]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@-:21]([C+]2C=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C [H:20][C@:21]1(C=CC=C2[C+]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@-:21]([C+]2C=C1)Br 10=20;20,21=21
37

[H:20][C:21]1=CC=C2C=CC=C[C+]2[C@:22]1([H:23])Br.[Br-:10]>>[H-:23].[H:20][Br:10].C1=CC2=CC=[C:21]=[C@:22]([C+]2C=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '14\tsigma\t5\t2; 2\tsigma\t3\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CC=C2C=CC=C[C+]2[C@:22]1([H:23])Br.[Br-:10]>>[H-:23].[H:20][Br:10].C1=CC2=CC=[C:21]=[C@:22]([C+]2C=C1)Br 10=20;20,21=21,22;22,23=23
37

[H:20][C:21]1=CC=C2C=CC=C[C+:23]2[C@@H:22]1Br.[Br-:10]>>[H:20][Br:10].C1=C[C:23]C(=CC=[C:21]=[C@@H:22]Br)C=C1

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '14\tsigma\t5\t2; 2\tsigma\t1\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=C2C=CC=C[C+:23]2[C@@H:22]1Br.[Br-:10]>>[H:20][Br:10].C1=C[C:23]C(=CC=[C:21]=[C@@H:22]Br)C=C1 10=20;20,21=21,22;22,23=23
37

[H:20][C@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].[CH-:23]1C=C2C=CC=C[C+]2[C@@:21](=[CH:22]1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 5\tpi\t6\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > π^*_C=C [H:20][C@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].[CH-:23]1C=C2C=CC=C[C+]2[C@@:21](=[CH:22]1)Br 10=20;20,21=21,22;22,23=23
37

C1=C[C:20]2=[CH:21][CH:22]=[CH:23][C@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:23]1[CH:22]=[CH:21][C:20]2(C=CC=C[C+]2[C@@H]1Br)[Br:10]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tpi\t4\t2; 6\tpi\t5\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C > π^*_C=C C1=C[C:20]2=[CH:21][CH:22]=[CH:23][C@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:23]1[CH:22]=[CH:21][C:20]2(C=CC=C[C+]2[C@@H]1Br)[Br:10] 10=20;20,21=21,22;22,23=23
37

[H:23][C:22]1=C[C@H]([C+]2C=CC=CC2=[C:21]1[H:20])Br.[Br-:10]>>[H-:23].[H:20][Br:10].C1=CC2=[C:21]=[C:22]=C[C@H]([C+]2C=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t4\t2; 6\tsigma\t15\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > σ^*_C-H [H:23][C:22]1=C[C@H]([C+]2C=CC=CC2=[C:21]1[H:20])Br.[Br-:10]>>[H-:23].[H:20][Br:10].C1=CC2=[C:21]=[C:22]=C[C@H]([C+]2C=C1)Br 10=20;20,21=21,22;22,23=23
37

C1=C[C:21]2=[CH:20]C=C[C@H]([C+]2C=C1)Br.[Br-:10]>>C1=C[C-:21]2[CH:20](C=C[C@H]([C+]2C=C1)Br)[Br:10]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C C1=C[C:21]2=[CH:20]C=C[C@H]([C+]2C=C1)Br.[Br-:10]>>C1=C[C-:21]2[CH:20](C=C[C@H]([C+]2C=C1)Br)[Br:10] 10=20;20,21=21
37

C1=C[C:20]2=CC=C[C@H]([C+:21]2C=C1)Br.[Br-:10]>>C1=C[C:21][C@@H](C=CC=[C:20](C=C1)[Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tsigma\t1\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_C-C C1=C[C:20]2=CC=C[C@H]([C+:21]2C=C1)Br.[Br-:10]>>C1=C[C:21][C@@H](C=CC=[C:20](C=C1)[Br:10])Br 10=20;20,21=21
37

C1=CC2=CC=C[C@H]([C+:20]2C=C1)Br.[Br-:10]>>C1=CC2=CC=C[C@H]([C:20]2(C=C1)[Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > p_C C1=CC2=CC=C[C@H]([C+:20]2C=C1)Br.[Br-:10]>>C1=CC2=CC=C[C@H]([C:20]2(C=C1)[Br:10])Br 10=20
37

[H:20][C:21]1=CC=CC2=CC=C[C@H]([C+:22]12)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@H]([C:22]2=[C:21]=CC=CC2=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t8\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > p_C [H:20][C:21]1=CC=CC2=CC=C[C@H]([C+:22]12)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@H]([C:22]2=[C:21]=CC=CC2=C1)Br 10=20;20,21=21,22
37

[H:21][C:20]1=C[C+]2[C@@H](C=CC=C2C=C1)Br.[Br-:10]>>[H-:21].C1=C[C@H]([C+]2C=[C:20](C=CC2=C1)[Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tsigma\t18\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_C-H [H:21][C:20]1=C[C+]2[C@@H](C=CC=C2C=C1)Br.[Br-:10]>>[H-:21].C1=C[C@H]([C+]2C=[C:20](C=CC2=C1)[Br:10])Br 10=20;20,21=21
37

[CH:20]1=[CH:21]C2=CC=C[C@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:21]1[CH:20](C=C[C+]2C1=CC=C[C@H]2Br)[Br:10]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tpi\t12\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C [CH:20]1=[CH:21]C2=CC=C[C@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:21]1[CH:20](C=C[C+]2C1=CC=C[C@H]2Br)[Br:10] 10=20;20,21=21
37

[CH:22]1=[CH:23]C2=CC=C[C@H]([C+]2[CH:20]=[CH:21]1)Br.[Br-:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20]([C+]2C1=CC=C[C@H]2Br)[Br:10]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tpi\t9\t2; 11\tpi\t12\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C > π^*_C=C [CH:22]1=[CH:23]C2=CC=C[C@H]([C+]2[CH:20]=[CH:21]1)Br.[Br-:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20]([C+]2C1=CC=C[C@H]2Br)[Br:10] 10=20;20,21=21,22;22,23=23
37

[H:21][C:20]1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Br-:10]>>[H-:21].C1=C[C@H]([C+]2C=C[C:20](=CC2=C1)[Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tsigma\t19\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_C-H [H:21][C:20]1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Br-:10]>>[H-:21].C1=C[C@H]([C+]2C=C[C:20](=CC2=C1)[Br:10])Br 10=20;20,21=21
37

[CH:21]1=[CH:20]C2=CC=C[C@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:21]1C=C[C+]2[C@@H](C=CC=C2[CH:20]1[Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tpi\t11\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C [CH:21]1=[CH:20]C2=CC=C[C@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:21]1C=C[C+]2[C@@H](C=CC=C2[CH:20]1[Br:10])Br 10=20;20,21=21
37

C1=CC2=CC=C[C@H:21]([C+]2C=C1)[Br:20].[Br-:10]>>[C@@H-:21]1C=CC=C2[C+]1C=CC=C2.[Br:20][Br:10]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tsigma\t2\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_Br-C C1=CC2=CC=C[C@H:21]([C+]2C=C1)[Br:20].[Br-:10]>>[C@@H-:21]1C=CC=C2[C+]1C=CC=C2.[Br:20][Br:10] 10=20;20,21=21
37

[H:20][C:21]1=CC=C2C=CC=C[C+]2[C@@H]1Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=[C-:21][C@H]([C+]2C=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '14\tsigma\t5\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C [H:20][C:21]1=CC=C2C=CC=C[C+]2[C@@H]1Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=[C-:21][C@H]([C+]2C=C1)Br 10=20;20,21=21
37

[H:20][C:21]1=C2C=CC=C[C+]2[C@@H](C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=[C-:21]C=C[C@H]([C+]2C=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t4\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C [H:20][C:21]1=C2C=CC=C[C+]2[C@@H](C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=[C-:21]C=C[C@H]([C+]2C=C1)Br 10=20;20,21=21
37

[H:20][C:21]1=CC=CC2=CC=C[C@H]([C+]12)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@H]([C+]2[C-:21]=CC=CC2=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t8\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C [H:20][C:21]1=CC=CC2=CC=C[C@H]([C+]12)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@H]([C+]2[C-:21]=CC=CC2=C1)Br 10=20;20,21=21
37

[H:20][C:21]1=C[C+]2[C@@H](C=CC=C2C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@H]([C+]2C=[C-:21]C=CC2=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t9\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C [H:20][C:21]1=C[C+]2[C@@H](C=CC=C2C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@H]([C+]2C=[C-:21]C=CC2=C1)Br 10=20;20,21=21
37

[H:20][C:21]1=CC=C[C+]2C1=CC=C[C@H]2Br.[Br-:10]>>[H:20][Br:10].C1=C[C@H]([C+]2C=CC=[C-:21]C2=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t12\t2')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C [H:20][C:21]1=CC=C[C+]2C1=CC=C[C@H]2Br.[Br-:10]>>[H:20][Br:10].C1=C[C@H]([C+]2C=CC=[C-:21]C2=C1)Br 10=20;20,21=21
37

[H:20][C@:21]1([CH:10]=[CH:11]C=C2[C+:22]1C=CC=C2)Br.[Br-]>>[H:20][CH:10]1[CH+:11]C=C2C=CC=C[C:22]2=[C@@:21]1Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1([CH:10]=[CH:11]C=C2[C+:22]1C=CC=C2)Br.[Br-]>>[H:20][CH:10]1[CH+:11]C=C2C=CC=C[C:22]2=[C@@:21]1Br.[Br-] 10,11=10,20;20,21=21,22
37

[H:20][C@:21]1([CH:13]=[CH:12][CH:11]=[C:10]2[C+:22]1C=CC=C2)Br.[Br-]>>[H:20][C:10]12C=CC=C[C:22]1=[C@@:21]([CH+:13][CH:12]=[CH:11]2)Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2; 6\tpi\t5\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1([CH:13]=[CH:12][CH:11]=[C:10]2[C+:22]1C=CC=C2)Br.[Br-]>>[H:20][C:10]12C=CC=C[C:22]1=[C@@:21]([CH+:13][CH:12]=[CH:11]2)Br.[Br-] 10,11=10,20;12,13=11,12;20,21=21,22
37

[H:13][C:12]1=C[C@@:21]([C+:22]2C=CC=C[C:10]2=[CH:11]1)([H:20])Br.[Br-]>>[H+:13].[H:20][C:10]12C=CC=C[C:22]1=[C@@:21](C=[C:12]=[CH:11]2)Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2; 6\tsigma\t15\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C[C@@:21]([C+:22]2C=CC=C[C:10]2=[CH:11]1)([H:20])Br.[Br-]>>[H+:13].[H:20][C:10]12C=CC=C[C:22]1=[C@@:21](C=[C:12]=[CH:11]2)Br.[Br-] 10,11=10,20;12,13=11,12;20,21=21,22
37

[H:20][C@:21]1([CH:10]=[CH:11][CH:12]=[C:13]2[C+:22]1C=CC=C2)Br.[Br-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=C[C:22]2=[C@@:21]1Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2; 4\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1([CH:10]=[CH:11][CH:12]=[C:13]2[C+:22]1C=CC=C2)Br.[Br-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=C[C:22]2=[C@@:21]1Br.[Br-] 10,11=10,20;12,13=11,12;20,21=21,22
37

[H:20][C@:21]1(C=CC=[C:10]2[C+:22]1C=CC=[CH:11]2)Br.[Br-]>>[H:20][C:10]1=CC=C[C@:21](=[C:22]1C=CC=[CH+:11])Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=[C:10]2[C+:22]1C=CC=[CH:11]2)Br.[Br-]>>[H:20][C:10]1=CC=C[C@:21](=[C:22]1C=CC=[CH+:11])Br.[Br-] 10,11=10,20;20,21=21,22
37

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:13]=[CH:12][CH:11]=[CH:10]2)Br.[Br-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][C:22]2=[C@@:21](C=CC=C12)Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2; 9\tpi\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:13]=[CH:12][CH:11]=[CH:10]2)Br.[Br-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][C:22]2=[C@@:21](C=CC=C12)Br.[Br-] 10,11=10,20;12,13=11,12;20,21=21,22
37

[H:20][C@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)Br.[Br-]>>[H:20][CH:10]=C[C:22]1=[C@@:21](C=CC=C1C=[CH+:11])Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('9\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)Br.[Br-]>>[H:20][CH:10]=C[C:22]1=[C@@:21](C=CC=C1C=[CH+:11])Br.[Br-] 10,11=10,20;20,21=21,22
37

[H:10][C:11]1=C[C@@:21]([C+:22]2C=CC=CC2=C1)([H:20])Br.[Br-]>>[H:20][H:10].C1=CC2=C[C+:11]=C[C@:21](=[C:22]2C=C1)Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tsigma\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C[C@@:21]([C+:22]2C=CC=CC2=C1)([H:20])Br.[Br-]>>[H:20][H:10].C1=CC2=C[C+:11]=C[C@:21](=[C:22]2C=C1)Br.[Br-] 10,11=10,20;20,21=21,22
37

[H:10][C:11]1=CC2=CC=C[C@@:21]([C+:22]2C=C1)([H:20])Br.[Br-]>>[H:10][H:20].C1=C[C@:21](=[C:22]2C=C[C+:11]=CC2=C1)Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('19\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC2=CC=C[C@@:21]([C+:22]2C=C1)([H:20])Br.[Br-]>>[H:10][H:20].C1=C[C@:21](=[C:22]2C=C[C+:11]=CC2=C1)Br.[Br-] 10,11=10,20;20,21=21,22
37

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@H]([C+]2C=C1)Br

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=[CH:11][C@H:10]([C+]2C=C1)Br.[Br-]>>[H][C@:10]([H:20])([C+]1C=CC=CC1=CC=[CH+:11])Br.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Br-]

[H:10019][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10018])[H:10017])([H:10003])[Br:10013])[H:10014])[H:10015])[H:10016])[H:10020].[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10005\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@H]([C+]2C=C1)Br 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=[CH:11][C@H:10]([C+]2C=C1)Br.[Br-]>>[H][C@:10]([H:20])([C+]1C=CC=CC1=CC=[CH+:11])Br.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Br-] 10,11=10,20;20,21=21,22
38

C1=CC2=CC=C[C@@H:20]([C+:21]2C=C1)Br.[Br-:10]>>C1=C[C:21]C(=CC=C[C@H:20](Br)[Br:10])C=C1

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_C-C C1=CC2=CC=C[C@@H:20]([C+:21]2C=C1)Br.[Br-:10]>>C1=C[C:21]C(=CC=C[C@H:20](Br)[Br:10])C=C1 10=20;20,21=21
39

C1=CC2=C[CH:20]=[CH:21][C@@H:22]([C+:23]2C=C1)Br.[Br-:10]>>C1=C[C:23]C(=C[CH:20]([CH:21]=[C@@H:22]Br)[Br:10])C=C1

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t1\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C > σ^*_C-C C1=CC2=C[CH:20]=[CH:21][C@@H:22]([C+:23]2C=C1)Br.[Br-:10]>>C1=C[C:23]C(=C[CH:20]([CH:21]=[C@@H:22]Br)[Br:10])C=C1 10=20;20,21=21,22;22,23=23
39

[H:21][C:20]1=C[C@@H]([C+]2C=CC=CC2=C1)Br.[Br-:10]>>[H-:21].C1=CC2=C[C:20](=C[C@@H]([C+]2C=C1)Br)[Br:10]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tsigma\t15\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_C-H [H:21][C:20]1=C[C@@H]([C+]2C=CC=CC2=C1)Br.[Br-:10]>>[H-:21].C1=CC2=C[C:20](=C[C@@H]([C+]2C=C1)Br)[Br:10] 10=20;20,21=21
39

C1=C[C:20]2=[CH:21]C=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:21]1C=C[C@@H]([C+]2[C:20]1(C=CC=C2)[Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tpi\t4\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C C1=C[C:20]2=[CH:21]C=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:21]1C=C[C@@H]([C+]2[C:20]1(C=CC=C2)[Br:10])Br 10=20;20,21=21
39

[H:20][C:21]1=[C:22]2[CH:23]=CC=C[C+]2[C@H](C=C1)Br.[Br-:10]>>[H:20][Br:10].[CH-:23]=CC=C[C+]1[C:22]#[C:21]C=C[C@@H]1Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t4\t2; 7\tsigma\t12\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2[CH:23]=CC=C[C+]2[C@H](C=C1)Br.[Br-:10]>>[H:20][Br:10].[CH-:23]=CC=C[C+]1[C:22]#[C:21]C=C[C@@H]1Br 10=20;20,21=21,22;22,23=23
39

[H:20][C:21]1=CC=CC2=CC=C[C@@H:23]([C+:22]12)Br.[Br-:10]>>[H:20][Br:10].C1=CC(=CC=C[C@H-:23]Br)[C+:22]=[C:21]=C1

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t8\t2; 1\tsigma\t2\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=CC2=CC=C[C@@H:23]([C+:22]12)Br.[Br-:10]>>[H:20][Br:10].C1=CC(=CC=C[C@H-:23]Br)[C+:22]=[C:21]=C1 10=20;20,21=21,22;22,23=23
39

C1=C[C:21]2=[CH:20]C=C[C@@H]([C+:22]2C=C1)Br.[Br-:10]>>C1=C[C:21]2=[C:22](C=C1)[C@H](C=C[CH:20]2[Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C > p_C C1=C[C:21]2=[CH:20]C=C[C@@H]([C+:22]2C=C1)Br.[Br-:10]>>C1=C[C:21]2=[C:22](C=C1)[C@H](C=C[CH:20]2[Br:10])Br 10=20;20,21=21,22
39

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t8\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > p_C [H:20][C:21]1=CC=CC2=CC=C[C@@H]([C+:22]12)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@@H]([C:22]2=[C:21]=CC=CC2=C1)Br 10=20;20,21=21,22
39

[H:20][C:21]1=[CH:22][C+:23]2[C@H](C=CC=C2C=C1)Br.[Br-:10]>>[H:20][Br:10].[CH:22]#[C:21]C=CC1=CC=C[C@@H]([C:23]1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t9\t2; 8\tsigma\t1\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C+:23]2[C@H](C=CC=C2C=C1)Br.[Br-:10]>>[H:20][Br:10].[CH:22]#[C:21]C=CC1=CC=C[C@@H]([C:23]1)Br 10=20;20,21=21,22;22,23=23
39

[H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[C@@H]([C+]12)Br.[Br-:10]>>[H:20][Br:10].[CH-:23]=CC1=CC=C[C@@H]([C+]1[C:21]#[CH:22])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '17\tsigma\t8\t2; 9\tsigma\t11\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[C@@H]([C+]12)Br.[Br-:10]>>[H:20][Br:10].[CH-:23]=CC1=CC=C[C@@H]([C+]1[C:21]#[CH:22])Br 10=20;20,21=21,22;22,23=23
39

[H:20][C:21]1=C[C+]2[C@H](C=CC=C2[CH:23]=[CH:22]1)Br.[Br-:10]>>[H:20][Br:10].[CH-:23]1[CH:22]=[C:21]=C[C+]2C1=CC=C[C@@H]2Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t9\t2; 11\tpi\t12\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C+]2[C@H](C=CC=C2[CH:23]=[CH:22]1)Br.[Br-:10]>>[H:20][Br:10].[CH-:23]1[CH:22]=[C:21]=C[C+]2C1=CC=C[C@@H]2Br 10=20;20,21=21,22;22,23=23
39

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tsigma\t19\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_C-H [H:21][C:20]1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[H-:21].C1=C[C@@H]([C+]2C=C[C:20](=CC2=C1)[Br:10])Br 10=20;20,21=21
39

[H:23][C:22]1=[C:21](C2=CC=C[C@@H]([C+]2C=C1)Br)[H:20].[Br-:10]>>[H-:23].[H:20][Br:10].C1=C[C@@H]([C+]2C=C[C:22]#[C:21]C2=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t12\t2; 11\tsigma\t19\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21](C2=CC=C[C@@H]([C+]2C=C1)Br)[H:20].[Br-:10]>>[H-:23].[H:20][Br:10].C1=C[C@@H]([C+]2C=C[C:22]#[C:21]C2=C1)Br 10=20;20,21=21,22;22,23=23
39

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tpi\t11\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C [CH:21]1=[CH:20]C2=CC=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:21]1C=C[C+]2[C@H](C=CC=C2[CH:20]1[Br:10])Br 10=20;20,21=21
39

[CH:23]1=[CH:22][C:21]2=[CH:20]C=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:23]1C=C[C+]2[C@H](C=C[CH:20]([C:21]2=[CH:22]1)[Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 12\tpi\t11\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > π^*_C=C > π^*_C=C [CH:23]1=[CH:22][C:21]2=[CH:20]C=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[CH-:23]1C=C[C+]2[C@H](C=C[CH:20]([C:21]2=[CH:22]1)[Br:10])Br 10=20;20,21=21,22;22,23=23
39

C1=[CH:20][C:21]2=CC=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>C1=C[C@@H]([C+]([C-:21]=C1)C=CC=[CH:20][Br:10])Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tsigma\t7\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_C-C C1=[CH:20][C:21]2=CC=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>C1=C[C@@H]([C+]([C-:21]=C1)C=CC=[CH:20][Br:10])Br 10=20;20,21=21
39

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tsigma\t2\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_Br-C C1=CC2=CC=C[C@@H:21]([C+]2C=C1)[Br:20].[Br-:10]>>[C@H-:21]1C=CC=C2[C+]1C=CC=C2.[Br:20][Br:10] 10=20;20,21=21
39

[H:20][C:21]1=C[C@@H]([C+]2C=CC=CC2=C1)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=C[C-:21]=C[C@@H]([C+]2C=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '15\tsigma\t6\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C [H:20][C:21]1=C[C@@H]([C+]2C=CC=CC2=C1)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=C[C-:21]=C[C@@H]([C+]2C=C1)Br 10=20;20,21=21
39

[H:20][C:21]1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@@H]([C+]2C=C[C-:21]=CC2=C1)Br

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '19\tsigma\t11\t2')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C [H:20][C:21]1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=C[C@@H]([C+]2C=C[C-:21]=CC2=C1)Br 10=20;20,21=21
39

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)Br.[Br-]>>[H:20][CH:10]1C=C[C:22]2=[C@:21](C=CC=C2[CH+:11]1)Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)Br.[Br-]>>[H:20][CH:10]1C=C[C:22]2=[C@:21](C=CC=C2[CH+:11]1)Br.[Br-] 10,11=10,20;20,21=21,22
39

[H:13][C:12]1=CC2=CC=C[C@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])Br.[Br-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@@:21](=[C:22]12)Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 11\tsigma\t19\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC2=CC=C[C@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])Br.[Br-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@@:21](=[C:22]12)Br.[Br-] 10,11=10,20;12,13=11,12;20,21=21,22
39

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[Br:10].[Br-]>>[H:20][Br+:10][C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[Br:10].[Br-]>>[H:20][Br+:10][C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Br-] 10=20;20,21=21,22
39

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tsigma\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C[C@:21]([C+:22]2C=CC=CC2=C1)([H:20])Br.[Br-]>>[H:20][H:10].C1=CC2=C[C+:11]=C[C@@:21](=[C:22]2C=C1)Br.[Br-] 10,11=10,20;20,21=21,22
39

[H:10][C:11]1=CC=CC2=CC=C[C@:21]([C+:22]12)([H:20])Br.[Br-]>>[H:10][H:20].C1=CC2=CC=C[C@@:21](=[C:22]2[C+:11]=C1)Br.[Br-]

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('17\tsigma\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=CC2=CC=C[C@:21]([C+:22]12)([H:20])Br.[Br-]>>[H:10][H:20].C1=CC2=CC=C[C@@:21](=[C:22]2[C+:11]=C1)Br.[Br-] 10,11=10,20;20,21=21,22
39

[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('19\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC2=CC=C[C@:21]([C+:22]2C=C1)([H:20])Br.[Br-]>>[H:10][H:20].C1=C[C@@:21](=[C:22]2C=C[C+:11]=CC2=C1)Br.[Br-] 10,11=10,20;20,21=21,22
39

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@@H:10]([C+:11]2C=C1)Br.[Br-]>>[H][C@@:10]([H:20])(C=CC=C1C=CC=C[C+2:11]1)Br.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Br-]

[H:10019][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10018])[H:10017])([H:10003])[Br:10013])[H:10014])[H:10015])[H:10016])[H:10020].[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10001\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@@H]([C+]2C=C1)Br 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@@H:10]([C+:11]2C=C1)Br.[Br-]>>[H][C@@:10]([H:20])(C=CC=C1C=CC=C[C+2:11]1)Br.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Br-] 10,11=10,20;20,21=21,22
40

[H:10][C@@:11]1(C=CC=C2[C+]1C=CC=C2)Br.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-]>>[H:10][H:20].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@@+:11]([C+]2C=C1)Br.[Br-]

[H:10019][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10018])[H:10017])([H:10003])[Br:10013])[H:10014])[H:10015])[H:10016])[H:10020].[H:19][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:18])[H:17])([H:3])[Br:13])[H:14])[H:15])[H:16])[H:20].[Br-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_Br > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Br-:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@@H]([C+]2C=C1)Br 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C@@:11]1(C=CC=C2[C+]1C=CC=C2)Br.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-]>>[H:10][H:20].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@@+:11]([C+]2C=C1)Br.[Br-] 10,11=10,20;20,21=21,22
40

[H:20][OH2+:21].[CH3:10][C:11](=C)Br>>[H:20][CH3:10].C=[C+:11]Br.[OH2:21]

[H:12][C:1](=[C:2]([C:5]([H:9])([H:10])[H:11])[Br:6])[H:13].[H:3][O+:4]([H:7])[H:8]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('5\tsigma\t2\t2', '3\tsigma\t4\t2')
π_C=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[CH2:10])Br>>[H:20][CH2:10][C+:11](C)Br.[OH2:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][C:11](=C)Br>>[H:20][CH3:10].C=[C+:11]Br.[OH2:21] 10,11=10,20;20,21=21
41

[H:20][OH2+:21].C[C:10](=C)[Br:11]>>[H:20][C:10](=C)C.[OH2:21].[Br+:11]

[H:12][C:1](=[C:2]([C:5]([H:9])([H:10])[H:11])[Br:6])[H:13].[H:3][O+:4]([H:7])[H:8]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('2\tsigma\t6\t2', '3\tsigma\t4\t2')
π_C=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[CH2:10])Br>>[H:20][CH2:10][C+:11](C)Br.[OH2:21] 10,11=10,20;20,21=21
σ_C-Br > σ^*_H-O [H:20][OH2+:21].C[C:10](=C)[Br:11]>>[H:20][C:10](=C)C.[OH2:21].[Br+:11] 10,11=10,20;20,21=21
41

[H:20][OH2+:21].C[C:11](=[CH2:10])[Br:12]>>[H:20][CH2:10][C:11](=[Br+:12])C.[OH2:21]

[H:12][C:1](=[C:2]([C:5]([H:9])([H:10])[H:11])[Br:6])[H:13].[H:3][O+:4]([H:7])[H:8]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('1\tpi\t2\t2; 6\tsp3\tNone\t2', '3\tsigma\t4\t2')
π_C=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[CH2:10])Br>>[H:20][CH2:10][C+:11](C)Br.[OH2:21] 10,11=10,20;20,21=21
n_Br > π_C=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[CH2:10])[Br:12]>>[H:20][CH2:10][C:11](=[Br+:12])C.[OH2:21] 10,11=10,20;12=11;20,21=21
41

[H:10][CH:11]=C(C)Br.[H:20][OH2+:21]>>[H:10][H:20].CC(=[CH+:11])Br.[OH2:21]

[H:12][C:1](=[C:2]([C:5]([H:9])([H:10])[H:11])[Br:6])[H:13].[H:3][O+:4]([H:7])[H:8]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('12\tsigma\t1\t2', '3\tsigma\t4\t2')
π_C=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[CH2:10])Br>>[H:20][CH2:10][C+:11](C)Br.[OH2:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]=C(C)Br.[H:20][OH2+:21]>>[H:10][H:20].CC(=[CH+:11])Br.[OH2:21] 10,11=10,20;20,21=21
41

[H:20][OH2+:21].CC(=C)Br.C[C:11](=[CH2:10])Br>>[H:20][CH2:10][C+:11](C)Br.CC(=C)Br.[OH2:21]

C[C:20](=[CH2:21])Br.C[C:11](=[CH2:10])Br.[OH3+]>>C[C+:11]([CH2:10][C:20](C)([CH2-:21])Br)Br.[OH3+]

[H:10012][C:10001](=[C:10002]([C:10005]([H:10009])([H:10010])[H:10011])[Br:10006])[H:10013].[H:12][C:1](=[C:2]([C:5]([H:9])([H:10])[H:11])[Br:6])[H:13].[H:3][O+:4]([H:7])[H:8]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('1\tpi\t2\t2', '10002\tpi\t10001\t2')
π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=C)Br.C[C:11](=[CH2:10])Br>>[H:20][CH2:10][C+:11](C)Br.CC(=C)Br.[OH2:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C C[C:20](=[CH2:21])Br.C[C:11](=[CH2:10])Br.[OH3+]>>C[C+:11]([CH2:10][C:20](C)([CH2-:21])Br)Br.[OH3+] 10,11=10,20;20,21=21
42

[H:20][CH:21]=[C:22]([CH3:23])Br.C[C:11](=[CH2:10])Br.[OH3+]>>[H:20][CH2:10][C+:11](C)Br.[CH3-:23].[CH:21]#[C:22]Br.[OH3+]

[H:10012][C:10001](=[C:10002]([C:10005]([H:10009])([H:10010])[H:10011])[Br:10006])[H:10013].[H:12][C:1](=[C:2]([C:5]([H:9])([H:10])[H:11])[Br:6])[H:13].[H:3][O+:4]([H:7])[H:8]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('1\tpi\t2\t2', '10012\tsigma\t10001\t2; 10002\tsigma\t10005\t2')
π_C=C > σ^*_H-O [H:20][OH2+:21].CC(=C)Br.C[C:11](=[CH2:10])Br>>[H:20][CH2:10][C+:11](C)Br.CC(=C)Br.[OH2:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])Br.C[C:11](=[CH2:10])Br.[OH3+]>>[H:20][CH2:10][C+:11](C)Br.[CH3-:23].[CH:21]#[C:22]Br.[OH3+] 10,11=10,20;20,21=21,22;22,23=23
42

[H:20][OH2+:21].C[C:11](=[CH2:10])Br.[OH3+]>>[H:20][CH2:10][C+:11](C)Br.[OH3+].[OH2:21]

[H:10][OH2+:11].[H:20][OH2+:21].CC(=C)Br>>[H:10][H:20].CC(=C)Br.[OH2:21].[OH2+2:11]

[H:12][C:1](=[C:2]([C:5]([H:9])([H:10])[H:11])[Br:6])[H:13].[H:10003][O+:10004]([H:10007])[H:10008].[H:3][O+:4]([H:7])[H:8]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('10003\tsigma\t10004\t2', '3\tsigma\t4\t2')
π_C=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[CH2:10])Br.[OH3+]>>[H:20][CH2:10][C+:11](C)Br.[OH3+].[OH2:21] 10,11=10,20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CC(=C)Br>>[H:10][H:20].CC(=C)Br.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
43

[H:11][OH2+:10].[H:20][OH2+:21].CC(=C)Br>>[H+:11].[H:20][OH2+:10].CC(=C)Br.[OH2:21]

[H:12][C:1](=[C:2]([C:5]([H:9])([H:10])[H:11])[Br:6])[H:13].[H:10003][O+:10004]([H:10007])[H:10008].[H:3][O+:4]([H:7])[H:8]
('1\tpi\t2\t2', '3\tsigma\t4\t2') ('10004\tsigma\t10003\t2', '3\tsigma\t4\t2')
π_C=C > σ^*_H-O [H:20][OH2+:21].C[C:11](=[CH2:10])Br.[OH3+]>>[H:20][CH2:10][C+:11](C)Br.[OH3+].[OH2:21] 10,11=10,20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC(=C)Br>>[H+:11].[H:20][OH2+:10].CC(=C)Br.[OH2:21] 10,11=10,20;20,21=21
43

[H:21][CH2:20][C+](C)Br.[OH2:10]>>[H-:21].C[C+]([CH2:20][OH2+:10])Br

[H:6][C:2]([H:7])([H:8])[C+:3]([C:4]([H:9])([H:10])[H:11])[Br:5].[H:12][O:1][H:13]
('1\tsp3\tNone\t2', '3\tp\tNone\t0') ('1\tsp3\tNone\t2', '2\tsigma\t6\t2')
n_O > p_C C[C+:20](C)Br.[OH2:10]>>C[C:20](C)([OH2+:10])Br 10=20
n_O > σ^*_C-H [H:21][CH2:20][C+](C)Br.[OH2:10]>>[H-:21].C[C+]([CH2:20][OH2+:10])Br 10=20;20,21=21
44

C[C+:20](C)[Br:21].[OH2:10]>>C[C+:20](C)[OH2+:10].[Br-:21]

[H:6][C:2]([H:7])([H:8])[C+:3]([C:4]([H:9])([H:10])[H:11])[Br:5].[H:12][O:1][H:13]
('1\tsp3\tNone\t2', '3\tp\tNone\t0') ('1\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > p_C C[C+:20](C)Br.[OH2:10]>>C[C:20](C)([OH2+:10])Br 10=20
n_O > σ^*_C-Br C[C+:20](C)[Br:21].[OH2:10]>>C[C+:20](C)[OH2+:10].[Br-:21] 10=20;20,21=21
44

[H:20][OH+:21]C(C)(C)Br.[OH2:10]>>[H:20][OH2+:10].CC(C)([OH:21])Br

C[C:20](C)([OH2+:21])Br.[OH2:10]>>C[C:20](C)([OH2+:10])Br.[OH2:21]

[H:9][C:5]([H:10])([H:11])[C:4]([C:6]([H:12])([H:13])[H:14])([O+:1]([H:2])[H:8])[Br:7].[H:15][O:3][H:16]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21]C(C)(C)Br.[OH2:10]>>[H:20][OH2+:10].CC(C)([OH:21])Br 10=20;20,21=21
n_O > σ^*_C-O C[C:20](C)([OH2+:21])Br.[OH2:10]>>C[C:20](C)([OH2+:10])Br.[OH2:21] 10=20;20,21=21
47

[H:20][OH+:21][C:22](C)(C)[Br:23].[OH2:10]>>[H:20][OH2+:10].C[C:22](=[OH+:21])C.[Br-:23]

[H:9][C:5]([H:10])([H:11])[C:4]([C:6]([H:12])([H:13])[H:14])([O+:1]([H:2])[H:8])[Br:7].[H:15][O:3][H:16]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21]C(C)(C)Br.[OH2:10]>>[H:20][OH2+:10].CC(C)([OH:21])Br 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-Br [H:20][OH+:21][C:22](C)(C)[Br:23].[OH2:10]>>[H:20][OH2+:10].C[C:22](=[OH+:21])C.[Br-:23] 10=20;20,21=21,22;22,23=23
47

[CH3:20][C:21](C)([OH2+])Br.[OH2:10]>>C[C-:21]([OH2+])Br.[CH3:20][OH2+:10]

[H:9][C:5]([H:10])([H:11])[C:4]([C:6]([H:12])([H:13])[H:14])([O+:1]([H:2])[H:8])[Br:7].[H:15][O:3][H:16]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21]C(C)(C)Br.[OH2:10]>>[H:20][OH2+:10].CC(C)([OH:21])Br 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C:21](C)([OH2+])Br.[OH2:10]>>C[C-:21]([OH2+])Br.[CH3:20][OH2+:10] 10=20;20,21=21
47

[H:20][CH2:21]C(C)([OH2+])Br.[OH2:10]>>[H:20][OH2+:10].CC([CH2-:21])([OH2+])Br

[H:9][C:5]([H:10])([H:11])[C:4]([C:6]([H:12])([H:13])[H:14])([O+:1]([H:2])[H:8])[Br:7].[H:15][O:3][H:16]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21]C(C)(C)Br.[OH2:10]>>[H:20][OH2+:10].CC(C)([OH:21])Br 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(C)([OH2+])Br.[OH2:10]>>[H:20][OH2+:10].CC([CH2-:21])([OH2+])Br 10=20;20,21=21
47

[H:10][CH2:11]C(C)([OH+:21][H:20])Br.O>>[H:10][H:20].CC([CH2+:11])([OH:21])Br.O

[H:9][C:5]([H:10])([H:11])[C:4]([C:6]([H:12])([H:13])[H:14])([O+:1]([H:2])[H:8])[Br:7].[H:15][O:3][H:16]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21]C(C)(C)Br.[OH2:10]>>[H:20][OH2+:10].CC(C)([OH:21])Br 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C(C)([OH+:21][H:20])Br.O>>[H:10][H:20].CC([CH2+:11])([OH:21])Br.O 10,11=10,20;20,21=21
47

[H:20][OH+:21]C(C)(C)Br.O.[OH2:10]>>[H:20][OH2+:10].CC(C)([OH:21])Br.O

[H:21][OH:20].CC(C)([OH2+])Br.[OH2:10]>>[H-:21].CC(C)([OH2+])Br.[OH2+:10][OH:20]

[H:9][C:5]([H:10])([H:11])[C:4]([C:6]([H:12])([H:13])[H:14])([O+:1]([H:2])[H:8])[Br:7].[H:10015][O:10003][H:10016].[H:15][O:3][H:16]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10015\t2')
n_O > σ^*_H-O [H:20][OH+:21]C(C)(C)Br.O.[OH2:10]>>[H:20][OH2+:10].CC(C)([OH:21])Br.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC(C)([OH2+])Br.[OH2:10]>>[H-:21].CC(C)([OH2+])Br.[OH2+:10][OH:20] 10=20;20,21=21
48

[H:10][CH2:11][C:20](C)(O)[Br:21]>>[H:10][C:20](C)([CH2+:11])O.[Br-:21]

[H:5][C:3]([H:6])([H:7])[C:1]([C:4]([H:9])([H:10])[H:11])([O:2][H:12])[Br:8]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('5\tsigma\t3\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-Br C[C:20](C)([OH:10])[Br:21]>>C[C:20](=[OH+:10])C.[Br-:21] 10=20;20,21=21
σ_H-C > σ^*_C-Br [H:10][CH2:11][C:20](C)(O)[Br:21]>>[H:10][C:20](C)([CH2+:11])O.[Br-:21] 10,11=10,20;20,21=21
50

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

C[C:21](C)([OH:20])Br.CC(C)([OH:10])Br>>C[C-:21](C)Br.CC(C)([OH+:10][OH:20])Br

[H:10005][C:10003]([H:10006])([H:10007])[C:10001]([C:10004]([H:10009])([H:10010])[H:10011])([O:10002][H:10012])[Br:10008].[H:5][C:3]([H:6])([H:7])[C:1]([C:4]([H:9])([H:10])[H:11])([O:2][H:12])[Br:8]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-Br CC(C)(O)Br.C[C:20](C)([OH:10])[Br:21]>>C[C:20](=[OH+:10])C.CC(C)(O)Br.[Br-:21] 10=20;20,21=21
n_O > σ^*_O-C C[C:21](C)([OH:20])Br.CC(C)([OH:10])Br>>C[C-:21](C)Br.CC(C)([OH+:10][OH:20])Br 10=20;20,21=21
51

[CH3:11][C:10](C)(O)Br.C[C:20](C)(O)[Br:21]>>[CH3+:11].C[C:20](C)([C:10](C)(O)Br)O.[Br-:21]

[H:10005][C:10003]([H:10006])([H:10007])[C:10001]([C:10004]([H:10009])([H:10010])[H:10011])([O:10002][H:10012])[Br:10008].[H:5][C:3]([H:6])([H:7])[C:1]([C:4]([H:9])([H:10])[H:11])([O:2][H:12])[Br:8]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10003\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-Br CC(C)(O)Br.C[C:20](C)([OH:10])[Br:21]>>C[C:20](=[OH+:10])C.CC(C)(O)Br.[Br-:21] 10=20;20,21=21
σ_C-C > σ^*_C-Br [CH3:11][C:10](C)(O)Br.C[C:20](C)(O)[Br:21]>>[CH3+:11].C[C:20](C)([C:10](C)(O)Br)O.[Br-:21] 10,11=10,20;20,21=21
52

C[C:10](C)(O)[Br:11].C[C:20](C)(O)[Br:21]>>C[C:10](C)([C:20](C)(C)O)O.[Br-:21].[Br+:11]

[H:10005][C:10003]([H:10006])([H:10007])[C:10001]([C:10004]([H:10009])([H:10010])[H:10011])([O:10002][H:10012])[Br:10008].[H:5][C:3]([H:6])([H:7])[C:1]([C:4]([H:9])([H:10])[H:11])([O:2][H:12])[Br:8]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10008\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-Br CC(C)(O)Br.C[C:20](C)([OH:10])[Br:21]>>C[C:20](=[OH+:10])C.CC(C)(O)Br.[Br-:21] 10=20;20,21=21
σ_C-Br > σ^*_C-Br C[C:10](C)(O)[Br:11].C[C:20](C)(O)[Br:21]>>C[C:10](C)([C:20](C)(C)O)O.[Br-:21].[Br+:11] 10,11=10,20;20,21=21
52

C[C:20](=[OH+:21])C.[OH2:10]>>C[C:20](C)([OH2+:10])[OH:21]

[H:7][C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[C:6]([H:10])([H:11])[H:12].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(C)C.[OH2:10]>>[H:20][OH2+:10].CC(=[O:21])C 10=20;20,21=21
n_O > π^*_C=O C[C:20](=[OH+:21])C.[OH2:10]>>C[C:20](C)([OH2+:10])[OH:21] 10=20;20,21=21
53

[CH3:21][C:20](=[OH+])C.[OH2:10]>>[CH3-:21].C[C:20](=[OH+])[OH2+:10]

[H:7][C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[C:6]([H:10])([H:11])[H:12].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(C)C.[OH2:10]>>[H:20][OH2+:10].CC(=[O:21])C 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](=[OH+])C.[OH2:10]>>[CH3-:21].C[C:20](=[OH+])[OH2+:10] 10=20;20,21=21
53

[H:21][CH2:20]C(=[OH+])C.[OH2:10]>>[H-:21].CC(=[OH+])[CH2:20][OH2+:10]

[H:7][C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[C:6]([H:10])([H:11])[H:12].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(C)C.[OH2:10]>>[H:20][OH2+:10].CC(=[O:21])C 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(=[OH+])C.[OH2:10]>>[H-:21].CC(=[OH+])[CH2:20][OH2+:10] 10=20;20,21=21
53

[H:20][CH2:21]C(=[OH+])C.[OH2:10]>>[H:20][OH2+:10].CC(=[OH+])[CH2-:21]

[H:7][C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[C:6]([H:10])([H:11])[H:12].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(C)C.[OH2:10]>>[H:20][OH2+:10].CC(=[O:21])C 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=[OH+])C.[OH2:10]>>[H:20][OH2+:10].CC(=[OH+])[CH2-:21] 10=20;20,21=21
53

[H:20][O+:21]=C(C)C.CC(=[OH+])C.[OH2:10]>>[H:20][OH2+:10].CC(=[OH+])C.CC(=[O:21])C

[H:20][O+:21]=C(C)C.CC(=[OH+:10])C.O>>[H:20][OH+2:10]=C(C)C.CC(=[O:21])C.O

[H:10007][C:10005]([H:10008])([H:10009])[C:10004](=[O+:10001][H:10002])[C:10006]([H:10010])([H:10011])[H:10012].[H:7][C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[C:6]([H:10])([H:11])[H:12].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(C)C.CC(=[OH+])C.[OH2:10]>>[H:20][OH2+:10].CC(=[OH+])C.CC(=[O:21])C 10=20;20,21=21
n_O > σ^*_H-O [H:20][O+:21]=C(C)C.CC(=[OH+:10])C.O>>[H:20][OH+2:10]=C(C)C.CC(=[O:21])C.O 10=20;20,21=21
55

[H:10][O+:11]=C(C)C.[H:20][O+:21]=C(C)C.O>>[H:10][H:20].CC(=[O:21])C.CC(=[O+2:11])C.O

[H:10007][C:10005]([H:10008])([H:10009])[C:10004](=[O+:10001][H:10002])[C:10006]([H:10010])([H:10011])[H:10012].[H:7][C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[C:6]([H:10])([H:11])[H:12].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(C)C.CC(=[OH+])C.[OH2:10]>>[H:20][OH2+:10].CC(=[OH+])C.CC(=[O:21])C 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O+:11]=C(C)C.[H:20][O+:21]=C(C)C.O>>[H:10][H:20].CC(=[O:21])C.CC(=[O+2:11])C.O 10,11=10,20;20,21=21
55

[H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21]

C1CCC2(C1)CCC[C@H]2[OH:10].[OH:20][P:21](=O)(O)O>>C1CCC2(C1)CCC[C@H]2[OH+:10][OH:20].O[P-:21](=O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '20\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_O-P C1CCC2(C1)CCC[C@H]2[OH:10].[OH:20][P:21](=O)(O)O>>C1CCC2(C1)CCC[C@H]2[OH+:10][OH:20].O[P-:21](=O)O 10=20;20,21=21
56

C1CCC2(C1)CCC[C@H]2[OH:10].[OH:21][P:20](=O)(O)O>>C1CCC2(C1)CCC[C@H]2[OH+:10][P:20](=O)(O)O.[OH-:21]

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '2\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_P-O C1CCC2(C1)CCC[C@H]2[OH:10].[OH:21][P:20](=O)(O)O>>C1CCC2(C1)CCC[C@H]2[OH+:10][P:20](=O)(O)O.[OH-:21] 10=20;20,21=21
56

[H:21][CH:20]1CCCC12CCC[C@H]2[OH:10].OP(=O)(O)O>>[H-:21].C1C[CH:20]2C3(C1)CCC[C@H]3[OH+:10]2.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '9\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCCC12CCC[C@H]2[OH:10].OP(=O)(O)O>>[H-:21].C1C[CH:20]2C3(C1)CCC[C@H]3[OH+:10]2.OP(=O)(O)O 10=20;20,21=21
56

C1CC[C:20]2(C1)[CH2:21]CC[C@H]2[OH:10].OP(=O)(O)O>>[CH2-:21]CC[C@@H]1[C:20]2([OH+:10]1)CCCC2.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C1CC[C:20]2(C1)[CH2:21]CC[C@H]2[OH:10].OP(=O)(O)O>>[CH2-:21]CC[C@@H]1[C:20]2([OH+:10]1)CCCC2.OP(=O)(O)O 10=20;20,21=21
56

[H:20][C@:21]1(CC[CH2:23][C:22]12CCCC2)[OH:10].OP(=O)(O)O>>[H:20][OH+:10][C@@:21](=[C:22]1CCCC1)CC[CH2-:23].OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '16\tsigma\t15\t2; 10\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(CC[CH2:23][C:22]12CCCC2)[OH:10].OP(=O)(O)O>>[H:20][OH+:10][C@@:21](=[C:22]1CCCC1)CC[CH2-:23].OP(=O)(O)O 10=20;20,21=21,22;22,23=23
56

C1CCC2(C1)[CH2:20][CH2:21]C[C@H]2[OH:10].OP(=O)(O)O>>[CH2-:21]C[C@@H]1C2(CCCC2)[CH2:20][OH+:10]1.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C1CCC2(C1)[CH2:20][CH2:21]C[C@H]2[OH:10].OP(=O)(O)O>>[CH2-:21]C[C@@H]1C2(CCCC2)[CH2:20][OH+:10]1.OP(=O)(O)O 10=20;20,21=21
56

[H:21][CH:20]1CC[C@H](C12CCCC2)[OH:10].OP(=O)(O)O>>[H-:21].C1CCC2(C1)[CH:20]3CC[C@H]2[OH+:10]3.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '12\tsigma\t28\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CC[C@H](C12CCCC2)[OH:10].OP(=O)(O)O>>[H-:21].C1CCC2(C1)[CH:20]3CC[C@H]2[OH+:10]3.OP(=O)(O)O 10=20;20,21=21
56

[H:21][CH:20]1C[C@H](C2(C1)CCCC2)[OH:10].OP(=O)(O)O>>[H-:21].C1CCC2(C1)C[CH:20]3C[C@H]2[OH+:10]3.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '13\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1C[C@H](C2(C1)CCCC2)[OH:10].OP(=O)(O)O>>[H-:21].C1CCC2(C1)C[CH:20]3C[C@H]2[OH+:10]3.OP(=O)(O)O 10=20;20,21=21
56

[H:23][CH:22]1CC2(CCCC2)[C@@H]([CH:21]1[H:20])[OH:10].OP(=O)(O)O>>[H-:23].[H:20][OH+:10][C@@H]1[CH:21]=[CH:22]CC12CCCC2.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '32\tsigma\t14\t2; 13\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC2(CCCC2)[C@@H]([CH:21]1[H:20])[OH:10].OP(=O)(O)O>>[H-:23].[H:20][OH+:10][C@@H]1[CH:21]=[CH:22]CC12CCCC2.OP(=O)(O)O 10=20;20,21=21,22;22,23=23
56

[H:20][C@:21]1([CH2:22][CH2:23]CC12CCCC2)[OH:10].OP(=O)(O)O>>[H:20][OH+:10][C@:21](=[CH2:22])C1(CCCC1)C[CH2-:23].OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '16\tsigma\t15\t2; 14\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1([CH2:22][CH2:23]CC12CCCC2)[OH:10].OP(=O)(O)O>>[H:20][OH+:10][C@:21](=[CH2:22])C1(CCCC1)C[CH2-:23].OP(=O)(O)O 10=20;20,21=21,22;22,23=23
56

C1CCC2(C1)CC[CH2:20][C@H:21]2[OH:10].OP(=O)(O)O>>C1CCC2(C1)CC[CH2:20][OH+:10][C@H-:21]2.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C1CCC2(C1)CC[CH2:20][C@H:21]2[OH:10].OP(=O)(O)O>>C1CCC2(C1)CC[CH2:20][OH+:10][C@H-:21]2.OP(=O)(O)O 10=20;20,21=21
56

[H:21][CH:20]1CCC2([C@@H]1[OH:10])CCCC2.OP(=O)(O)O>>[H-:21].C1CCC2(C1)CC[CH:20]3[C@H]2[OH+:10]3.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '14\tsigma\t32\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20]1CCC2([C@@H]1[OH:10])CCCC2.OP(=O)(O)O>>[H-:21].C1CCC2(C1)CC[CH:20]3[C@H]2[OH+:10]3.OP(=O)(O)O 10=20;20,21=21
56

C1CCC2(C1)CC[CH2:21][C@H:20]2[OH:10].OP(=O)(O)O>>[CH2-:21]CCC1(CCCC1)[C@H:20]=[OH+:10].OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_C-C C1CCC2(C1)CC[CH2:21][C@H:20]2[OH:10].OP(=O)(O)O>>[CH2-:21]CCC1(CCCC1)[C@H:20]=[OH+:10].OP(=O)(O)O 10=20;20,21=21
56

[H:20][CH:21]1CCC2([C@@H]1[OH:10])CCCC2.OP(=O)(O)O>>[H:20][OH+:10][C@@H]1[CH-:21]CCC12CCCC2.OP(=O)(O)O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '32\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21]1CCC2([C@@H]1[OH:10])CCCC2.OP(=O)(O)O>>[H:20][OH+:10][C@@H]1[CH-:21]CCC12CCCC2.OP(=O)(O)O 10=20;20,21=21
56

[H:20][O:21][P:10](=[O:11])(O)O.C1CCC2(C1)CCC[C@H]2O>>[H:20][P:10](O)(O)([O-:21])[O+:11].C1CCC2(C1)CCC[C@H]2O

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('2\tpi\t4\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
π_P=O > σ^*_H-O [H:20][O:21][P:10](=[O:11])(O)O.C1CCC2(C1)CCC[C@H]2O>>[H:20][P:10](O)(O)([O-:21])[O+:11].C1CCC2(C1)CCC[C@H]2O 10,11=10,20;20,21=21
56

[H:20][O:21]P(=O)(O)O.C1CCC2(C1)[CH2:10][CH2:11]C[C@H]2O>>[H:20][CH2:10]C1(CCCC1)[C@@H](C[CH2+:11])O.OP(=O)(O)[O-:21]

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('12\tsigma\t13\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)[CH2:10][CH2:11]C[C@H]2O>>[H:20][CH2:10]C1(CCCC1)[C@@H](C[CH2+:11])O.OP(=O)(O)[O-:21] 10,11=10,20;20,21=21
56

[H:20][O:21]P(=O)(O)O.C1CCC2(C1)C[CH2:10][CH2:11][C@H]2O>>[H:20][CH2:10]CC1(CCCC1)[C@@H]([CH2+:11])O.OP(=O)(O)[O-:21]

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('13\tsigma\t14\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)C[CH2:10][CH2:11][C@H]2O>>[H:20][CH2:10]CC1(CCCC1)[C@@H]([CH2+:11])O.OP(=O)(O)[O-:21] 10,11=10,20;20,21=21
56

[H:20][O:21]P(=O)(O)O.C1CC[C:11]2(C1)CCC[C@H:10]2O>>[H][C@:10]([H:20])(CCC[C+:11]1CCCC1)O.OP(=O)(O)[O-:21]

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('15\tsigma\t10\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CC[C:11]2(C1)CCC[C@H:10]2O>>[H][C@:10]([H:20])(CCC[C+:11]1CCCC1)O.OP(=O)(O)[O-:21] 10,11=10,20;20,21=21
56

[H:20][O:21]P(=O)(O)[O:11][H:10].C1CCC2(C1)CCC[C@H]2O>>[H:20][H:10].C1CCC2(C1)CCC[C@H]2O.OP(=O)([O-:21])[O+:11]

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('17\tsigma\t5\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][O:21]P(=O)(O)[O:11][H:10].C1CCC2(C1)CCC[C@H]2O>>[H:20][H:10].C1CCC2(C1)CCC[C@H]2O.OP(=O)([O-:21])[O+:11] 10,11=10,20;20,21=21
56

[H:10][CH:11]1CCCC12CCC[C@H]2O.[H:20][O:21]P(=O)(O)O>>[H:10][H:20].C1C[CH+:11]C2(C1)CCC[C@H]2O.OP(=O)(O)[O-:21]

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('24\tsigma\t9\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10]>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)[O-:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11]1CCCC12CCC[C@H]2O.[H:20][O:21]P(=O)(O)O>>[H:10][H:20].C1C[CH+:11]C2(C1)CCC[C@H]2O.OP(=O)(O)[O-:21] 10,11=10,20;20,21=21
56

[H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10].OP(=O)(O)O>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)O.OP(=O)(O)[O-:21]

[H:10][O:11]P(=O)(O)O.[H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2O>>[H:10][H:20].C1CCC2(C1)CCC[C@H]2O.OP(=O)(O)[O-:21].OP(=O)(O)[O+:11]

[H:22][C:8]1([C:7]([C:11]([C:10]2([C:9]1([H:24])[H:25])[C:12]([C:13]([C:14]([C@@:15]2([H:16])[O:1][H:34])([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])([H:19])[H:21])[H:23].[H:10003][O:10020][P:10002](=[O:10004])([O:10005][H:10017])[O:10006][H:10018].[H:3][O:20][P:2](=[O:4])([O:5][H:17])[O:6][H:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('10003\tsigma\t10020\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2[OH:10].OP(=O)(O)O>>[H:20][OH+:10][C@@H]1CCCC12CCCC2.OP(=O)(O)O.OP(=O)(O)[O-:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O:11]P(=O)(O)O.[H:20][O:21]P(=O)(O)O.C1CCC2(C1)CCC[C@H]2O>>[H:10][H:20].C1CCC2(C1)CCC[C@H]2O.OP(=O)(O)[O-:21].OP(=O)(O)[O+:11] 10,11=10,20;20,21=21
58

C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21]

[H:20][CH:21]1[CH2:22][CH2:23]C2(C1)CCC[C@H:10]2[OH2+:11]>>[H][C@@:10]1(CCCC1([CH2-:23])C[CH:21]=[CH2:22])[H:20].[OH2+2:11]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '14\tsigma\t4\t2; 3\tsigma\t7\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C2(C1)CCC[C@H:10]2[OH2+:11]>>[H][C@@:10]1(CCCC1([CH2-:23])C[CH:21]=[CH2:22])[H:20].[OH2+2:11] 10,11=10,20;20,21=21,22;22,23=23
59

[H:20][CH:21]1[CH2:22][CH2:23]CC12CCC[C@H:10]2[OH2+:11]>>[H][C@@:10]1(CCCC1(C[CH2-:23])[CH:21]=[CH2:22])[H:20].[OH2+2:11]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '18\tsigma\t7\t2; 3\tsigma\t4\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]CC12CCC[C@H:10]2[OH2+:11]>>[H][C@@:10]1(CCCC1(C[CH2-:23])[CH:21]=[CH2:22])[H:20].[OH2+2:11] 10,11=10,20;20,21=21,22;22,23=23
59

[CH2:21]1CCC2([CH2:20]1)CCC[C@H:10]2[OH2+:11]>>[CH2-:21]CCC12CCC[C@H:10]1[CH2:20]2.[OH2+2:11]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '5\tsigma\t4\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-O > σ^*_C-C [CH2:21]1CCC2([CH2:20]1)CCC[C@H:10]2[OH2+:11]>>[CH2-:21]CCC12CCC[C@H:10]1[CH2:20]2.[OH2+2:11] 10,11=10,20;20,21=21
59

[H:20][CH:21]1CC[C@H:10]([C:22]12[CH2:23]CCC2)[OH2+:11]>>[H][C@@:10]1(CC[CH:21]=[C:22]1CCC[CH2-:23])[H:20].[OH2+2:11]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '20\tsigma\t8\t2; 6\tsigma\t5\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H:10]([C:22]12[CH2:23]CCC2)[OH2+:11]>>[H][C@@:10]1(CC[CH:21]=[C:22]1CCC[CH2-:23])[H:20].[OH2+2:11] 10,11=10,20;20,21=21,22;22,23=23
59

[H:20][CH:21]1CC[C@H:10](C12CCCC2)[OH2+:11]>>[H][C@@:10]1(CC[CH-:21]C12CCCC2)[H:20].[OH2+2:11]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '20\tsigma\t8\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-O > σ^*_H-C [H:20][CH:21]1CC[C@H:10](C12CCCC2)[OH2+:11]>>[H][C@@:10]1(CC[CH-:21]C12CCCC2)[H:20].[OH2+2:11] 10,11=10,20;20,21=21
59

[H:20][CH:21]1C[C@H:10](C2(C1)CCCC2)[OH2+:11]>>[H][C@@:10]1(C[CH-:21]CC12CCCC2)[H:20].[OH2+2:11]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '22\tsigma\t9\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-O > σ^*_H-C [H:20][CH:21]1C[C@H:10](C2(C1)CCCC2)[OH2+:11]>>[H][C@@:10]1(C[CH-:21]CC12CCCC2)[H:20].[OH2+2:11] 10,11=10,20;20,21=21
59

[H:11][CH:10]1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>[H+:11].C1C[C@H:20]2[CH:10]3CCC2(C1)C3.[OH2:21]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('3\tsigma\t12\t2', '1\tsigma\t2\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>[H+:11].C1C[C@H:20]2[CH:10]3CCC2(C1)C3.[OH2:21] 10,11=10,20;20,21=21
59

C1CC[C:10]2(C1)[CH2:11]CC[C@H:20]2[OH2+:21]>>[CH2+:11]CC[C@@H:20]=[C:10]1CCCC1.[OH2:21]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('6\tsigma\t8\t2', '1\tsigma\t2\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-C > σ^*_C-O C1CC[C:10]2(C1)[CH2:11]CC[C@H:20]2[OH2+:21]>>[CH2+:11]CC[C@@H:20]=[C:10]1CCCC1.[OH2:21] 10,11=10,20;20,21=21
59

C1CCC2(C1)C[CH2:10][CH2:11][C@H:20]2[OH2+:21]>>[CH2+:11][C@H:20]1[CH2:10]CC12CCCC2.[OH2:21]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('9\tsigma\t10\t2', '1\tsigma\t2\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-C > σ^*_C-O C1CCC2(C1)C[CH2:10][CH2:11][C@H:20]2[OH2+:21]>>[CH2+:11][C@H:20]1[CH2:10]CC12CCCC2.[OH2:21] 10,11=10,20;20,21=21
59

[H:11][CH:10]1C[C@H:20](C2(C1)CCCC2)[OH2+:21]>>[H+:11].C1CCC2(C1)C[CH:10]3[C@@H:20]2C3.[OH2:21]

[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('9\tsigma\t22\t2', '1\tsigma\t2\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.[OH2:21] 20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10]1C[C@H:20](C2(C1)CCCC2)[OH2+:21]>>[H+:11].C1CCC2(C1)C[CH:10]3[C@@H:20]2C3.[OH2:21] 10,11=10,20;20,21=21
59

C1CCC2(C1)CCC[C@H]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.C1CCC2(C1)CCC[C@H]2[OH2+].[OH2:21]

[H:20][OH+:21][C@@H:22]1[CH2:23]CCC12CCCC2.C1CCC2(C1)CCC[C@H:10]2[OH2+:11]>>[H][C@@:10]1(CCCC12CCCC2)[H:20].[CH2-:23]CCC1(CCCC1)[C@H:22]=[OH+:21].[OH2+2:11]

[H:10014][C:10004]1([C:10003]([C:10007]([C:10006]2([C:10005]1([H:10016])[H:10017])[C:10008]([C:10009]([C:10010]([C@@:10001]2([H:10011])[O+:10002]([H:10026])[H:10027])([H:10024])[H:10025])([H:10022])[H:10023])([H:10020])[H:10021])([H:10018])[H:10019])([H:10012])[H:10013])[H:10015].[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '10026\tsigma\t10002\t2; 10001\tsigma\t10010\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.C1CCC2(C1)CCC[C@H]2[OH2+].[OH2:21] 20,21=21
σ_C-O > σ^*_H-O > σ^*_C-C [H:20][OH+:21][C@@H:22]1[CH2:23]CCC12CCCC2.C1CCC2(C1)CCC[C@H:10]2[OH2+:11]>>[H][C@@:10]1(CCCC12CCCC2)[H:20].[CH2-:23]CCC1(CCCC1)[C@H:22]=[OH+:21].[OH2+2:11] 10,11=10,20;20,21=21,22;22,23=23
60

C1CCC2(C1)CCC[C@H:20]2[OH2+:21].C1CCC2(C1)CCC[C@H:10]2[OH2+:11]>>C1CCC2(C1)CCC[C@H:20]2[C@@H:10]3CCCC34CCCC4.[OH2:21].[OH2+2:11]

[H:10014][C:10004]1([C:10003]([C:10007]([C:10006]2([C:10005]1([H:10016])[H:10017])[C:10008]([C:10009]([C:10010]([C@@:10001]2([H:10011])[O+:10002]([H:10026])[H:10027])([H:10024])[H:10025])([H:10022])[H:10023])([H:10020])[H:10021])([H:10018])[H:10019])([H:10012])[H:10013])[H:10015].[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '10001\tsigma\t10002\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.C1CCC2(C1)CCC[C@H]2[OH2+].[OH2:21] 20,21=21
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H:20]2[OH2+:21].C1CCC2(C1)CCC[C@H:10]2[OH2+:11]>>C1CCC2(C1)CCC[C@H:20]2[C@@H:10]3CCCC34CCCC4.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
60

C1CCC2(C1)CCC[C@H:21]2[OH2+:20].C1CCC2(C1)CCC[C@H:10]2[OH2+:11]>>C1CCC2(C1)CCC[C@@H-:21]2.C1CCC2(C1)CCC[C@H:10]2[OH2+:20].[OH2+2:11]

[H:10014][C:10004]1([C:10003]([C:10007]([C:10006]2([C:10005]1([H:10016])[H:10017])[C:10008]([C:10009]([C:10010]([C@@:10001]2([H:10011])[O+:10002]([H:10026])[H:10027])([H:10024])[H:10025])([H:10022])[H:10023])([H:10020])[H:10021])([H:10018])[H:10019])([H:10012])[H:10013])[H:10015].[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10001\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.C1CCC2(C1)CCC[C@H]2[OH2+].[OH2:21] 20,21=21
σ_C-O > σ^*_O-C C1CCC2(C1)CCC[C@H:21]2[OH2+:20].C1CCC2(C1)CCC[C@H:10]2[OH2+:11]>>C1CCC2(C1)CCC[C@@H-:21]2.C1CCC2(C1)CCC[C@H:10]2[OH2+:20].[OH2+2:11] 10,11=10,20;20,21=21
60

[H:21][OH+:20][C@@H]1CCCC12CCCC2.C1CCC2(C1)CCC[C@H:10]2[OH2+:11]>>[H-:21].C1CCC2(C1)CCC[C@H]2[OH+:20][C@@H:10]3CCCC34CCCC4.[OH2+2:11]

[H:10014][C:10004]1([C:10003]([C:10007]([C:10006]2([C:10005]1([H:10016])[H:10017])[C:10008]([C:10009]([C:10010]([C@@:10001]2([H:10011])[O+:10002]([H:10026])[H:10027])([H:10024])[H:10025])([H:10022])[H:10023])([H:10020])[H:10021])([H:10018])[H:10019])([H:10012])[H:10013])[H:10015].[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('1\tsigma\t2\t2', '10002\tsigma\t10026\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.C1CCC2(C1)CCC[C@H]2[OH2+].[OH2:21] 20,21=21
σ_C-O > σ^*_O-H [H:21][OH+:20][C@@H]1CCCC12CCCC2.C1CCC2(C1)CCC[C@H:10]2[OH2+:11]>>[H-:21].C1CCC2(C1)CCC[C@H]2[OH+:20][C@@H:10]3CCCC34CCCC4.[OH2+2:11] 10,11=10,20;20,21=21
60

C1CCC2(C1)CC[CH2:11][C@H:10]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>[CH2+:11]CCC1(CCCC1)[C@@H:10]([C@@H:20]2CCCC23CCCC3)[OH2+].[OH2:21]

[H:10014][C:10004]1([C:10003]([C:10007]([C:10006]2([C:10005]1([H:10016])[H:10017])[C:10008]([C:10009]([C:10010]([C@@:10001]2([H:10011])[O+:10002]([H:10026])[H:10027])([H:10024])[H:10025])([H:10022])[H:10023])([H:10020])[H:10021])([H:10018])[H:10019])([H:10012])[H:10013])[H:10015].[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('10001\tsigma\t10010\t2', '1\tsigma\t2\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.C1CCC2(C1)CCC[C@H]2[OH2+].[OH2:21] 20,21=21
σ_C-C > σ^*_C-O C1CCC2(C1)CC[CH2:11][C@H:10]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>[CH2+:11]CCC1(CCCC1)[C@@H:10]([C@@H:20]2CCCC23CCCC3)[OH2+].[OH2:21] 10,11=10,20;20,21=21
61

[H:11][C@:10]1(CCCC12CCCC2)[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>[H+:11].C1CCC2(C1)CCC[C@H:20]2[C@:10]3(CCCC34CCCC4)[OH2+].[OH2:21]

[H:10014][C:10004]1([C:10003]([C:10007]([C:10006]2([C:10005]1([H:10016])[H:10017])[C:10008]([C:10009]([C:10010]([C@@:10001]2([H:10011])[O+:10002]([H:10026])[H:10027])([H:10024])[H:10025])([H:10022])[H:10023])([H:10020])[H:10021])([H:10018])[H:10019])([H:10012])[H:10013])[H:10015].[H:14][C:4]1([C:3]([C:7]([C:6]2([C:5]1([H:16])[H:17])[C:8]([C:9]([C:10]([C@@:1]2([H:11])[O+:2]([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])([H:12])[H:13])[H:15]
('1\tsigma\t2\t2', '1\tsigma\t2\t2') ('10001\tsigma\t10011\t2', '1\tsigma\t2\t2')
σ_C-O > σ^*_C-O C1CCC2(C1)CCC[C@H]2[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>C1CCC2(C1)CCC[C@@H+:20]2.C1CCC2(C1)CCC[C@H]2[OH2+].[OH2:21] 20,21=21
σ_C-H > σ^*_C-O [H:11][C@:10]1(CCCC12CCCC2)[OH2+].C1CCC2(C1)CCC[C@H:20]2[OH2+:21]>>[H+:11].C1CCC2(C1)CCC[C@H:20]2[C@:10]3(CCCC34CCCC4)[OH2+].[OH2:21] 10,11=10,20;20,21=21
61

C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1

[H:21][CH:20]1C[CH2:10][C:11]2(C1)CCC[CH+]2>>[H-:21].C1C[CH+][C+:11](C1)C[CH:20]2C[CH2:10]2

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '3\tsigma\t9\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_C-H [H:21][CH:20]1C[CH2:10][C:11]2(C1)CCC[CH+]2>>[H-:21].C1C[CH+][C+:11](C1)C[CH:20]2C[CH2:10]2 10,11=10,20;20,21=21
62

[H:23][CH:22]1C[CH2:10][C:11]2([CH:21]1[H:20])CCC[CH+]2>>[H-:23].[H:20][CH2:10]C[CH:22]=[CH:21][C+:11]1CCC[CH+]1

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '16\tsigma\t5\t2; 3\tsigma\t9\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[CH2:10][C:11]2([CH:21]1[H:20])CCC[CH+]2>>[H-:23].[H:20][CH2:10]C[CH:22]=[CH:21][C+:11]1CCC[CH+]1 10,11=10,20;20,21=21,22;22,23=23
62

[H:23][CH:22]1C[C:11]2(CCC[CH+]2)[CH2:10][CH:21]1[H:20]>>[H-:23].[H:20][CH2:10][CH:21]=[CH:22]C[C+:11]1CCC[CH+]1

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '12\tsigma\t4\t2; 3\tsigma\t9\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_H-C > σ^*_C-H [H:23][CH:22]1C[C:11]2(CCC[CH+]2)[CH2:10][CH:21]1[H:20]>>[H-:23].[H:20][CH2:10][CH:21]=[CH:22]C[C+:11]1CCC[CH+]1 10,11=10,20;20,21=21,22;22,23=23
62

[CH2:20]1[CH2:21]C[C:11]2([CH2:10]1)CCC[CH+]2>>[CH2-:21]C[C+:11]1CCC[CH+]1.[CH2:10]=[CH2:20]

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '4\tsigma\t3\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_C-C [CH2:20]1[CH2:21]C[C:11]2([CH2:10]1)CCC[CH+]2>>[CH2-:21]C[C+:11]1CCC[CH+]1.[CH2:10]=[CH2:20] 10,11=10,20;20,21=21
62

C1CC[C:11]2([CH2:10]1)[CH2:21][CH2:20]C[CH+]2>>[CH2-:21][C+:11]1CCC[CH2:10][CH2:20]C[CH+]1

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '7\tsigma\t6\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_C-C C1CC[C:11]2([CH2:10]1)[CH2:21][CH2:20]C[CH+]2>>[CH2-:21][C+:11]1CCC[CH2:10][CH2:20]C[CH+]1 10,11=10,20;20,21=21
62

[H:20][CH:21]1[CH2:22][CH2:23][CH+][C:11]12[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11]([CH:21]=[CH2:22])[CH+][CH2-:23]

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '18\tsigma\t6\t2; 7\tsigma\t8\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][CH+][C:11]12[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11]([CH:21]=[CH2:22])[CH+][CH2-:23] 10,11=10,20;20,21=21,22;22,23=23
62

[H:20][C+:21]1[CH2:22][CH2:23]C[C:11]12[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11](C[CH2-:23])[C+:21]=[CH2:22]

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '24\tsigma\t2\t2; 8\tsigma\t7\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_H-C > σ^*_C-C [H:20][C+:21]1[CH2:22][CH2:23]C[C:11]12[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11](C[CH2-:23])[C+:21]=[CH2:22] 10,11=10,20;20,21=21,22;22,23=23
62

C1CC[C:11]2([CH2:10]1)CC[CH2:20][CH+:21]2>>[CH:21][C+:11]1CC[CH2:20][CH2:10]CCC1

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '8\tsigma\t2\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_C-C C1CC[C:11]2([CH2:10]1)CC[CH2:20][CH+:21]2>>[CH:21][C+:11]1CC[CH2:20][CH2:10]CCC1 10,11=10,20;20,21=21
62

[H:20][CH:21]1[CH2:22][CH+:23][C:11]2(C1)[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11]([CH:23])C[CH:21]=[CH2:22]

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '20\tsigma\t7\t2; 8\tsigma\t2\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH+:23][C:11]2(C1)[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11]([CH:23])C[CH:21]=[CH2:22] 10,11=10,20;20,21=21,22;22,23=23
62

[H:23][CH:22]1CC[C:11]2([C+:21]1[H:20])[CH2:10]CCC2>>[H-:23].[H:20][CH2:10]CCC[C+:11]1CC[CH:22]=[C+:21]1

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '24\tsigma\t2\t2; 8\tsigma\t22\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_H-C > σ^*_C-H [H:23][CH:22]1CC[C:11]2([C+:21]1[H:20])[CH2:10]CCC2>>[H-:23].[H:20][CH2:10]CCC[C+:11]1CC[CH:22]=[C+:21]1 10,11=10,20;20,21=21,22;22,23=23
62

[H:20][CH:21]1CC[CH+][C:11]12[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11]1[CH-:21]CC[CH+]1

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '18\tsigma\t6\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_H-C [H:20][CH:21]1CC[CH+][C:11]12[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11]1[CH-:21]CC[CH+]1 10,11=10,20;20,21=21
62

[H:20][CH:21]1C[CH+][C:11]2(C1)[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11]1C[CH-:21]C[CH+]1

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '20\tsigma\t7\t2')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-C > σ^*_H-C [H:20][CH:21]1C[CH+][C:11]2(C1)[CH2:10]CCC2>>[H:20][CH2:10]CCC[C+:11]1C[CH-:21]C[CH+]1 10,11=10,20;20,21=21
62

[H:11][CH:10]1CCCC12CCC[CH+:20]2>>[H+:11].C1C[CH:20]2[CH:10]3C2(C1)CCC3

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t14\t2', '2\tp\tNone\t0')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-H > p_C [H:11][CH:10]1CCCC12CCC[CH+:20]2>>[H+:11].C1C[CH:20]2[CH:10]3C2(C1)CCC3 10,11=10,20
62

[H:11][CH:10]1CC[CH+:20]C12CCCC2>>[H+:11].C1CCC2(C1)[CH:20]3[CH:10]2CC3

[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('6\tsigma\t18\t2', '2\tp\tNone\t0')
σ_C-C > p_C C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1 10,11=10,20
σ_C-H > p_C [H:11][CH:10]1CC[CH+:20]C12CCCC2>>[H+:11].C1CCC2(C1)[CH:20]3[CH:10]2CC3 10,11=10,20
62

C1CCC2(C1)CCC[CH+]2.C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1.C1CCC2(C1)CCC[CH+]2

C1CC[C:20]2(C1)CCC[CH+:21]2.C1CC[C:11]2([CH2:10]1)CCC[CH+]2>>[CH:21]CCC[C:20]1(CCCC1)[CH2:10]CCC[C+:11]2CCC[CH+]2

[H:10024][C+:10002]1[C:10008]([C:10007]([C:10006]([C:10001]12[C:10010]([C:10004]([C:10003]([C:10005]2([H:10016])[H:10017])([H:10009])[H:10011])([H:10012])[H:10013])([H:10014])[H:10015])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023].[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '10001\tsigma\t10002\t2')
σ_C-C > p_C C1CCC2(C1)CCC[CH+]2.C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1.C1CCC2(C1)CCC[CH+]2 10,11=10,20
σ_C-C > σ^*_C-C C1CC[C:20]2(C1)CCC[CH+:21]2.C1CC[C:11]2([CH2:10]1)CCC[CH+]2>>[CH:21]CCC[C:20]1(CCCC1)[CH2:10]CCC[C+:11]2CCC[CH+]2 10,11=10,20;20,21=21
63

[H:20][C+:21]1CCC[C:22]12CCC[CH2:23]2.C1CC[C:11]2([CH2:10]1)CCC[CH+]2>>[H:20][CH2:10]CCC[C+:11]1CCC[CH+]1.[CH2-:23]CCC[C:22]1=[C+:21]CCC1

[H:10024][C+:10002]1[C:10008]([C:10007]([C:10006]([C:10001]12[C:10010]([C:10004]([C:10003]([C:10005]2([H:10016])[H:10017])([H:10009])[H:10011])([H:10012])[H:10013])([H:10014])[H:10015])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023].[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '10024\tsigma\t10002\t2; 10001\tsigma\t10005\t2')
σ_C-C > p_C C1CCC2(C1)CCC[CH+]2.C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1.C1CCC2(C1)CCC[CH+]2 10,11=10,20
σ_C-C > σ^*_H-C > σ^*_C-C [H:20][C+:21]1CCC[C:22]12CCC[CH2:23]2.C1CC[C:11]2([CH2:10]1)CCC[CH+]2>>[H:20][CH2:10]CCC[C+:11]1CCC[CH+]1.[CH2-:23]CCC[C:22]1=[C+:21]CCC1 10,11=10,20;20,21=21,22;22,23=23
63

C1CC[C:21]2([CH2:20]1)CCC[CH+]2.C1CC[C:11]2([CH2:10]1)CCC[CH+]2>>C1C[CH+][C-:21](C1)CCC[CH2:20][CH2:10]CCC[C+:11]2CCC[CH+]2

[H:10024][C+:10002]1[C:10008]([C:10007]([C:10006]([C:10001]12[C:10010]([C:10004]([C:10003]([C:10005]2([H:10016])[H:10017])([H:10009])[H:10011])([H:10012])[H:10013])([H:10014])[H:10015])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023].[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10\tsigma\t1\t2', '10010\tsigma\t10001\t2')
σ_C-C > p_C C1CCC2(C1)CCC[CH+]2.C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1.C1CCC2(C1)CCC[CH+]2 10,11=10,20
σ_C-C > σ^*_C-C C1CC[C:21]2([CH2:20]1)CCC[CH+]2.C1CC[C:11]2([CH2:10]1)CCC[CH+]2>>C1C[CH+][C-:21](C1)CCC[CH2:20][CH2:10]CCC[C+:11]2CCC[CH+]2 10,11=10,20;20,21=21
63

C1CCC2(C1)CC[CH2:11][CH+:10]2.C1CCC2(C1)CCC[CH+:20]2>>[CH2+:11]CCC1(CCCC1)[CH+:10][CH:20]2CCCC23CCCC3

[H:10024][C+:10002]1[C:10008]([C:10007]([C:10006]([C:10001]12[C:10010]([C:10004]([C:10003]([C:10005]2([H:10016])[H:10017])([H:10009])[H:10011])([H:10012])[H:10013])([H:10014])[H:10015])([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023].[H:24][C+:2]1[C:8]([C:7]([C:6]([C:1]12[C:10]([C:4]([C:3]([C:5]2([H:16])[H:17])([H:9])[H:11])([H:12])[H:13])([H:14])[H:15])([H:18])[H:19])([H:20])[H:21])([H:22])[H:23]
('10\tsigma\t1\t2', '2\tp\tNone\t0') ('10002\tsigma\t10008\t2', '2\tp\tNone\t0')
σ_C-C > p_C C1CCC2(C1)CCC[CH+]2.C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2>>C1CC[C+:11]2CCC[CH:20]2[CH2:10]1.C1CCC2(C1)CCC[CH+]2 10,11=10,20
σ_C-C > p_C C1CCC2(C1)CC[CH2:11][CH+:10]2.C1CCC2(C1)CCC[CH+:20]2>>[CH2+:11]CCC1(CCCC1)[CH+:10][CH:20]2CCCC23CCCC3 10,11=10,20
64

[H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2

[H:20][C@:21]12CCCC[C+]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C+]2CCC[C@-:21]2C1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][C@:21]12CCCC[C+]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C+]2CCC[C@-:21]2C1 10=20;20,21=21
65

[H:20][CH:21]1CCC[C+]2[C@:22]1(CCC2)[H:23].OP(=O)(O)[O-:10]>>[H-:23].[H:20][O:10]P(=O)(O)O.C1C[CH:21]=[C@:22]2CCC[C+]2C1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '16\tsigma\t2\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC[C+]2[C@:22]1(CCC2)[H:23].OP(=O)(O)[O-:10]>>[H-:23].[H:20][O:10]P(=O)(O)O.C1C[CH:21]=[C@:22]2CCC[C+]2C1 10=20;20,21=21,22;22,23=23
65

C1CC[C+]2CCC[C@H:21]2[CH2:20]1.OP(=O)(O)[O-:10]>>C1C[C@@H-:21][C+](C1)CCC[CH2:20][O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '2\tsigma\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-C C1CC[C+]2CCC[C@H:21]2[CH2:20]1.OP(=O)(O)[O-:10]>>C1C[C@@H-:21][C+](C1)CCC[CH2:20][O:10]P(=O)(O)O 10=20;20,21=21
65

[CH2:21]1CC[C+]2CCC[C@H]2[CH2:20]1.OP(=O)(O)[O-:10]>>[CH2-:21]CC[C+]1CCC[C@H]1[CH2:20][O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '2\tsigma\t6\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-C [CH2:21]1CC[C+]2CCC[C@H]2[CH2:20]1.OP(=O)(O)[O-:10]>>[CH2-:21]CC[C+]1CCC[C@H]1[CH2:20][O:10]P(=O)(O)O 10=20;20,21=21
65

[H:20][CH:21]1CC[C+]2CCC[C@H]2[CH:22]1[H:23].OP(=O)(O)[O-:10]>>[H-:23].[H:20][O:10]P(=O)(O)O.C1C[C@H]2[CH:22]=[CH:21]CC[C+]2C1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '18\tsigma\t6\t2; 2\tsigma\t16\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[C+]2CCC[C@H]2[CH:22]1[H:23].OP(=O)(O)[O-:10]>>[H-:23].[H:20][O:10]P(=O)(O)O.C1C[C@H]2[CH:22]=[CH:21]CC[C+]2C1 10=20;20,21=21,22;22,23=23
65

[H:20][CH:21]1[CH2:22][CH2:23]C[C+]2[C@H]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]C[C+]1CCC[C@H]1[CH:21]=[CH2:22]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '16\tsigma\t2\t2; 6\tsigma\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C+]2[C@H]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]C[C+]1CCC[C@H]1[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
65

[H:20][C@:21]12CCCC[C+:22]1[CH2:23]CC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]CC[C@@:21]1=[C+:22]CCCC1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]12CCCC[C+:22]1[CH2:23]CC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]CC[C@@:21]1=[C+:22]CCCC1 10=20;20,21=21,22;22,23=23
65

C1CC[C+:20]2CCC[C@H]2C1.OP(=O)(O)[O-:10]>>C1CC[C:20]2(CCC[C@H]2C1)[O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > p_C C1CC[C+:20]2CCC[C@H]2C1.OP(=O)(O)[O-:10]>>C1CC[C:20]2(CCC[C@H]2C1)[O:10]P(=O)(O)O 10=20
65

[H:20][CH:21]1CCC[C@H]2[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1C[CH:21]=[C:22]2CCC[C@H]2C1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '22\tsigma\t8\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][CH:21]1CCC[C@H]2[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1C[CH:21]=[C:22]2CCC[C@H]2C1 10=20;20,21=21,22
65

C1CC[C+:21]2[CH2:20]CC[C@H]2C1.OP(=O)(O)[O-:10]>>C1CC[C@@H]([C:21]C1)CC[CH2:20][O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '9\tsigma\t3\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-C C1CC[C+:21]2[CH2:20]CC[C@H]2C1.OP(=O)(O)[O-:10]>>C1CC[C@@H]([C:21]C1)CC[CH2:20][O:10]P(=O)(O)O 10=20;20,21=21
65

C1CC[C+]2[CH2:20][CH2:21]C[C@H]2C1.OP(=O)(O)[O-:10]>>[CH2-:21]C[C@H]1CCCC[C+]1[CH2:20][O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-C C1CC[C+]2[CH2:20][CH2:21]C[C@H]2C1.OP(=O)(O)[O-:10]>>[CH2-:21]C[C@H]1CCCC[C+]1[CH2:20][O:10]P(=O)(O)O 10=20;20,21=21
65

[H:20][CH:21]1C[C@H]2CCCC[C+]2[CH:22]1[H:23].OP(=O)(O)[O-:10]>>[H-:23].[H:20][O:10]P(=O)(O)O.C1CC[C+]2[CH:22]=[CH:21]C[C@H]2C1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '26\tsigma\t10\t2; 9\tsigma\t24\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1C[C@H]2CCCC[C+]2[CH:22]1[H:23].OP(=O)(O)[O-:10]>>[H-:23].[H:20][O:10]P(=O)(O)O.C1CC[C+]2[CH:22]=[CH:21]C[C@H]2C1 10=20;20,21=21,22;22,23=23
65

[H:20][CH:21]1[CH2:22][CH2:23][C@@H]2[C+]1CCCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23][C@H]1CCCC[C+]1[CH:21]=[CH2:22]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '24\tsigma\t9\t2; 10\tsigma\t11\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C@@H]2[C+]1CCCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23][C@H]1CCCC[C+]1[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
65

[H:20][CH:21]1CC[C@@H]2CCC[C+]2C1.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1C[C@H]2CC[CH-:21]C[C+]2C1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '20\tsigma\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@H]2CCC[C+]2C1.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1C[C@H]2CC[CH-:21]C[C+]2C1 10=20;20,21=21
65

[H:20][CH:21]1CC[C@@H]2[C+]1CCCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C+]2[CH-:21]CC[C@H]2C1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '24\tsigma\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][CH:21]1CC[C@@H]2[C+]1CCCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C+]2[CH-:21]CC[C@H]2C1 10=20;20,21=21
65

[H:20][CH:21]1CC[C+]2[C@@H]1CCCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C+]2CC[CH-:21][C@H]2C1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '28\tsigma\t11\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][CH:21]1CC[C+]2[C@@H]1CCCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C+]2CC[CH-:21][C@H]2C1 10=20;20,21=21
65

[H:20][C@:21]12C[CH2:10][CH2:11]C[C+:22]1CCC2.OP(=O)(O)[O-]>>[H:20][CH2:10]C[C@:21]1=[C:22](CCC1)C[CH2+:11].OP(=O)(O)[O-]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('6\tsigma\t7\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]12C[CH2:10][CH2:11]C[C+:22]1CCC2.OP(=O)(O)[O-]>>[H:20][CH2:10]C[C@:21]1=[C:22](CCC1)C[CH2+:11].OP(=O)(O)[O-] 10,11=10,20;20,21=21,22
65

[H:20][C@:21]12CCCC[C+:22]1CCC2.[OH:10][P:11](=O)(O)[O-]>>[H:20][OH:10].C1CC[C:22]2=[C@:21](C1)CCC2.O[P+:11](=O)[O-]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('12\tsigma\t13\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
σ_O-P > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.[OH:10][P:11](=O)(O)[O-]>>[H:20][OH:10].C1CC[C:22]2=[C@:21](C1)CCC2.O[P+:11](=O)[O-] 10,11=10,20;20,21=21,22
65

[H:20][C@:21]12CCCC[C+:22]1CCC2.[OH:12][P:11](=[O:10])(O)[O-]>>[H:20][O:10][P:11](=[OH+:12])(O)[O-].C1CC[C:22]2=[C@:21](C1)CCC2

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('14\tpi\t13\t2; 12\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
n_O > π_O=P > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.[OH:12][P:11](=[O:10])(O)[O-]>>[H:20][O:10][P:11](=[OH+:12])(O)[O-].C1CC[C:22]2=[C@:21](C1)CCC2 10,11=10,20;12=11;20,21=21,22
65

[H:20][C@:21]12CCCC[C+:22]1CCC2.O[P:11](=[O:10])(O)[O-]>>[H:20][O:10][P+:11](O)(O)[O-].C1CC[C:22]2=[C@:21](C1)CCC2

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('14\tpi\t13\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@:21](C1)CCC2 10=20;20,21=21,22
π_O=P > σ^*_H-C > p_C [H:20][C@:21]12CCCC[C+:22]1CCC2.O[P:11](=[O:10])(O)[O-]>>[H:20][O:10][P+:11](O)(O)[O-].C1CC[C:22]2=[C@:21](C1)CCC2 10,11=10,20;20,21=21,22
65

[H:21][C@@:20]12CCCC[C+]1CCC2.OP(=O)(O)[O-:10]>>[H-:21].C1CC[C@@:20]2(CCC[C+]2C1)[O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-H [H:21][C@@:20]12CCCC[C+]1CCC2.OP(=O)(O)[O-:10]>>[H-:21].C1CC[C@@:20]2(CCC[C+]2C1)[O:10]P(=O)(O)O 10=20;20,21=21
68

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '16\tsigma\t2\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CCC[C+]2[C@@:22]1(CCC2)[H:23].OP(=O)(O)[O-:10]>>[H-:23].[H:20][O:10]P(=O)(O)O.C1C[CH:21]=[C@@:22]2CCC[C+]2C1 10=20;20,21=21,22;22,23=23
68

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '18\tsigma\t6\t2; 2\tsigma\t16\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][CH:21]1CC[C+]2CCC[C@@H]2[CH:22]1[H:23].OP(=O)(O)[O-:10]>>[H-:23].[H:20][O:10]P(=O)(O)O.C1C[C@@H]2[CH:22]=[CH:21]CC[C+]2C1 10=20;20,21=21,22;22,23=23
68

[H:21][CH:20]1CC[C+]2CCC[C@@H]2C1.OP(=O)(O)[O-:10]>>[H-:21].C1C[C@@H]2C[CH:20](CC[C+]2C1)[O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '6\tsigma\t18\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-H [H:21][CH:20]1CC[C+]2CCC[C@@H]2C1.OP(=O)(O)[O-:10]>>[H-:21].C1C[C@@H]2C[CH:20](CC[C+]2C1)[O:10]P(=O)(O)O 10=20;20,21=21
68

[CH2:21]1[CH2:20]C[C+]2CCC[C@@H]2C1.OP(=O)(O)[O-:10]>>[CH2-:21]C[C@H]1CCC[C+]1C[CH2:20][O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '7\tsigma\t6\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-C [CH2:21]1[CH2:20]C[C+]2CCC[C@@H]2C1.OP(=O)(O)[O-:10]>>[CH2-:21]C[C@H]1CCC[C+]1C[CH2:20][O:10]P(=O)(O)O 10=20;20,21=21
68

[H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]2[C+]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]C[C@H]1CCC[C+]1[CH:21]=[CH2:22]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '22\tsigma\t8\t2; 7\tsigma\t6\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[C@@H]2[C+]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]C[C@H]1CCC[C+]1[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
68

[H:20][C@@:21]12CCC[CH2:23][C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]CCC[C@@:21]1=[C+:22]CCC1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tsigma\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]12CCC[CH2:23][C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]CCC[C@@:21]1=[C+:22]CCC1 10=20;20,21=21,22;22,23=23
68

[H:20][CH:21]1CC[C@H]2[C+:22]1[CH2:23]CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]CCC[C@H]1CC[CH:21]=[C+:22]1

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '24\tsigma\t9\t2; 3\tsigma\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1CC[C@H]2[C+:22]1[CH2:23]CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]CCC[C@H]1CC[CH:21]=[C+:22]1 10=20;20,21=21,22;22,23=23
68

C1CC[C+:20]2CCC[C@@H:21]2C1.OP(=O)(O)[O-:10]>>C1CC[C+:20](CCC[C@H-:21]C1)[O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-C C1CC[C+:20]2CCC[C@@H:21]2C1.OP(=O)(O)[O-:10]>>C1CC[C+:20](CCC[C@H-:21]C1)[O:10]P(=O)(O)O 10=20;20,21=21
68

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tsigma\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]12CCCC[C+:22]1[CH2:23]CC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23]CC[C@:21]1=[C+:22]CCCC1 10=20;20,21=21,22;22,23=23
68

C1CC[C+]2[CH2:21][CH2:20]C[C@@H]2C1.OP(=O)(O)[O-:10]>>[CH2-:21][C+]1CCCC[C@H]1C[CH2:20][O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '10\tsigma\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-C C1CC[C+]2[CH2:21][CH2:20]C[C@@H]2C1.OP(=O)(O)[O-:10]>>[CH2-:21][C+]1CCCC[C@H]1C[CH2:20][O:10]P(=O)(O)O 10=20;20,21=21
68

[H:20][CH:21]1[CH2:22][CH2:23][C+]2[C@H]1CCCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23][C+]1CCCC[C@H]1[CH:21]=[CH2:22]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '28\tsigma\t11\t2; 10\tsigma\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23][C+]2[C@H]1CCCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.[CH2-:23][C+]1CCCC[C@H]1[CH:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
68

C1CC[C+]2CC[CH2:20][C@@H:21]2C1.OP(=O)(O)[O-:10]>>C1CC[C+]([C@H-:21]C1)CC[CH2:20][O:10]P(=O)(O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '11\tsigma\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_C-C C1CC[C+]2CC[CH2:20][C@@H:21]2C1.OP(=O)(O)[O-:10]>>C1CC[C+]([C@H-:21]C1)CC[CH2:20][O:10]P(=O)(O)O 10=20;20,21=21
68

C1CC[C+]2CCC[C@@H]2C1.[OH:20][P:21](=O)(O)[O-:10]>>C1CC[C+]2CCC[C@@H]2C1.[OH:20][O:10][P-:21](=O)O

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_O-P C1CC[C+]2CCC[C@@H]2C1.[OH:20][P:21](=O)(O)[O-:10]>>C1CC[C+]2CCC[C@@H]2C1.[OH:20][O:10][P-:21](=O)O 10=20;20,21=21
68

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('1\tsp3\tNone\t2', '20\tsigma\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][CH:21]1CC[C@H]2CCC[C+]2C1.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1C[C@@H]2CC[CH-:21]C[C+]2C1 10=20;20,21=21
68

[H:20][C@@:21]12[CH2:11][CH2:10]CC[C+:22]1CCC2.OP(=O)(O)[O-]>>[H:20][CH2:10]CC[C:22]1=[C@:21](CCC1)[CH2+:11].OP(=O)(O)[O-]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('6\tsigma\t2\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]12[CH2:11][CH2:10]CC[C+:22]1CCC2.OP(=O)(O)[O-]>>[H:20][CH2:10]CC[C:22]1=[C@:21](CCC1)[CH2+:11].OP(=O)(O)[O-] 10,11=10,20;20,21=21,22
68

[H:20][C@@:21]12CCCC[C+:22]1[CH2:11][CH2:10]C2.OP(=O)(O)[O-]>>[H:20][CH2:10]C[C@:21]1=[C:22](CCCC1)[CH2+:11].OP(=O)(O)[O-]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('10\tsigma\t9\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1[CH2:11][CH2:10]C2.OP(=O)(O)[O-]>>[H:20][CH2:10]C[C@:21]1=[C:22](CCCC1)[CH2+:11].OP(=O)(O)[O-] 10,11=10,20;20,21=21,22
68

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('14\tpi\t13\t2; 12\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
n_O > π_O=P > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.[OH:12][P:11](=[O:10])(O)[O-]>>[H:20][O:10][P:11](=[OH+:12])(O)[O-].C1CC[C:22]2=[C@@:21](C1)CCC2 10,11=10,20;12=11;20,21=21,22
68

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('14\tpi\t13\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
π_O=P > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.O[P:11](=[O:10])(O)[O-]>>[H:20][O:10][P+:11](O)(O)[O-].C1CC[C:22]2=[C@@:21](C1)CCC2 10,11=10,20;20,21=21,22
68

[H:10][CH:11]1CCC[C+:22]2[C@@:21]1(CCC2)[H:20].OP(=O)(O)[O-]>>[H:10][H:20].C1C[CH+:11][C@@:21]2=[C:22](C1)CCC2.OP(=O)(O)[O-]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('16\tsigma\t2\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][CH:11]1CCC[C+:22]2[C@@:21]1(CCC2)[H:20].OP(=O)(O)[O-]>>[H:10][H:20].C1C[CH+:11][C@@:21]2=[C:22](C1)CCC2.OP(=O)(O)[O-] 10,11=10,20;20,21=21,22
68

[H:10][CH:11]1C[C+:22]2CCCC[C@:21]2(C1)[H:20].OP(=O)(O)[O-]>>[H:20][H:10].C1CC[C:22]2=[C@@:21](C1)C[CH+:11]C2.OP(=O)(O)[O-]

[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('26\tsigma\t10\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][CH:11]1C[C+:22]2CCCC[C@:21]2(C1)[H:20].OP(=O)(O)[O-]>>[H:20][H:10].C1CC[C:22]2=[C@@:21](C1)C[CH+:11]C2.OP(=O)(O)[O-] 10,11=10,20;20,21=21,22
68

[H:20][C@@:21]12CCCC[C+:22]1CCC2.C1CC[C+]2CCC[C@@H]2C1.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C+]2CCC[C@@H]2C1.C1CC[C:22]2=[C@@:21](C1)CCC2

[H:20][C@@:21]12CCCC[C+:22]1CCC2.C1CC[C+]2CC[CH2:11][C@@H:10]2C1.OP(=O)(O)[O-]>>[H][C@@:10]1(CCCC[C+]1CC[CH2+:11])[H:20].C1CC[C:22]2=[C@@:21](C1)CCC2.OP(=O)(O)[O-]

[H:10022][C:10008]1([C+:10003]2[C:10009]([C:10010]([C:10011]([C@@:10004]2([C:10002]([C:10006]([C:10007]1([H:10020])[H:10021])([H:10018])[H:10019])([H:10016])[H:10017])[H:10005])([H:10028])[H:10029])([H:10026])[H:10027])([H:10024])[H:10025])[H:10023].[H:22][C:8]1([C+:3]2[C:9]([C:10]([C:11]([C@@:4]2([C:2]([C:6]([C:7]1([H:20])[H:21])([H:18])[H:19])([H:16])[H:17])[H:5])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])[H:23].[H:30][O:12][P:13](=[O:14])([O-:1])[O:15][H:31]
('1\tsp3\tNone\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0') ('10004\tsigma\t10011\t2', '5\tsigma\t4\t2; 3\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.C1CC[C+]2CCC[C@@H]2C1.OP(=O)(O)[O-:10]>>[H:20][O:10]P(=O)(O)O.C1CC[C+]2CCC[C@@H]2C1.C1CC[C:22]2=[C@@:21](C1)CCC2 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]12CCCC[C+:22]1CCC2.C1CC[C+]2CC[CH2:11][C@@H:10]2C1.OP(=O)(O)[O-]>>[H][C@@:10]1(CCCC[C+]1CC[CH2+:11])[H:20].C1CC[C:22]2=[C@@:21](C1)CCC2.OP(=O)(O)[O-] 10,11=10,20;20,21=21,22
70

[CH3:20][CH:21]=[O:10].[OH3+]>>[CH3:20][O+:10]=[CH-:21].[OH3+]

[H:10][C:4](=[O:2])[C:1]([H:7])([H:8])[H:9].[H:3][O+:20]([H:5])[H:6]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC=[O:10]>>[H:20][O+:10]=CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH:21]=[O:10].[OH3+]>>[CH3:20][O+:10]=[CH-:21].[OH3+] 10=20;20,21=21
71

[CH3:21][CH:20]=[O:10].[OH3+]>>[CH3-:21].[CH:20]#[O+:10].[OH3+]

[H:10][C:4](=[O:2])[C:1]([H:7])([H:8])[H:9].[H:3][O+:20]([H:5])[H:6]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC=[O:10]>>[H:20][O+:10]=CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH:20]=[O:10].[OH3+]>>[CH3-:21].[CH:20]#[O+:10].[OH3+] 10=20;20,21=21
71

[H:21][C:20](=[O:10])C.[OH3+]>>[H-:21].C[C:20]#[O+:10].[OH3+]

[H:10][C:4](=[O:2])[C:1]([H:7])([H:8])[H:9].[H:3][O+:20]([H:5])[H:6]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '4\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC=[O:10]>>[H:20][O+:10]=CC.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C:20](=[O:10])C.[OH3+]>>[H-:21].C[C:20]#[O+:10].[OH3+] 10=20;20,21=21
71

[H:20][OH2+:21].CC=O.CC=[O:10]>>[H:20][O+:10]=CC.CC=O.[OH2:21]

C[CH:21]=[O:20].CC=[O:10].[OH3+]>>C[CH-:21][O:20][O+:10]=CC.[OH3+]

[H:10010][C:10004](=[O:10002])[C:10001]([H:10007])([H:10008])[H:10009].[H:10][C:4](=[O:2])[C:1]([H:7])([H:8])[H:9].[H:3][O+:20]([H:5])[H:6]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('2\tsp2\tNone\t2', '10002\tpi\t10004\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC=O.CC=[O:10]>>[H:20][O+:10]=CC.CC=O.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C C[CH:21]=[O:20].CC=[O:10].[OH3+]>>C[CH-:21][O:20][O+:10]=CC.[OH3+] 10=20;20,21=21
72

[H:20][OH2+:21].CC=[O:10].[OH3+]>>[H:20][O+:10]=CC.[OH3+].[OH2:21]

[H:11][OH2+:10].[H:20][OH2+:21].CC=O>>[H+:11].[H:20][OH2+:10].CC=O.[OH2:21]

[H:10][C:4](=[O:2])[C:1]([H:7])([H:8])[H:9].[H:10003][O+:10020]([H:10005])[H:10006].[H:3][O+:20]([H:5])[H:6]
('2\tsp2\tNone\t2', '3\tsigma\t20\t2') ('10020\tsigma\t10003\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC=[O:10].[OH3+]>>[H:20][O+:10]=CC.[OH3+].[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CC=O>>[H+:11].[H:20][OH2+:10].CC=O.[OH2:21] 10,11=10,20;20,21=21
73

[H:20][CH2:21][CH:22]=[OH+:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[CH:22][OH:23]

[H:21][CH2:20]C=[OH+].[OH2:10]>>[H-:21].[CH2:20](C=[OH+])[OH2+:10]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[OH+:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[CH:22][OH:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-H [H:21][CH2:20]C=[OH+].[OH2:10]>>[H-:21].[CH2:20](C=[OH+])[OH2+:10] 10=20;20,21=21
74

[CH3:20][CH:21]=[OH+].[OH2:10]>>[CH3:20][OH2+:10].[CH-:21]=[OH+]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[OH+:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[CH:22][OH:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:20][CH:21]=[OH+].[OH2:10]>>[CH3:20][OH2+:10].[CH-:21]=[OH+] 10=20;20,21=21
74

[CH3:21][CH:20]=[OH+].[OH2:10]>>[CH3-:21].[CH:20](=[OH+])[OH2+:10]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[OH+:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[CH:22][OH:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_C-C [CH3:21][CH:20]=[OH+].[OH2:10]>>[CH3-:21].[CH:20](=[OH+])[OH2+:10] 10=20;20,21=21
74

[H:23][C:22](=[O+:21][H:20])C.[OH2:10]>>[H-:23].[H:20][OH2+:10].C[C:22]#[O+:21]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '9\tsigma\t2\t2; 1\tsigma\t8\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[OH+:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[CH:22][OH:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O > σ^*_C-H [H:23][C:22](=[O+:21][H:20])C.[OH2:10]>>[H-:23].[H:20][OH2+:10].C[C:22]#[O+:21] 10=20;20,21=21,22;22,23=23
74

[H:21][O+:20]=CC.[OH2:10]>>[H-:21].CC=[O+:20][OH2+:10]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '2\tsigma\t9\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[OH+:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[CH:22][OH:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_O-H [H:21][O+:20]=CC.[OH2:10]>>[H-:21].CC=[O+:20][OH2+:10] 10=20;20,21=21
74

[H:20][O+:21]=CC.[OH2:10]>>[H:20][OH2+:10].CC=[O:21]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '4\tsigma\t3\t2; 1\tpi\t2\t2') ('7\tsp3\tNone\t2', '9\tsigma\t2\t2')
n_O > σ^*_H-C > π^*_C=O [H:20][CH2:21][CH:22]=[OH+:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[CH:22][OH:23] 10=20;20,21=21,22;22,23=23
n_O > σ^*_H-O [H:20][O+:21]=CC.[OH2:10]>>[H:20][OH2+:10].CC=[O:21] 10=20;20,21=21
74

[H:23][CH2:22][CH:21]=[OH+:20].[OH2:10]>>[H-:23].[CH2:22]=[CH:21][OH+:20][OH2+:10]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t4\t2')
n_O > π^*_C=O C[CH:20]=[OH+:21].[OH2:10]>>C[CH:20]([OH2+:10])[OH:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][CH2:22][CH:21]=[OH+:20].[OH2:10]>>[H-:23].[CH2:22]=[CH:21][OH+:20][OH2+:10] 10=20;20,21=21,22;22,23=23
77

[H:20][O+:21]=[CH:22][CH3:23].[OH2:10]>>[H:20][OH2+:10].[CH3-:23].[CH:22]#[O+:21]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '9\tsigma\t2\t2; 1\tsigma\t3\t2')
n_O > π^*_C=O C[CH:20]=[OH+:21].[OH2:10]>>C[CH:20]([OH2+:10])[OH:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O+:21]=[CH:22][CH3:23].[OH2:10]>>[H:20][OH2+:10].[CH3-:23].[CH:22]#[O+:21] 10=20;20,21=21,22;22,23=23
77

C[CH:21]=[OH+:20].[OH2:10]>>C[CH-:21][OH+:20][OH2+:10]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π^*_C=O C[CH:20]=[OH+:21].[OH2:10]>>C[CH:20]([OH2+:10])[OH:21] 10=20;20,21=21
n_O > π^*_O=C C[CH:21]=[OH+:20].[OH2:10]>>C[CH-:21][OH+:20][OH2+:10] 10=20;20,21=21
77

[H:20][CH2:21]C=[OH+].[OH2:10]>>[H:20][OH2+:10].[CH2-:21]C=[OH+]

[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > π^*_C=O C[CH:20]=[OH+:21].[OH2:10]>>C[CH:20]([OH2+:10])[OH:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C=[OH+].[OH2:10]>>[H:20][OH2+:10].[CH2-:21]C=[OH+] 10=20;20,21=21
77

CC=[OH+].C[CH:20]=[OH+:21].[OH2:10]>>CC=[OH+].C[CH:20]([OH2+:10])[OH:21]

C[CH:11]=[OH+:10].C[CH:20]=[OH+:21].O>>C[CH+:11][OH+:10][CH:20](C)[OH:21].O

[H:10008][C:10001](=[O+:10002][H:10009])[C:10003]([H:10004])([H:10005])[H:10006].[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC=[OH+].C[CH:20]=[OH+:21].[OH2:10]>>CC=[OH+].C[CH:20]([OH2+:10])[OH:21] 10=20;20,21=21
π_O=C > π^*_C=O C[CH:11]=[OH+:10].C[CH:20]=[OH+:21].O>>C[CH+:11][OH+:10][CH:20](C)[OH:21].O 10,11=10,20;20,21=21
79

[H:11][O+:10]=CC.C[CH:20]=[OH+:21].O>>[H+:11].CC=[O+:10][CH:20](C)[OH:21].O

[H:10008][C:10001](=[O+:10002][H:10009])[C:10003]([H:10004])([H:10005])[H:10006].[H:8][C:1](=[O+:2][H:9])[C:3]([H:4])([H:5])[H:6].[H:10][O:7][H:11]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsigma\t10009\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC=[OH+].C[CH:20]=[OH+:21].[OH2:10]>>CC=[OH+].C[CH:20]([OH2+:10])[OH:21] 10=20;20,21=21
σ_O-H > π^*_C=O [H:11][O+:10]=CC.C[CH:20]=[OH+:21].O>>[H+:11].CC=[O+:10][CH:20](C)[OH:21].O 10,11=10,20;20,21=21
79

[CH2:10]=[CH:11][OH:12].[Br:20][Br:21]>>[CH2:10]([CH:11]=[OH+:12])[Br:20].[Br-:21]

[H:11][CH:10]=CO.[Br:20][Br:21]>>[H+:11].C(=[CH:10][Br:20])O.[Br-:21]

[H:6][C:3](=[C:1]([H:8])[O:2][H:9])[H:7].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tsigma\t6\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br [CH2:10]=[CH:11][OH:12].[Br:20][Br:21]>>[CH2:10]([CH:11]=[OH+:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_C-H > σ^*_Br-Br [H:11][CH:10]=CO.[Br:20][Br:21]>>[H+:11].C(=[CH:10][Br:20])O.[Br-:21] 10,11=10,20;20,21=21
80

[CH2:11]=[CH:10]O.[Br:20][Br:21]>>[CH2+:11][CH:10](O)[Br:20].[Br-:21]

[H:6][C:3](=[C:1]([H:8])[O:2][H:9])[H:7].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('1\tpi\t3\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br [CH2:10]=[CH:11][OH:12].[Br:20][Br:21]>>[CH2:10]([CH:11]=[OH+:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_Br-Br [CH2:11]=[CH:10]O.[Br:20][Br:21]>>[CH2+:11][CH:10](O)[Br:20].[Br-:21] 10,11=10,20;20,21=21
80

[H:13][O:12][CH:11]=[CH2:10].[Br:20][Br:21]>>[H+:13].[CH2:10]([CH:11]=[O:12])[Br:20].[Br-:21]

[H:6][C:3](=[C:1]([H:8])[O:2][H:9])[H:7].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsigma\t9\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br [CH2:10]=[CH:11][OH:12].[Br:20][Br:21]>>[CH2:10]([CH:11]=[OH+:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_O-H > π_C=C > σ^*_Br-Br [H:13][O:12][CH:11]=[CH2:10].[Br:20][Br:21]>>[H+:13].[CH2:10]([CH:11]=[O:12])[Br:20].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
80

C=C[OH:10].[Br:20][Br:21]>>C=C[OH+:10][Br:20].[Br-:21]

[H:6][C:3](=[C:1]([H:8])[O:2][H:9])[H:7].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('2\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br [CH2:10]=[CH:11][OH:12].[Br:20][Br:21]>>[CH2:10]([CH:11]=[OH+:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_Br-Br C=C[OH:10].[Br:20][Br:21]>>C=C[OH+:10][Br:20].[Br-:21] 10=20;20,21=21
80

[H:10][CH:11]=CO.[Br:20][Br:21]>>[H:10][Br:20].[CH+:11]=CO.[Br-:21]

[H:6][C:3](=[C:1]([H:8])[O:2][H:9])[H:7].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('6\tsigma\t3\t2', '4\tsigma\t5\t2')
n_O > π_C=C > σ^*_Br-Br [CH2:10]=[CH:11][OH:12].[Br:20][Br:21]>>[CH2:10]([CH:11]=[OH+:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_Br-Br [H:10][CH:11]=CO.[Br:20][Br:21]>>[H:10][Br:20].[CH+:11]=CO.[Br-:21] 10,11=10,20;20,21=21
80

C=CO.[CH2:10]=[CH:11][OH:12].[Br:20][Br:21]>>C=CO.[CH2:10]([CH:11]=[OH+:12])[Br:20].[Br-:21]

[H:21][CH:20]=CO.[CH2:10]=[CH:11][OH:12].BrBr>>[H-:21].[CH2:10]([CH:20]=CO)[CH:11]=[OH+:12].BrBr

[H:10006][C:10003](=[C:10001]([H:10008])[O:10002][H:10009])[H:10007].[H:6][C:3](=[C:1]([H:8])[O:2][H:9])[H:7].[Br:4][Br:5]
('3\tpi\t1\t2; 2\tsp3\tNone\t2', '4\tsigma\t5\t2') ('3\tpi\t1\t2; 2\tsp3\tNone\t2', '10003\tsigma\t10006\t2')
n_O > π_C=C > σ^*_Br-Br C=CO.[CH2:10]=[CH:11][OH:12].[Br:20][Br:21]>>C=CO.[CH2:10]([CH:11]=[OH+:12])[Br:20].[Br-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-H [H:21][CH:20]=CO.[CH2:10]=[CH:11][OH:12].BrBr>>[H-:21].[CH2:10]([CH:20]=CO)[CH:11]=[OH+:12].BrBr 10,11=10,20;12=11;20,21=21
81

[H:20][C:21](=[O+:22][H:23])CBr.[OH2:10]>>[H-:23].[H:20][OH2+:10].C([C:21]#[O+:22])Br

[H:7][C:4](=[O+:1][H:2])[C:5]([H:8])([H:9])[Br:6].[H:10][O:3][H:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t4\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O+:21]=CCBr.[OH2:10]>>[H:20][OH2+:10].C(C=[O:21])Br 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-H [H:20][C:21](=[O+:22][H:23])CBr.[OH2:10]>>[H-:23].[H:20][OH2+:10].C([C:21]#[O+:22])Br 10=20;20,21=21,22;22,23=23
83

[H:21][CH:20](C=[OH+])Br.[OH2:10]>>[H-:21].C(=[OH+])[CH:20]([OH2+:10])Br

[H:7][C:4](=[O+:1][H:2])[C:5]([H:8])([H:9])[Br:6].[H:10][O:3][H:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=CCBr.[OH2:10]>>[H:20][OH2+:10].C(C=[O:21])Br 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C=[OH+])Br.[OH2:10]>>[H-:21].C(=[OH+])[CH:20]([OH2+:10])Br 10=20;20,21=21
83

[H:20][O+:21]=[CH:11][CH2:10]Br.O>>[H:20][CH2:10]Br.[CH+:11]=[O:21].O

[H:7][C:4](=[O+:1][H:2])[C:5]([H:8])([H:9])[Br:6].[H:10][O:3][H:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=CCBr.[OH2:10]>>[H:20][OH2+:10].C(C=[O:21])Br 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=[CH:11][CH2:10]Br.O>>[H:20][CH2:10]Br.[CH+:11]=[O:21].O 10,11=10,20;20,21=21
83

[H:20][O+:21]=C[CH2:11][Br:10].O>>[H:20][Br:10].[CH2+:11]C=[O:21].O

[H:7][C:4](=[O+:1][H:2])[C:5]([H:8])([H:9])[Br:6].[H:10][O:3][H:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=CCBr.[OH2:10]>>[H:20][OH2+:10].C(C=[O:21])Br 10=20;20,21=21
σ_Br-C > σ^*_H-O [H:20][O+:21]=C[CH2:11][Br:10].O>>[H:20][Br:10].[CH2+:11]C=[O:21].O 10,11=10,20;20,21=21
83

[H:20][O+:21]=CCBr.C(C=[OH+])Br.[OH2:10]>>[H:20][OH2+:10].C(C=[OH+])Br.C(C=[O:21])Br

[H:11][O+:10]=CCBr.[H:20][O+:21]=CCBr.O>>[H+:11].[H:20][O+:10]=CCBr.C(C=[O:21])Br.O

[H:10007][C:10004](=[O+:10001][H:10002])[C:10005]([H:10008])([H:10009])[Br:10006].[H:7][C:4](=[O+:1][H:2])[C:5]([H:8])([H:9])[Br:6].[H:10][O:3][H:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=CCBr.C(C=[OH+])Br.[OH2:10]>>[H:20][OH2+:10].C(C=[OH+])Br.C(C=[O:21])Br 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O+:10]=CCBr.[H:20][O+:21]=CCBr.O>>[H+:11].[H:20][O+:10]=CCBr.C(C=[O:21])Br.O 10,11=10,20;20,21=21
85

[H:10][O+:11]=CCBr.[H:20][O+:21]=CCBr.O>>[H:10][H:20].C(C=[O:21])Br.C(C=[O+2:11])Br.O

[H:10007][C:10004](=[O+:10001][H:10002])[C:10005]([H:10008])([H:10009])[Br:10006].[H:7][C:4](=[O+:1][H:2])[C:5]([H:8])([H:9])[Br:6].[H:10][O:3][H:11]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=CCBr.C(C=[OH+])Br.[OH2:10]>>[H:20][OH2+:10].C(C=[OH+])Br.C(C=[O:21])Br 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O+:11]=CCBr.[H:20][O+:21]=CCBr.O>>[H:10][H:20].C(C=[O:21])Br.C(C=[O+2:11])Br.O 10,11=10,20;20,21=21
85

[H:21][C@:20](C)([OH2+])O.[OH2:10]>>[H-:21].C[C@@:20]([OH2+])([OH2+:10])O

[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](C)([OH2+])O.[OH2:10]>>[H-:21].C[C@@:20]([OH2+])([OH2+:10])O 10=20;20,21=21
86

[H:23][C@:22](C)([OH2+])[O:21][H:20].[OH2:10]>>[H-:23].[H:20][OH2+:10].C[C@@:22](=[O:21])[OH2+]

[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t7\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][C@:22](C)([OH2+])[O:21][H:20].[OH2:10]>>[H-:23].[H:20][OH2+:10].C[C@@:22](=[O:21])[OH2+] 10=20;20,21=21,22;22,23=23
86

[H:20][OH+:21][C@H:22](C)[OH:23].[OH2:10]>>[H:20][OH2+:10].C[C@H:22]=[OH+:21].[OH-:23]

[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][OH+:21][C@H:22](C)[OH:23].[OH2:10]>>[H:20][OH2+:10].C[C@H:22]=[OH+:21].[OH-:23] 10=20;20,21=21,22;22,23=23
86

[H:20][CH2:21][C@@H:22]([OH2+])[OH:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[C@H:22][OH2+].[OH-:23]

[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t6\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@H:22]([OH2+])[OH:23].[OH2:10]>>[H:20][OH2+:10].[CH2:21]=[C@H:22][OH2+].[OH-:23] 10=20;20,21=21,22;22,23=23
86

[CH3:20][C@@H:21]([OH2+])O.[OH2:10]>>[CH3:20][OH2+:10].[C@@H-:21]([OH2+])O

[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C@@H:21]([OH2+])O.[OH2:10]>>[CH3:20][OH2+:10].[C@@H-:21]([OH2+])O 10=20;20,21=21
86

[H:20][OH+:21][C@H:10](C)[OH:11].O>>[H][C@:10]([H:20])(C)[OH:21].O.[OH+:11]

[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@H](O)[OH:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH+:21][C@H:10](C)[OH:11].O>>[H][C@:10]([H:20])(C)[OH:21].O.[OH+:11] 10,11=10,20;20,21=21
86

[H:20][OH+:21][C@H](C)[O:11][H:10].O>>[H:10][H:20].C[C@@H]([OH:21])[O+:11].O

[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@H](O)[OH:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][OH+:21][C@H](C)[O:11][H:10].O>>[H:10][H:20].C[C@@H]([OH:21])[O+:11].O 10,11=10,20;20,21=21
86

[H:10][OH:11].[H:20][OH+:21][C@H](C)O>>[H:20][H:10].C[C@H](O)[OH:21].[OH+:11]

[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('13\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@H](O)[OH:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH+:21][C@H](C)O>>[H:20][H:10].C[C@H](O)[OH:21].[OH+:11] 10,11=10,20;20,21=21
86

[H:20][OH+:21][C@H](C)O.C[C@@H]([OH2+])O.[OH2:10]>>[H:20][OH2+:10].C[C@@H]([OH2+])O.C[C@H](O)[OH:21]

[H:20][OH+:21][C@H](C)O.C[C@@H:11]([OH2+:10])O.O>>[H:20][OH2+:10].C[C@@H+:11]O.C[C@H](O)[OH:21].O

[H:10009][C:10006]([H:10010])([H:10011])[C@:10004]([H:10005])([O:10007][H:10012])[O+:10001]([H:10002])[H:10008].[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.C[C@@H]([OH2+])O.[OH2:10]>>[H:20][OH2+:10].C[C@@H]([OH2+])O.C[C@H](O)[OH:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH+:21][C@H](C)O.C[C@@H:11]([OH2+:10])O.O>>[H:20][OH2+:10].C[C@@H+:11]O.C[C@H](O)[OH:21].O 10,11=10,20;20,21=21
88

[H:20][OH+:21][C@H](C)O.C[C@@H]([OH2+:10])O.O>>[H:20][OH2+2:10][C@H](C)O.C[C@H](O)[OH:21].O

[H:10009][C:10006]([H:10010])([H:10011])[C@:10004]([H:10005])([O:10007][H:10012])[O+:10001]([H:10002])[H:10008].[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.C[C@@H]([OH2+])O.[OH2:10]>>[H:20][OH2+:10].C[C@@H]([OH2+])O.C[C@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.C[C@@H]([OH2+:10])O.O>>[H:20][OH2+2:10][C@H](C)O.C[C@H](O)[OH:21].O 10=20;20,21=21
88

[H:10][OH+:11][C@H](C)O.[H:20][OH+:21][C@H](C)O.O>>[H:10][H:20].C[C@H](O)[OH:21].C[C@H](O)[OH+2:11].O

[H:10009][C:10006]([H:10010])([H:10011])[C@:10004]([H:10005])([O:10007][H:10012])[O+:10001]([H:10002])[H:10008].[H:9][C:6]([H:10])([H:11])[C@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@H](C)O.C[C@@H]([OH2+])O.[OH2:10]>>[H:20][OH2+:10].C[C@@H]([OH2+])O.C[C@H](O)[OH:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH+:11][C@H](C)O.[H:20][OH+:21][C@H](C)O.O>>[H:10][H:20].C[C@H](O)[OH:21].C[C@H](O)[OH+2:11].O 10,11=10,20;20,21=21
88

[H:21][CH2:20]C(O)[OH:10].[OH3+]>>[H-:21].[CH2:20]1C([OH+:10]1)O.[OH3+]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C(O)[OH:10].[OH3+]>>[H-:21].[CH2:20]1C([OH+:10]1)O.[OH3+] 10=20;20,21=21
89

[H:23][CH2:22][C:21]([H:20])(O)[OH:10].[OH3+]>>[H-:23].[H:20][OH+:10][C:21](=[CH2:22])O.[OH3+]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '11\tsigma\t2\t2; 1\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C:21]([H:20])(O)[OH:10].[OH3+]>>[H-:23].[H:20][OH+:10][C:21](=[CH2:22])O.[OH3+] 10=20;20,21=21,22;22,23=23
89

[CH3:21][CH:20](O)[OH:10].[OH3+]>>[CH3-:21].[CH:20](=[OH+:10])O.[OH3+]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH:20](O)[OH:10].[OH3+]>>[CH3-:21].[CH:20](=[OH+:10])O.[OH3+] 10=20;20,21=21
89

C[CH:20]([OH:21])[OH:10].[OH3+]>>C[CH:20]=[OH+:10].[OH3+].[OH-:21]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-O C[CH:20]([OH:21])[OH:10].[OH3+]>>C[CH:20]=[OH+:10].[OH3+].[OH-:21] 10=20;20,21=21
89

[H:20][CH2:21][CH:22]([OH:23])[OH:10].[OH3+]>>[H:20][OH+:10][CH:22]=[CH2:21].[OH3+].[OH-:23]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '7\tsigma\t1\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH:22]([OH:23])[OH:10].[OH3+]>>[H:20][OH+:10][CH:22]=[CH2:21].[OH3+].[OH-:23] 10=20;20,21=21,22;22,23=23
89

[H:20][C:21](C)(O)[OH:10].[OH3+]>>[H:20][OH+:10][C-:21](C)O.[OH3+]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '11\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C:21](C)(O)[OH:10].[OH3+]>>[H:20][OH+:10][C-:21](C)O.[OH3+] 10=20;20,21=21
89

[H:20][O:21]C(C)[OH:10].[OH3+]>>[H:20][OH+:10]C(C)[O-:21].[OH3+]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '12\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(C)[OH:10].[OH3+]>>[H:20][OH+:10]C(C)[O-:21].[OH3+] 10=20;20,21=21
89

[H:11][CH2:10]C(O)O.[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10]C(O)O.[OH2:21]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('1\tsigma\t7\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH2:10]C(O)O.[H:20][OH2+:21]>>[H+:11].[H:20][CH2:10]C(O)O.[OH2:21] 10,11=10,20;20,21=21
89

[H:20][OH2+:21].C[CH:11]([OH:10])O>>[H:20][OH:10].C[CH+:11]O.[OH2:21]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('3\tsigma\t2\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10]>>[H:20][OH+:10]C(C)O.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].C[CH:11]([OH:10])O>>[H:20][OH:10].C[CH+:11]O.[OH2:21] 10,11=10,20;20,21=21
89

[H:20][OH2+:21].CC(O)[OH:10].[OH3+]>>[H:20][OH+:10]C(C)O.[OH3+].[OH2:21]

[H:10][OH2+:11].[H:20][OH2+:21].CC(O)O>>[H:10][H:20].CC(O)O.[OH2:21].[OH2+2:11]

[H:7][C:1]([H:9])([H:10])[C:2]([H:11])([O:3][H:12])[O:8][H:13].[H:10006][O+:10020]([H:10004])[H:10005].[H:6][O+:20]([H:4])[H:5]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('10006\tsigma\t10020\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CC(O)[OH:10].[OH3+]>>[H:20][OH+:10]C(C)O.[OH3+].[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CC(O)O>>[H:10][H:20].CC(O)O.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
91

[CH3:20][C@H:21]([OH2+])[OH:10]>>[CH3:20][OH+:10][C@H-:21][OH2+]

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '3\tsigma\t1\t2')
n_O > σ^*_C-O C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][C@H:21]([OH2+])[OH:10]>>[CH3:20][OH+:10][C@H-:21][OH2+] 10=20;20,21=21
92

[H:21][CH2:20][C@H]([OH2+])[OH:10]>>[H-:21].[CH2:20]1[C@@H]([OH+:10]1)[OH2+]

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '3\tsigma\t5\t2')
n_O > σ^*_C-O C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@H]([OH2+])[OH:10]>>[H-:21].[CH2:20]1[C@@H]([OH+:10]1)[OH2+] 10=20;20,21=21
92

[CH3:21][C@H:20]([OH2+])[OH:10]>>[CH3-:21].[C@H:20](=[OH+:10])[OH2+]

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-O C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C@H:20]([OH2+])[OH:10]>>[CH3-:21].[C@H:20](=[OH+:10])[OH2+] 10=20;20,21=21
92

[H:21][C@@:20](C)([OH2+])[OH:10]>>[H-:21].C[C@:20](=[OH+:10])[OH2+]

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_C-O C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C)([OH2+])[OH:10]>>[H-:21].C[C@:20](=[OH+:10])[OH2+] 10=20;20,21=21
92

[H:20][C@@:21](C)([OH2+])[OH:10]>>[H:20][OH+:10][C@-:21](C)[OH2+]

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > σ^*_C-O C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)([OH2+])[OH:10]>>[H:20][OH+:10][C@-:21](C)[OH2+] 10=20;20,21=21
92

C[C@H:21]([OH2+:20])[OH:10]>>C[C@H-:21][OH+:10][OH2+:20]

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_C-O C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@H:21]([OH2+:20])[OH:10]>>C[C@H-:21][OH+:10][OH2+:20] 10=20;20,21=21
92

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

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_C-O C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH+:20][C@@H](C)[OH:10]>>[H-:21].C[C@H]1[OH+:10][OH+:20]1 10=20;20,21=21
92

[H:10][CH2:11][C@H:20]([OH2+:21])O>>[H][C@@:20]([H:10])([CH2+:11])O.[OH2:21]

[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('5\tsigma\t3\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@H:20]([OH2+:21])O>>[H][C@@:20]([H:10])([CH2+:11])O.[OH2:21] 10,11=10,20;20,21=21
92

C[C@H]([OH2+])O.C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].C[C@H]([OH2+])O.[OH2:21]

C[C@H:10]([OH2+])[OH:11].C[C@H:20]([OH2+:21])O>>C[C@H:10]([C@@H:20](C)O)[OH2+].[OH2:21].[OH+:11]

[H:10005][C:10003]([H:10006])([H:10007])[C@@:10001]([H:10004])([O:10002][H:10011])[O+:10008]([H:10009])[H:10010].[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O C[C@H]([OH2+])O.C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].C[C@H]([OH2+])O.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@H:10]([OH2+])[OH:11].C[C@H:20]([OH2+:21])O>>C[C@H:10]([C@@H:20](C)O)[OH2+].[OH2:21].[OH+:11] 10,11=10,20;20,21=21
94

C[C@H:10]([OH2+:11])O.C[C@H:20]([OH2+:21])O>>C[C@H:10]([C@@H:20](C)O)O.[OH2:21].[OH2+2:11]

[H:10005][C:10003]([H:10006])([H:10007])[C@@:10001]([H:10004])([O:10002][H:10011])[O+:10008]([H:10009])[H:10010].[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10008\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O C[C@H]([OH2+])O.C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].C[C@H]([OH2+])O.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@H:10]([OH2+:11])O.C[C@H:20]([OH2+:21])O>>C[C@H:10]([C@@H:20](C)O)O.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
94

[H:11][OH+:10][C@@H](C)O.C[C@H:20]([OH2+:21])O>>[H+:11].C[C@@H](O)[OH+:10][C@@H:20](C)O.[OH2:21]

[H:10005][C:10003]([H:10006])([H:10007])[C@@:10001]([H:10004])([O:10002][H:10011])[O+:10008]([H:10009])[H:10010].[H:5][C:3]([H:6])([H:7])[C@@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10008\tsigma\t10009\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O C[C@H]([OH2+])O.C[C@H:20]([OH2+:21])[OH:10]>>C[C@@H:20]=[OH+:10].C[C@H]([OH2+])O.[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_C-O [H:11][OH+:10][C@@H](C)O.C[C@H:20]([OH2+:21])O>>[H+:11].C[C@@H](O)[OH+:10][C@@H:20](C)O.[OH2:21] 10,11=10,20;20,21=21
94

[H:20][CH2:21][C@@H:22]([OH2+:23])[OH:10]>>[H:20][OH+:10][C@@H:22]=[CH2:21].[OH2:23]

[H:5][C:3]([H:6])([H:7])[C@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2; 1\tsigma\t8\t2')
n_O > σ^*_C-O C[C@@H:20]([OH2+:21])[OH:10]>>C[C@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][C@@H:22]([OH2+:23])[OH:10]>>[H:20][OH+:10][C@@H:22]=[CH2:21].[OH2:23] 10=20;20,21=21,22;22,23=23
95

[H:20][CH2:21][C@@H]([OH2+])[OH:10]>>[H:20][OH+:10][C@@H]([CH2-:21])[OH2+]

[H:5][C:3]([H:6])([H:7])[C@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '5\tsigma\t3\t2')
n_O > σ^*_C-O C[C@@H:20]([OH2+:21])[OH:10]>>C[C@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H]([OH2+])[OH:10]>>[H:20][OH+:10][C@@H]([CH2-:21])[OH2+] 10=20;20,21=21
95

[H:5][C:3]([H:6])([H:7])[C@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('5\tsigma\t3\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O C[C@@H:20]([OH2+:21])[OH:10]>>C[C@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11][C@@H:20]([OH2+:21])O>>[H][C@:20]([H:10])([CH2+:11])O.[OH2:21] 10,11=10,20;20,21=21
95

[H:10][O:11][C@@H:20](C)[OH2+:21]>>[H][C@:20]([H:10])(C)[O+:11].[OH2:21]

[H:5][C:3]([H:6])([H:7])[C@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('11\tsigma\t2\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O C[C@@H:20]([OH2+:21])[OH:10]>>C[C@H:20]=[OH+:10].[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_C-O [H:10][O:11][C@@H:20](C)[OH2+:21]>>[H][C@:20]([H:10])(C)[O+:11].[OH2:21] 10,11=10,20;20,21=21
95

[H:21][O:20][C@@H](C)[OH2+].C[C@@H]([OH2+])[OH:10]>>[H-:21].C[C@@H]([OH2+])[OH+:10][O:20][C@@H](C)[OH2+]

[H:10005][C:10003]([H:10006])([H:10007])[C@:10001]([H:10004])([O:10002][H:10011])[O+:10008]([H:10009])[H:10010].[H:5][C:3]([H:6])([H:7])[C@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10011\t2')
n_O > σ^*_C-O C[C@@H]([OH2+])O.C[C@@H:20]([OH2+:21])[OH:10]>>C[C@H:20]=[OH+:10].C[C@@H]([OH2+])O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20][C@@H](C)[OH2+].C[C@@H]([OH2+])[OH:10]>>[H-:21].C[C@@H]([OH2+])[OH+:10][O:20][C@@H](C)[OH2+] 10=20;20,21=21
96

[H:10005][C:10003]([H:10006])([H:10007])[C@:10001]([H:10004])([O:10002][H:10011])[O+:10008]([H:10009])[H:10010].[H:5][C:3]([H:6])([H:7])[C@:1]([H:4])([O:2][H:11])[O+:8]([H:9])[H:10]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O C[C@@H]([OH2+])O.C[C@@H:20]([OH2+:21])[OH:10]>>C[C@H:20]=[OH+:10].C[C@@H]([OH2+])O.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_C-O C[C@@H:10]([OH2+])[OH:11].C[C@@H:20]([OH2+:21])O>>C[C@@H:10]([C@H:20](C)O)[OH2+].[OH2:21].[OH+:11] 10,11=10,20;20,21=21
97

C[C@H:21]([OH2+:20])O.[OH2:10]>>C[C@H-:21]O.[OH2+:20][OH2+:10]

[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_O-C C[C@H:21]([OH2+:20])O.[OH2:10]>>C[C@H-:21]O.[OH2+:20][OH2+:10] 10=20;20,21=21
98

[H:20][O:21][C@H:22](C)[OH2+:23].[OH2:10]>>[H:20][OH2+:10].C[C@@H:22]=[O:21].[OH2:23]

[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t7\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O:21][C@H:22](C)[OH2+:23].[OH2:10]>>[H:20][OH2+:10].C[C@@H:22]=[O:21].[OH2:23] 10=20;20,21=21,22;22,23=23
98

[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@@:20](C)([OH2+])O.[OH2:10]>>[H-:21].C[C@:20]([OH2+])([OH2+:10])O 10=20;20,21=21
98

[H:20][CH2:21][C@:22]([H:23])([OH2+])O.[OH2:10]>>[H-:23].[H:20][OH2+:10].[CH2:21]=[C@@:22]([OH2+])O

[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t6\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])([OH2+])O.[OH2:10]>>[H-:23].[H:20][OH2+:10].[CH2:21]=[C@@:22]([OH2+])O 10=20;20,21=21,22;22,23=23
98

[H:20][OH+:21][C@@H:22]([CH3:23])O.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].[C@@H:22](=[OH+:21])O

[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][OH+:21][C@@H:22]([CH3:23])O.[OH2:10]>>[H:20][OH2+:10].[CH3-:23].[C@@H:22](=[OH+:21])O 10=20;20,21=21,22;22,23=23
98

[H:20][O:21][C@H:22]([CH3:23])[OH2+].[OH2:10]>>[H:20][OH2+:10].[CH3-:23].[C@H:22](=[O:21])[OH2+]

[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t7\t2; 4\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@H:22]([CH3:23])[OH2+].[OH2:10]>>[H:20][OH2+:10].[CH3-:23].[C@H:22](=[O:21])[OH2+] 10=20;20,21=21,22;22,23=23
98

[H:20][CH2:21][C@H]([OH2+])O.[OH2:10]>>[H:20][OH2+:10].[CH2-:21][C@H]([OH2+])O

[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@H]([OH2+])O.[OH2:10]>>[H:20][OH2+:10].[CH2-:21][C@H]([OH2+])O 10=20;20,21=21
98

[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](O)[OH:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH+:21][C@@H:10](C)[OH:11].O>>[H][C@@:10]([H:20])(C)[OH:21].O.[OH+:11] 10,11=10,20;20,21=21
98

[H:11][OH+:10][C@@H](C)O.[H:20][OH+:21][C@@H](C)O.O>>[H+:11].[H:20][OH+:10][C@@H](C)O.C[C@@H](O)[OH:21].O

[H:10009][C:10006]([H:10010])([H:10011])[C@@:10004]([H:10005])([O:10007][H:10012])[O+:10001]([H:10002])[H:10008].[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.C[C@H]([OH2+])O.[OH2:10]>>[H:20][OH2+:10].C[C@H]([OH2+])O.C[C@@H](O)[OH:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH+:10][C@@H](C)O.[H:20][OH+:21][C@@H](C)O.O>>[H+:11].[H:20][OH+:10][C@@H](C)O.C[C@@H](O)[OH:21].O 10,11=10,20;20,21=21
100

[H:10009][C:10006]([H:10010])([H:10011])[C@@:10004]([H:10005])([O:10007][H:10012])[O+:10001]([H:10002])[H:10008].[H:9][C:6]([H:10])([H:11])[C@@:4]([H:5])([O:7][H:12])[O+:1]([H:2])[H:8].[H:13][O:3][H:14]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.C[C@H]([OH2+])O.[OH2:10]>>[H:20][OH2+:10].C[C@H]([OH2+])O.C[C@@H](O)[OH:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@@H](C)O.C[C@H]([OH2+:10])O.O>>[H:20][OH2+2:10][C@@H](C)O.C[C@@H](O)[OH:21].O 10=20;20,21=21
100

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

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

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '6\tsigma\t10\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_C-C C[C:11](=[CH2:10])[N:12]1CC[CH2:21][CH2:20]1.C=CC=O>>C[C:11]1=[N+:12]([CH2:20][CH2:10]1)CC[CH2-:21].C=CC=O 10,11=10,20;12=11;20,21=21
101

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

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '18\tsigma\t6\t2; 10\tsigma\t11\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-C [H:20][CH:21]1[CH2:22][CH2:23]C[N:12]1[C:11](=[CH2:10])C.C=CC=O>>[H:20][CH2:10][C:11](=[N+:12](C[CH2-:23])[CH:21]=[CH2:22])C.C=CC=O 10,11=10,20;12=11;20,21=21,22;22,23=23
101

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

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=C C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21]C=O>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH-:21]C=O 10,11=10,20;12=11;20,21=21
101

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

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tsigma\t26\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_C-H [H:21][CH:20]=CC=O.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:21].C[C:11](=[N+:12]1CCCC1)[CH2:10][CH:20]=CC=O 10,11=10,20;12=11;20,21=21
101

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

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '2\tpi\t1\t2; 3\tsigma\t28\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_O=C > σ^*_C-H [H:23][C:22](=C)[CH:21]=[O:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:23].C[C:11](=[N+:12]1CCCC1)[CH2:10][O:20][CH:21]=[C:22]=C 10,11=10,20;12=11;20,21=21,22;22,23=23
101

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

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '29\tsigma\t1\t2; 3\tsigma\t28\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-H [H:23][C:22](=C)[C:21](=O)[H:20].C[C:11](=[CH2:10])[N:12]1CCCC1>>[H-:23].[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C=[C:22]=[C:21]=O 10,11=10,20;12=11;20,21=21,22;22,23=23
101

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

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tsigma\t3\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_C-C C[C:11](=[CH2:10])[N:12]1CCCC1.C=[CH:21][CH:20]=O>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH:20]=O.C=[CH-:21] 10,11=10,20;12=11;20,21=21
101

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

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C=C[CH:20]=[O:21]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH:20](C=C)[O-:21] 10,11=10,20;12=11;20,21=21
101

[H:20][C:21](=C)C=O.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C=[C-:21]C=O

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '28\tsigma\t3\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C [H:20][C:21](=C)C=O.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C=[C-:21]C=O 10,11=10,20;12=11;20,21=21
101

C[C:10](=C)[N:11]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:10](=C)[CH2:20][CH:21]=[CH:22][O-:23].C1CC[N+:11]C1

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('8\tsigma\t9\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-N > π^*_C=C > π^*_C=O C[C:10](=C)[N:11]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:10](=C)[CH2:20][CH:21]=[CH:22][O-:23].C1CC[N+:11]C1 10,11=10,20;20,21=21,22;22,23=23
101

[H:11][CH:10]=C(C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H+:11].CC(=[CH:10][CH2:20][CH:21]=[CH:22][O-:23])N1CCCC1

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tsigma\t16\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH:10]=C(C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H+:11].CC(=[CH:10][CH2:20][CH:21]=[CH:22][O-:23])N1CCCC1 10,11=10,20;20,21=21,22;22,23=23
101

CC(=C)[N:10]1[CH2:11]CCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)[N:10](CCC[CH2+:11])[CH2:20][CH:21]=[CH:22][O-:23]

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('9\tsigma\t12\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_N-C > π^*_C=C > π^*_C=O CC(=C)[N:10]1[CH2:11]CCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)[N:10](CCC[CH2+:11])[CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
101

C[C:11](=[CH2:10])[N:12]1[CH2:13]CCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N:12]CCC[CH2+:13])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23]

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsigma\t12\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_N-C > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1[CH2:13]CCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N:12]CCC[CH2+:13])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
101

CC(=C)N1CC[CH2:11][CH2:10]1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)N(CC[CH2+:11])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23]

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('6\tsigma\t10\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-C > π^*_C=C > π^*_C=O CC(=C)N1CC[CH2:11][CH2:10]1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)N(CC[CH2+:11])[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
101

[H:10][CH2:11]C(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H:10][CH2:20][CH:21]=[CH:22][O-:23].C=C([CH2+:11])N1CCCC1

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('13\tsigma\t5\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH2:11]C(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H:10][CH2:20][CH:21]=[CH:22][O-:23].C=C([CH2+:11])N1CCCC1 10,11=10,20;20,21=21,22;22,23=23
101

[H:10][CH:11]=C(C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H:10][CH2:20][CH:21]=[CH:22][O-:23].CC(=[CH+:11])N1CCCC1

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('16\tsigma\t7\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_H-C > π^*_C=C > π^*_C=O [H:10][CH:11]=C(C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H:10][CH2:20][CH:21]=[CH:22][O-:23].CC(=[CH+:11])N1CCCC1 10,11=10,20;20,21=21,22;22,23=23
101

CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23]

C[C:20](=[CH2:21])N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([CH2-:21])N2CCCC2.C=CC=O

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:10016][C:10007](=[C:10008]([C:10005]([H:10013])([H:10014])[H:10015])[N:10009]1[C:10012]([C:10011]([C:10010]([C:10006]1([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])[H:10017].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10008\tpi\t10007\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > π^*_C=C C[C:20](=[CH2:21])N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O>>C[C:11](=[N+:12]1CCCC1)[CH2:10][C:20](C)([CH2-:21])N2CCCC2.C=CC=O 10,11=10,20;12=11;20,21=21
102

[H:20][CH:21]=[C:22](C)[N:23]1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C[C:22]#[CH:21].C=CC=O.C1CC[N-:23]C1

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:10016][C:10007](=[C:10008]([C:10005]([H:10013])([H:10014])[H:10015])[N:10009]1[C:10012]([C:10011]([C:10010]([C:10006]1([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])[H:10017].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10016\tsigma\t10007\t2; 10008\tsigma\t10009\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-N [H:20][CH:21]=[C:22](C)[N:23]1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C[C:22]#[CH:21].C=CC=O.C1CC[N-:23]C1 10,11=10,20;12=11;20,21=21,22;22,23=23
102

[H:20][CH2:21][C:22](=C)[N:23]1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C=CC=O.C=[C:22]=[CH2:21].C1CC[N-:23]C1

[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:10016][C:10007](=[C:10008]([C:10005]([H:10013])([H:10014])[H:10015])[N:10009]1[C:10012]([C:10011]([C:10010]([C:10006]1([H:10018])[H:10019])([H:10020])[H:10021])([H:10022])[H:10023])([H:10024])[H:10025])[H:10017].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('7\tpi\t8\t2; 9\tsp3\tNone\t2', '10013\tsigma\t10005\t2; 10008\tsigma\t10009\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O CC(=C)N1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>CC(=C)N1CCCC1.C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C:22](=C)[N:23]1CCCC1.C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.C=CC=O.C=[C:22]=[CH2:21].C1CC[N-:23]C1 10,11=10,20;12=11;20,21=21,22;22,23=23
102

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

[H:11][CH:10]=CC=O.CC(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H+:11].CC(=C)N1CCCC1.[CH2:20]([CH:10]=CC=O)[CH:21]=[CH:22][O-:23]

[H:10026][C:10004](=[C:10003]([H:10028])[C:10001](=[O:10002])[H:10029])[H:10027].[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10004\tsigma\t10026\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].C=CC=O 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][CH:10]=CC=O.CC(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H+:11].CC(=C)N1CCCC1.[CH2:20]([CH:10]=CC=O)[CH:21]=[CH:22][O-:23] 10,11=10,20;20,21=21,22;22,23=23
103

[H:11][C:10](=C)C=O.CC(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H+:11].CC(=C)N1CCCC1.C=[C:10]([CH2:20][CH:21]=[CH:22][O-:23])C=O

[H:10026][C:10004](=[C:10003]([H:10028])[C:10001](=[O:10002])[H:10029])[H:10027].[H:26][C:4](=[C:3]([H:28])[C:1](=[O:2])[H:29])[H:27].[H:16][C:7](=[C:8]([C:5]([H:13])([H:14])[H:15])[N:9]1[C:12]([C:11]([C:10]([C:6]1([H:18])[H:19])([H:20])[H:21])([H:22])[H:23])([H:24])[H:25])[H:17]
('7\tpi\t8\t2; 9\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tpi\t2\t2') ('10003\tsigma\t10028\t2', '4\tpi\t3\t2; 1\tpi\t2\t2')
n_N > π_C=C > π^*_C=C > π^*_C=O C[C:11](=[CH2:10])[N:12]1CCCC1.C=CC=O.[CH2:20]=[CH:21][CH:22]=[O:23]>>C[C:11](=[N+:12]1CCCC1)[CH2:10][CH2:20][CH:21]=[CH:22][O-:23].C=CC=O 10,11=10,20;12=11;20,21=21,22;22,23=23
σ_C-H > π^*_C=C > π^*_C=O [H:11][C:10](=C)C=O.CC(=C)N1CCCC1.[CH2:20]=[CH:21][CH:22]=[O:23]>>[H+:11].CC(=C)N1CCCC1.C=[C:10]([CH2:20][CH:21]=[CH:22][O-:23])C=O 10,11=10,20;20,21=21,22;22,23=23
103

*[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12]

[R22][O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>[R22]=[O:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2; 1\tp\tNone\t0')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-O > p [R22][O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>[R22]=[O:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21,22
104

*O.[H:20][CH:21](C/[CH:10]=[CH:11]/[O-:12])[C:22](=[N+:23]1CCCC1)C>>*O.[H:20][CH:10](C[CH:21]=[C:22](C)[N:23]1CCCC1)[CH:11]=[O:12]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '27\tsigma\t14\t2; 8\tpi\t9\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=N *O.[H:20][CH:21](C/[CH:10]=[CH:11]/[O-:12])[C:22](=[N+:23]1CCCC1)C>>*O.[H:20][CH:10](C[CH:21]=[C:22](C)[N:23]1CCCC1)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
104

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

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '19\tsigma\t10\t2; 9\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_N-C *O.[H:20][CH:21]1CC[CH2:23][N+:22]1=C(C)CC/[CH:10]=[CH:11]/[O-:12]>>*O.[H:20][CH:10](CCC(=[N+:22]=[CH:21]CC[CH2-:23])C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
104

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

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '8\tpi\t9\t2; 10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=N > σ^*_C-C *O.C[C:20](=[N+:21]1CC[CH2:23][CH2:22]1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.C[C:20]1(CC[CH:10]1[CH:11]=[O:12])[N+:21](=[CH2:22])CC[CH2-:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
104

*O.[H:23][CH:22]1CCC[N+:21]1=[C:20](C)CC/[CH:10]=[CH:11]/[O-:12]>>*O.[H-:23].C[C:20]1(CC[CH:10]1[CH:11]=[O:12])[N+:21]2=[CH:22]CCC2

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '8\tpi\t9\t2; 10\tsigma\t19\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > π^*_C=N > σ^*_C-H *O.[H:23][CH:22]1CCC[N+:21]1=[C:20](C)CC/[CH:10]=[CH:11]/[O-:12]>>*O.[H-:23].C[C:20]1(CC[CH:10]1[CH:11]=[O:12])[N+:21]2=[CH:22]CCC2 10,11=10,20;12=11;20,21=21,22;22,23=23
104

*O.[H:20][CH:21]1CC[N+](=C(C)CC/[CH:10]=[CH:11]/[O-:12])[CH:22]1[H:23]>>*O.[H-:23].[H:20][CH:10](CCC(=[N+]1CC[CH:21]=[CH:22]1)C)[CH:11]=[O:12]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '21\tsigma\t11\t2; 10\tsigma\t19\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H *O.[H:20][CH:21]1CC[N+](=C(C)CC/[CH:10]=[CH:11]/[O-:12])[CH:22]1[H:23]>>*O.[H-:23].[H:20][CH:10](CCC(=[N+]1CC[CH:21]=[CH:22]1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21,22;22,23=23
104

*O.CC(=[N+]1C[CH2:21][CH2:20]C1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.CC1=[N+](C[CH2:20][CH:10](CC1)[CH:11]=[O:12])C[CH2-:21]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C *O.CC(=[N+]1C[CH2:21][CH2:20]C1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.CC1=[N+](C[CH2:20][CH:10](CC1)[CH:11]=[O:12])C[CH2-:21] 10,11=10,20;12=11;20,21=21
104

*[O:21][H:20].CC(=[N+:10]1[CH2:11]CCC1)CC/C=C/[O-]>>*[O-:21].[H:20][N+:10](=C(C)CC/C=C/[O-])CCC[CH2+:11]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('9\tsigma\t13\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
σ_N-C > σ^*_H-O *[O:21][H:20].CC(=[N+:10]1[CH2:11]CCC1)CC/C=C/[O-]>>*[O-:21].[H:20][N+:10](=C(C)CC/C=C/[O-])CCC[CH2+:11] 10,11=10,20;20,21=21
104

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

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('11\tsigma\t10\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CC[CH2:10][CH2:11]1)CC/C=C/[O-]>>*[O-:21].[H:20][CH2:10]CC[N+](=C(C)CC/C=C/[O-])[CH2+:11] 10,11=10,20;20,21=21
104

*[O:21][H:20].C[C:11](=[N+]1CCCC1)[CH2:10]C/C=C/[O-]>>*[O-:21].[H:20][CH2:10]C/C=C/[O-].C[C+:11]=[N+]1CCCC1

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('14\tsigma\t8\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O *[O:21][H:20].C[C:11](=[N+]1CCCC1)[CH2:10]C/C=C/[O-]>>*[O-:21].[H:20][CH2:10]C/C=C/[O-].C[C+:11]=[N+]1CCCC1 10,11=10,20;20,21=21
104

*[O:21][H:20].CC(=[N+]1CCCC1)[CH2:11][CH2:10]/C=C/[O-]>>*[O-:21].[H:20][CH2:10]/C=C/[O-].CC(=[N+]1CCCC1)[CH2+:11]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('15\tsigma\t14\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)[CH2:11][CH2:10]/C=C/[O-]>>*[O-:21].[H:20][CH2:10]/C=C/[O-].CC(=[N+]1CCCC1)[CH2+:11] 10,11=10,20;20,21=21
104

*[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH+:11][O-]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH+:11][O-] 10,11=10,20;20,21=21
104

*[O:21][H:20].[H:10][CH:11]1CC[N+](=C(C)CC/C=C/[O-])C1>>*[O-:21].[H:20][H:10].CC(=[N+]1CC[CH+:11]C1)CC/C=C/[O-]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('21\tsigma\t11\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O *[O:21][H:20].[H:10][CH:11]1CC[N+](=C(C)CC/C=C/[O-])C1>>*[O-:21].[H:20][H:10].CC(=[N+]1CC[CH+:11]C1)CC/C=C/[O-] 10,11=10,20;20,21=21
104

*[O:21][H:20].[H:10][CH:11](CC(=[N+]1CCCC1)C)/C=C/[O-]>>*[O-:21].[H:20][H:10].CC(=[N+]1CCCC1)C[CH+:11]/C=C/[O-]

[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('29\tsigma\t15\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O *[O:21][H:20].[H:10][CH:11](CC(=[N+]1CCCC1)C)/C=C/[O-]>>*[O-:21].[H:20][H:10].CC(=[N+]1CCCC1)C[CH+:11]/C=C/[O-] 10,11=10,20;20,21=21
104

$*[O:21][H:20].[H:10]/[C:11](=C\CCC(=[N+]1CCCC1)C)/[O-]>>*[O-:21].[H:20][H:10].CC(=[N+]1CCCC1)CC/C=[C+:11]/[O-]$
[R1][O:5][H:6].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('32\tsigma\t3\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O *[O:21][H:20].[H:10]/[C:11](=C\CCC(=[N+]1CCCC1)C)/[O-]>>*[O-:21].[H:20][H:10].CC(=[N+]1CCCC1)CC/C=[C+:11]/[O-] 10,11=10,20;20,21=21
104

*[O:21][H:20].CC(=[N+]1CCCC1)CC/C=C/[O-].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)CC/C=C/[O-]

$*O.[H:23]/[C:22](=[C:21](/[H:20])\[O-])/CCC(=[N+]1CCCC1)C.CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.[H-:23].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)CC[C:22]#[C:21][O-]$
[R1][O:5][H:6].[H:10031]/[C:10004](=[C:10003](/[H:10032])\[O-:10002])/[C:10015]([H:10029])([H:10030])[C:10014]([H:10027])([H:10028])[C:10008](=[N+:10009]1[C:10013]([C:10012]([C:10011]([C:10010]1([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])([H:10025])[H:10026])[C:10007]([H:10016])([H:10017])[H:10018].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10032\tsigma\t10003\t2; 10004\tsigma\t10031\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/C=C/[O-].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)CC/C=C/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H *O.[H:23]/[C:22](=[C:21](/[H:20])\[O-])/CCC(=[N+]1CCCC1)C.CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.[H-:23].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)CC[C:22]#[C:21][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
105

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

[R1][O:5][H:6].[H:10031]/[C:10004](=[C:10003](/[H:10032])\[O-:10002])/[C:10015]([H:10029])([H:10030])[C:10014]([H:10027])([H:10028])[C:10008](=[N+:10009]1[C:10013]([C:10012]([C:10011]([C:10010]1([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])([H:10025])[H:10026])[C:10007]([H:10016])([H:10017])[H:10018].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10029\tsigma\t10015\t2; 10004\tpi\t10003\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/C=C/[O-].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)CC/C=C/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > π^*_C=C *O.[H:20][CH:21](CC(=[N+]1CCCC1)C)/[CH:22]=[CH:23]/[O-].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)C[CH:21]=[CH:22][CH-:23][O-] 10,11=10,20;12=11;20,21=21,22;22,23=23
105

$*O.[H:20]/[C:21](=[CH:22]\[O-:23])/CCC(=[N+]1CCCC1)C.CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)CC[C:21]#[CH:22].[O-2:23]$
[R1][O:5][H:6].[H:10031]/[C:10004](=[C:10003](/[H:10032])\[O-:10002])/[C:10015]([H:10029])([H:10030])[C:10014]([H:10027])([H:10028])[C:10008](=[N+:10009]1[C:10013]([C:10012]([C:10011]([C:10010]1([H:10019])[H:10020])([H:10021])[H:10022])([H:10023])[H:10024])([H:10025])[H:10026])[C:10007]([H:10016])([H:10017])[H:10018].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('4\tpi\t3\t2; 2\tsp3\tNone\t2', '10031\tsigma\t10004\t2; 10003\tsigma\t10002\t2')
n_O > π_C=C > σ^*_H-O *[O:21][H:20].CC(=[N+]1CCCC1)CC/C=C/[O-].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)CC/C=C/[O-] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-O *O.[H:20]/[C:21](=[CH:22]\[O-:23])/CCC(=[N+]1CCCC1)C.CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12].CC(=[N+]1CCCC1)CC[C:21]#[CH:22].[O-2:23] 10,11=10,20;12=11;20,21=21,22;22,23=23
105

*O.*[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12]

*[O:21][H:20].[R11][OH:10].CC(=[N+]1CCCC1)CC/C=C/[O-]>>*[O-:21].[R11].[H:20][OH:10].CC(=[N+]1CCCC1)CC/C=C/[O-]

[R1][O:5][H:6].[R10001][O:10005][H:10006].[H:31]/[C:4](=[C:3](/[H:32])\[O-:2])/[C:15]([H:29])([H:30])[C:14]([H:27])([H:28])[C:8](=[N+:9]1[C:13]([C:12]([C:11]([C:10]1([H:19])[H:20])([H:21])[H:22])([H:23])[H:24])([H:25])[H:26])[C:7]([H:16])([H:17])[H:18]
('4\tpi\t3\t2; 2\tsp3\tNone\t2', '6\tsigma\t5\t2') ('10005\tsigma\t10001\t2', '6\tsigma\t5\t2')
n_O > π_C=C > σ^*_H-O *O.*[O:21][H:20].CC(=[N+]1CCCC1)CC/[CH:10]=[CH:11]/[O-:12]>>*O.*[O-:21].[H:20][CH:10](CCC(=[N+]1CCCC1)C)[CH:11]=[O:12] 10,11=10,20;12=11;20,21=21
σ_O- > σ^*_H-O *[O:21][H:20].[R11][OH:10].CC(=[N+]1CCCC1)CC/C=C/[O-]>>*[O-:21].[R11].[H:20][OH:10].CC(=[N+]1CCCC1)CC/C=C/[O-] 10,11=10,20;20,21=21
106

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:23][CH2:22][C:21](=[N+:20]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H-:23].CC(=C)[N+:10]1(CCCC1)[N+:20]2(CCCC2)[C:21](=[CH2:22])CCCC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '4\tpi\t3\t2; 2\tsigma\t5\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > π^*_N=C > σ^*_C-H [H:23][CH2:22][C:21](=[N+:20]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H-:23].CC(=C)[N+:10]1(CCCC1)[N+:20]2(CCCC2)[C:21](=[CH2:22])CCCC=O 10=20;20,21=21,22;22,23=23
107

CC(=C)[N:10]1CCCC1.C[C:20](=[N+]1CCCC1)[CH2:21]CCC=O>>CC(=C)[N+:10]1(CCCC1)[C:20](=[N+]2CCCC2)C.[CH2-:21]CCC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '3\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(=C)[N:10]1CCCC1.C[C:20](=[N+]1CCCC1)[CH2:21]CCC=O>>CC(=C)[N+:10]1(CCCC1)[C:20](=[N+]2CCCC2)C.[CH2-:21]CCC=O 10=20;20,21=21
107

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

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '24\tsigma\t6\t2; 4\tsigma\t9\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_N-C [H:20][CH:21]1CC[CH2:23][N+:22]1=C(C)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N+:22]=[CH:21]CC[CH2-:23])CCCC=O 10=20;20,21=21,22;22,23=23
107

[H:20][CH:21]1CC[N+:23](=C(C)CCCC=O)[CH2:22]1.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N:23]CC[CH:21]=[CH2:22])CCCC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '26\tsigma\t7\t2; 6\tsigma\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-N [H:20][CH:21]1CC[N+:23](=C(C)CCCC=O)[CH2:22]1.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N:23]CC[CH:21]=[CH2:22])CCCC=O 10=20;20,21=21,22;22,23=23
107

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

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '3\tpi\t4\t2; 6\tsigma\t7\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > π^*_C=N > σ^*_C-C CC(=C)[N:10]1CCCC1.C[C:20](=[N+:21]1CC[CH2:23][CH2:22]1)CCCC=O>>CC(=C)[N+:10]1(CCCC1)[C:20](C)(CCCC=O)[N+:21](=[CH2:22])CC[CH2-:23] 10=20;20,21=21,22;22,23=23
107

[H:23][CH:22](CCC=O)[C:21](=[N+:20]1CCCC1)C.CC(=C)[N:10]1CCCC1>>[H-:23].CC(=C)[N+:10]1(CCCC1)[N+:20]2(CCCC2)[C:21](=[CH:22]CCC=O)C

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '4\tpi\t3\t2; 10\tsigma\t32\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > π^*_N=C > σ^*_C-H [H:23][CH:22](CCC=O)[C:21](=[N+:20]1CCCC1)C.CC(=C)[N:10]1CCCC1>>[H-:23].CC(=C)[N+:10]1(CCCC1)[N+:20]2(CCCC2)[C:21](=[CH:22]CCC=O)C 10=20;20,21=21,22;22,23=23
107

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

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '34\tsigma\t11\t2; 10\tsigma\t32\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-H [H:20][CH:21](CC=O)[CH:22]([H:23])C(=[N+]1CCCC1)C.CC(=C)[N:10]1CCCC1>>[H-:23].[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N+]1CCCC1)[CH:22]=[CH:21]CC=O 10=20;20,21=21,22;22,23=23
107

CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)[CH2:21][CH2:20]CC=O>>CC(=[N+]1CCCC1)[CH2-:21].CC(=C)[N+:10]1(CCCC1)[CH2:20]CC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)[CH2:21][CH2:20]CC=O>>CC(=[N+]1CCCC1)[CH2-:21].CC(=C)[N+:10]1(CCCC1)[CH2:20]CC=O 10=20;20,21=21
107

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

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '14\tpi\t13\t2; 12\tsigma\t11\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > π^*_O=C > σ^*_C-C CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)C[CH2:23][CH2:22][CH:21]=[O:20]>>CC(=C)[N+:10]1(CCCC1)[O:20][CH:21]=[CH2:22].CC(=[N+]1CCCC1)C[CH2-:23] 10=20;20,21=21,22;22,23=23
107

CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CC[CH2:20][CH:21]=O>>CC(=C)[N+:10]1(CCCC1)[CH2:20]CCC(=[N+]2CCCC2)C.[CH-:21]=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '12\tsigma\t13\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CC[CH2:20][CH:21]=O>>CC(=C)[N+:10]1(CCCC1)[CH2:20]CCC(=[N+]2CCCC2)C.[CH-:21]=O 10=20;20,21=21
107

[H:21][CH:20](CCC(=[N+]1CCCC1)C)C=O.CC(=C)[N:10]1CCCC1>>[H-:21].CC(=C)[N+:10]1(CCCC1)[CH:20](CCC(=[N+]2CCCC2)C)C=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '12\tsigma\t36\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH:20](CCC(=[N+]1CCCC1)C)C=O.CC(=C)[N:10]1CCCC1>>[H-:21].CC(=C)[N+:10]1(CCCC1)[CH:20](CCC(=[N+]2CCCC2)C)C=O 10=20;20,21=21
107

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

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CC[CH2:21][CH:20]=O>>CC(=C)[N+:10]1(CCCC1)[CH:20]=O.CC(=[N+]1CCCC1)CC[CH2-:21] 10=20;20,21=21
107

[CH3:20][C:21](=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>CC(=[N+]1CCCC1)CCCC=O.[CH3:20][N+:10]1(CCCC1)[C-:21]=C

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '15\tsigma\t16\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:20][C:21](=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>CC(=[N+]1CCCC1)CCCC=O.[CH3:20][N+:10]1(CCCC1)[C-:21]=C 10=20;20,21=21
107

[CH3:21][C:20](=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>[CH3-:21].CC(=[N+]1CCCC1)CCCC=O.C=[C:20]=[N+:10]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C [CH3:21][C:20](=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>[CH3-:21].CC(=[N+]1CCCC1)CCCC=O.C=[C:20]=[N+:10]1CCCC1 10=20;20,21=21
107

[H:20][CH:21]=[C:22]([CH3:23])[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>[H:20][N+:10]1(CCCC1)[C:22]#[CH:21].[CH3-:23].CC(=[N+]1CCCC1)CCCC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '42\tsigma\t17\t2; 16\tsigma\t15\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C > σ^*_C-C [H:20][CH:21]=[C:22]([CH3:23])[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>[H:20][N+:10]1(CCCC1)[C:22]#[CH:21].[CH3-:23].CC(=[N+]1CCCC1)CCCC=O 10=20;20,21=21,22;22,23=23
107

CC(=C)[N:10]1CC[CH2:21][CH2:20]1.CC(=[N+]1CCCC1)CCCC=O>>CC(=C)[N+:10](=[CH2:20])CC[CH2-:21].CC(=[N+]1CCCC1)CCCC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '18\tsigma\t19\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(=C)[N:10]1CC[CH2:21][CH2:20]1.CC(=[N+]1CCCC1)CCCC=O>>CC(=C)[N+:10](=[CH2:20])CC[CH2-:21].CC(=[N+]1CCCC1)CCCC=O 10=20;20,21=21
107

[H:21][CH:20]1CCC[N:10]1C(=C)C.CC(=[N+]1CCCC1)CCCC=O>>[H-:21].CC(=C)[N+:10]1=[CH:20]CCC1.CC(=[N+]1CCCC1)CCCC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '18\tsigma\t44\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-H [H:21][CH:20]1CCC[N:10]1C(=C)C.CC(=[N+]1CCCC1)CCCC=O>>[H-:21].CC(=C)[N+:10]1=[CH:20]CCC1.CC(=[N+]1CCCC1)CCCC=O 10=20;20,21=21
107

CC(=C)[N:10]1CC[CH2:20][CH2:21]1.CC(=[N+]1CCCC1)CCCC=O>>CC(=C)[N+:10]1(CC[CH2:20]1)[CH2-:21].CC(=[N+]1CCCC1)CCCC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '19\tsigma\t18\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(=C)[N:10]1CC[CH2:20][CH2:21]1.CC(=[N+]1CCCC1)CCCC=O>>CC(=C)[N+:10]1(CC[CH2:20]1)[CH2-:21].CC(=[N+]1CCCC1)CCCC=O 10=20;20,21=21
107

CC(=C)[N:10]1C[CH2:21][CH2:20]C1.CC(=[N+]1CCCC1)CCCC=O>>CC(=C)[N+:10]1(C[CH2:20]1)C[CH2-:21].CC(=[N+]1CCCC1)CCCC=O

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '19\tsigma\t20\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_C-C CC(=C)[N:10]1C[CH2:21][CH2:20]C1.CC(=[N+]1CCCC1)CCCC=O>>CC(=C)[N+:10]1(C[CH2:20]1)C[CH2-:21].CC(=[N+]1CCCC1)CCCC=O 10=20;20,21=21
107

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

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '32\tsigma\t10\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21](CCC=O)C(=[N+]1CCCC1)C.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N+]1CCCC1)[CH-:21]CCC=O 10=20;20,21=21
107

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

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '36\tsigma\t12\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21](CCC(=[N+]1CCCC1)C)C=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N+]1CCCC1)CC[CH-:21]C=O 10=20;20,21=21
107

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

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '44\tsigma\t18\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > σ^*_H-C [H:20][CH:21]1CCC[N:10]1C(=C)C.CC(=[N+]1CCCC1)CCCC=O>>[H:20][N+:10]1(CCC[CH-:21]1)C(=C)C.CC(=[N+]1CCCC1)CCCC=O 10=20;20,21=21
107

[H:20][CH2:21][C:22](=[N+:23]1CC[CH2:10][CH2:11]1)CCCC=O.CC(=C)N1CCCC1>>[H:20][CH2:10]CC[N:23]([CH2+:11])[C:22](=[CH2:21])CCCC=O.CC(=C)N1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('7\tsigma\t6\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CC[CH2:10][CH2:11]1)CCCC=O.CC(=C)N1CCCC1>>[H:20][CH2:10]CC[N:23]([CH2+:11])[C:22](=[CH2:21])CCCC=O.CC(=C)N1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1C[CH2:11][CH2:10]C1)CCCC=O.CC(=C)N1CCCC1>>[H:20][CH2:10]C[N:23](C[CH2+:11])[C:22](=[CH2:21])CCCC=O.CC(=C)N1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('7\tsigma\t8\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1C[CH2:11][CH2:10]C1)CCCC=O.CC(=C)N1CCCC1>>[H:20][CH2:10]C[N:23](C[CH2+:11])[C:22](=[CH2:21])CCCC=O.CC(=C)N1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC[CH2:11][CH:10]=O.CC(=C)N1CCCC1>>[H:20][CH:10]=O.CC(=C)N1CCCC1.[CH2:21]=[C:22](CC[CH2+:11])[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('13\tsigma\t12\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC[CH2:11][CH:10]=O.CC(=C)N1CCCC1>>[H:20][CH:10]=O.CC(=C)N1CCCC1.[CH2:21]=[C:22](CC[CH2+:11])[N:23]1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC[CH:11]=[O:10].CC(=C)N1CCCC1>>[H:20][O:10][CH+:11]CCC[C:22](=[CH2:21])[N:23]1CCCC1.CC(=C)N1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('14\tpi\t13\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
π_O=C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC[CH:11]=[O:10].CC(=C)N1CCCC1>>[H:20][O:10][CH+:11]CCC[C:22](=[CH2:21])[N:23]1CCCC1.CC(=C)N1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.C[C:11](=C)[N:10]1CCCC1>>[H:20][N:10]1CCCC1.C[C+:11]=C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsigma\t16\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_N-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.C[C:11](=C)[N:10]1CCCC1>>[H:20][N:10]1CCCC1.C[C+:11]=C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('17\tpi\t16\t2; 1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > π_C=C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.C[C:11](=[CH2:10])[N:12]1CCCC1>>[H:20][CH2:10][C:11](=[N+:12]1CCCC1)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10,11=10,20;12=11;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1CC[CH2:11][CH2:10]1>>[H:20][CH2:10]N(CC[CH2+:11])C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('18\tsigma\t19\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1CC[CH2:11][CH2:10]1>>[H:20][CH2:10]N(CC[CH2+:11])C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1C[CH2:11][CH2:10]C1>>[H:20][CH2:10]CN(C[CH2+:11])C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('19\tsigma\t20\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_C-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1C[CH2:11][CH2:10]C1>>[H:20][CH2:10]CN(C[CH2+:11])C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCC[CH:11]1[H:10])CCCC=O.CC(=C)N1CCCC1>>[H:10][H:20].CC(=C)N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCC[CH+:11]1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('24\tsigma\t6\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCC[CH:11]1[H:10])CCCC=O.CC(=C)N1CCCC1>>[H:10][H:20].CC(=C)N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCC[CH+:11]1 10,11=10,20;20,21=21,22;22,23=23
107

[H:10][CH2:11]C(=C)N1CCCC1.[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O>>[H:10][H:20].C=C([CH2+:11])N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('39\tsigma\t15\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=N [H:10][CH2:11]C(=C)N1CCCC1.[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O>>[H:10][H:20].C=C([CH2+:11])N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.[H:10][CH:11]1CCCN1C(=C)C>>[H:10][H:20].CC(=C)N1CCC[CH+:11]1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('44\tsigma\t18\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_H-C > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.[H:10][CH:11]1CCCN1C(=C)C>>[H:10][H:20].CC(=C)N1CCC[CH+:11]1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10,11=10,20;20,21=21,22;22,23=23
107

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1CCCC1.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=C)N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

C[C:21](=[CH2:20])[N:22]1CCC[CH2:23]1.CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>CC(=C)[N+:10]1(CCCC1)[CH2:20][C:21](=[N:22]CCC[CH2-:23])C.CC(=[N+]1CCCC1)CCCC=O

[H:10042][C:10017](=[C:10016]([C:10015]([H:10039])([H:10040])[H:10041])[N:10001]1[C:10021]([C:10020]([C:10019]([C:10018]1([H:10044])[H:10045])([H:10046])[H:10047])([H:10048])[H:10049])([H:10050])[H:10051])[H:10043].[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('1\tsp3\tNone\t2', '10017\tpi\t10016\t2; 10001\tsigma\t10018\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1CCCC1.CC(=C)[N:10]1CCCC1>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=C)N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
n_N > π^*_C=C > σ^*_N-C C[C:21](=[CH2:20])[N:22]1CCC[CH2:23]1.CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>CC(=C)[N+:10]1(CCCC1)[CH2:20][C:21](=[N:22]CCC[CH2-:23])C.CC(=[N+]1CCCC1)CCCC=O 10=20;20,21=21,22;22,23=23
108

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N+]1CCCC1)CCCC=O.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:11][CH2:10]C(=[N+]1CCCC1)CCCC=O.[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1CCCC1>>[H+:11].[H:20][CH2:10]C(=[N+]1CCCC1)CCCC=O.CC(=C)N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:10038][C:10013](=[O:10014])[C:10012]([H:10036])([H:10037])[C:10011]([H:10034])([H:10035])[C:10010]([H:10032])([H:10033])[C:10003](=[N+:10004]1[C:10009]([C:10008]([C:10007]([C:10006]1([H:10024])[H:10025])([H:10026])[H:10027])([H:10028])[H:10029])([H:10030])[H:10031])[C:10002]([H:10005])([H:10022])[H:10023].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('10002\tsigma\t10005\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N+]1CCCC1)CCCC=O.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_C-H > σ^*_H-C > π^*_C=N [H:11][CH2:10]C(=[N+]1CCCC1)CCCC=O.[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1CCCC1>>[H+:11].[H:20][CH2:10]C(=[N+]1CCCC1)CCCC=O.CC(=C)N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10,11=10,20;20,21=21,22;22,23=23
109

[H:13][CH2:12][C:11](=[N+:10]1CCCC1)CCCC=O.[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1CCCC1>>[H+:13].[H:20][N+:10]1(CCCC1)[C:11](=[CH2:12])CCCC=O.CC(=C)N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1

[H:42][C:17](=[C:16]([C:15]([H:39])([H:40])[H:41])[N:1]1[C:21]([C:20]([C:19]([C:18]1([H:44])[H:45])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:43].[H:10038][C:10013](=[O:10014])[C:10012]([H:10036])([H:10037])[C:10011]([H:10034])([H:10035])[C:10010]([H:10032])([H:10033])[C:10003](=[N+:10004]1[C:10009]([C:10008]([C:10007]([C:10006]1([H:10024])[H:10025])([H:10026])[H:10027])([H:10028])[H:10029])([H:10030])[H:10031])[C:10002]([H:10005])([H:10022])[H:10023].[H:38][C:13](=[O:14])[C:12]([H:36])([H:37])[C:11]([H:34])([H:35])[C:10]([H:32])([H:33])[C:3](=[N+:4]1[C:9]([C:8]([C:7]([C:6]1([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])([H:30])[H:31])[C:2]([H:5])([H:22])[H:23]
('1\tsp3\tNone\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2') ('10004\tpi\t10003\t2; 10002\tsigma\t10005\t2', '5\tsigma\t2\t2; 3\tpi\t4\t2')
n_N > σ^*_H-C > π^*_C=N [H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)[N:10]1CCCC1.CC(=[N+]1CCCC1)CCCC=O>>[H:20][N+:10]1(CCCC1)C(=C)C.CC(=[N+]1CCCC1)CCCC=O.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10=20;20,21=21,22;22,23=23
σ_C-H > π_N=C > σ^*_H-C > π^*_C=N [H:13][CH2:12][C:11](=[N+:10]1CCCC1)CCCC=O.[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCCC=O.CC(=C)N1CCCC1>>[H+:13].[H:20][N+:10]1(CCCC1)[C:11](=[CH2:12])CCCC=O.CC(=C)N1CCCC1.[CH2:21]=[C:22](CCCC=O)[N:23]1CCCC1 10,11=10,20;12,13=11,12;20,21=21,22;22,23=23
109

C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21]

C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21]C2=C1.[N+](=O)=O>>[CH-:21]1[CH:20]2C=C[C+:11]3[CH:10]2C=CC=C31.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '3\tpi\t4\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21]C2=C1.[N+](=O)=O>>[CH-:21]1[CH:20]2C=C[C+:11]3[CH:10]2C=CC=C31.[N+](=O)=O 10,11=10,20;20,21=21
110

C1=C[CH:10]=[C:11]2C=C[CH:21]=[CH:20]C2=C1.[N+](=O)=O>>[CH-:21]1C=C[C+:11]2[CH:10]3[CH:20]1C2=CC=C3.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '4\tpi\t3\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C C1=C[CH:10]=[C:11]2C=C[CH:21]=[CH:20]C2=C1.[N+](=O)=O>>[CH-:21]1C=C[C+:11]2[CH:10]3[CH:20]1C2=CC=C3.[N+](=O)=O 10,11=10,20;20,21=21
110

[H:21][C:20]1=CC=C[C:11]2=[CH:10]C=CC=C12.[N+](=O)=O>>[H-:21].C1=C[CH:10]2[C:20]3=CC=C[C+:11]2C3=C1.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '4\tsigma\t15\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=CC=C[C:11]2=[CH:10]C=CC=C12.[N+](=O)=O>>[H-:21].C1=C[CH:10]2[C:20]3=CC=C[C+:11]2C3=C1.[N+](=O)=O 10,11=10,20;20,21=21
110

C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21][C:22]2=[CH:23]1.[N+](=O)=O>>[CH-:23]1C=C[CH:10]2[CH:20]3C=C[C+:11]2[C:22]1=[CH:21]3.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '3\tpi\t4\t2; 7\tpi\t8\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > π^*_C=C C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21][C:22]2=[CH:23]1.[N+](=O)=O>>[CH-:23]1C=C[CH:10]2[CH:20]3C=C[C+:11]2[C:22]1=[CH:21]3.[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
110

[H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C:11]2=[CH:10]1.[N+](=O)=O>>[H:20][CH:10]([C:21]#[CH:22])[C+:11]1C=CC=CC1=[CH-:23].[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '18\tsigma\t10\t2; 9\tsigma\t8\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C:11]2=[CH:10]1.[N+](=O)=O>>[H:20][CH:10]([C:21]#[CH:22])[C+:11]1C=CC=CC1=[CH-:23].[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
110

[CH:20]1=[CH:21][CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[CH-:21]1[CH:20]2[CH:10]1[C+:11]3C=CC=CC3=C2.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '9\tpi\t10\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C [CH:20]1=[CH:21][CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[CH-:21]1[CH:20]2[CH:10]1[C+:11]3C=CC=CC3=C2.[N+](=O)=O 10,11=10,20;20,21=21
110

[CH:22]1=[CH:23][CH:10]=[C:11]2C=CC=C[C:20]2=[CH:21]1.[N+](=O)=O>>[CH-:23]1[CH:22]=[CH:21][C:20]23[CH:10]1[C+:11]2C=CC=C3.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '7\tpi\t8\t2; 9\tpi\t10\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > π^*_C=C [CH:22]1=[CH:23][CH:10]=[C:11]2C=CC=C[C:20]2=[CH:21]1.[N+](=O)=O>>[CH-:23]1[CH:22]=[CH:21][C:20]23[CH:10]1[C+:11]2C=CC=C3.[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
110

[H:20][C:21]1=C2C=CC=C[C:11]2=[CH:10][CH:23]=[CH:22]1.[N+](=O)=O>>[H:20][CH:10]1[CH-:23][CH:22]=[C:21]=C2[C+:11]1C=CC=C2.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '16\tsigma\t8\t2; 9\tpi\t10\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C2C=CC=C[C:11]2=[CH:10][CH:23]=[CH:22]1.[N+](=O)=O>>[H:20][CH:10]1[CH-:23][CH:22]=[C:21]=C2[C+:11]1C=CC=C2.[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
110

C1=C[CH:10]=[C:11]2[CH:20]=[CH:21]C=CC2=C1.[N+](=O)=O>>[CH-:21]1C=CC2=CC=C[CH:10]3[CH:20]1[C+:11]32.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '11\tpi\t12\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C C1=C[CH:10]=[C:11]2[CH:20]=[CH:21]C=CC2=C1.[N+](=O)=O>>[CH-:21]1C=CC2=CC=C[CH:10]3[CH:20]1[C+:11]32.[N+](=O)=O 10,11=10,20;20,21=21
110

[H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2[CH:23]=[CH:22]1.[N+](=O)=O>>[H:20][CH:10]1C=CC=C2[C+:11]1[CH-:23][CH:22]=[C:21]=C2.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '14\tsigma\t3\t2; 12\tpi\t11\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2[CH:23]=[CH:22]1.[N+](=O)=O>>[H:20][CH:10]1C=CC=C2[C+:11]1[CH-:23][CH:22]=[C:21]=C2.[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
110

C1=C[CH:10]=[C:11]2C=[CH:20][CH:21]=CC2=C1.[N+](=O)=O>>[CH-:21]=CC1=CC=C[CH:10]2[C+:11]1C=[CH:20]2.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '12\tsigma\t3\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-C C1=C[CH:10]=[C:11]2C=[CH:20][CH:21]=CC2=C1.[N+](=O)=O>>[CH-:21]=CC1=CC=C[CH:10]2[C+:11]1C=[CH:20]2.[N+](=O)=O 10,11=10,20;20,21=21
110

[H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[CH:10]=[C:11]12.[N+](=O)=O>>[H:20][CH:10]1C=CC=C([C+:11]1[C:21]#[CH:22])C=[CH-:23].[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '20\tsigma\t11\t2; 12\tsigma\t3\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[CH:10]=[C:11]12.[N+](=O)=O>>[H:20][CH:10]1C=CC=C([C+:11]1[C:21]#[CH:22])C=[CH-:23].[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
110

[H:21][C:20]1=C[C:11]2=[CH:10]C=CC=C2C=C1.[N+](=O)=O>>[H-:21].C1=C[CH:10]2[C:20]3=C[C+:11]2C(=C1)C=C3.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '12\tsigma\t21\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=C[C:11]2=[CH:10]C=CC=C2C=C1.[N+](=O)=O>>[H-:21].C1=C[CH:10]2[C:20]3=C[C+:11]2C(=C1)C=C3.[N+](=O)=O 10,11=10,20;20,21=21
110

C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:21](=[O:20])=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[O:20][N:21]=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '13\tpi\t5\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_O=N C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:21](=[O:20])=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[O:20][N:21]=O 10,11=10,20;20,21=21
110

[H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2C=C1.[N+](=O)=O>>[H:20][CH:10]1C=CC=C2[C+:11]1C=C[C-:21]=C2.[N+](=O)=O

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '14\tsigma\t3\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2C=C1.[N+](=O)=O>>[H:20][CH:10]1C=CC=C2[C+:11]1C=C[C-:21]=C2.[N+](=O)=O 10,11=10,20;20,21=21
110

C1=CC=C2C=C[CH:10]=[CH:11]C2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2[CH+:11][CH:10](C=CC2=C1)[N+:20](=O)[O-:21]

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('3\tpi\t4\t2', '5\tpi\t6\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_N=O C1=CC=C2C=C[CH:10]=[CH:11]C2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2[CH+:11][CH:10](C=CC2=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
110

C1=CC=C2[CH:10]=[CH:11][CH:12]=[CH:13]C2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2[CH:10]([CH:11]=[CH:12][CH+:13]C2=C1)[N+:20](=O)[O-:21]

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('11\tpi\t12\t2; 3\tpi\t4\t2', '5\tpi\t6\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > π^*_N=O C1=CC=C2[CH:10]=[CH:11][CH:12]=[CH:13]C2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2[CH:10]([CH:11]=[CH:12][CH+:13]C2=C1)[N+:20](=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
110

[H:13][C:12]1=CC2=CC=CC=C2[CH:10]=[CH:11]1.[N+:20](=O)=[O:21]>>[H+:13].C1=CC=C2[CH:10]([CH:11]=[C:12]=CC2=C1)[N+:20](=O)[O-:21]

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('11\tpi\t12\t2; 3\tsigma\t14\t2', '5\tpi\t6\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_N=O [H:13][C:12]1=CC2=CC=CC=C2[CH:10]=[CH:11]1.[N+:20](=O)=[O:21]>>[H+:13].C1=CC=C2[CH:10]([CH:11]=[C:12]=CC2=C1)[N+:20](=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
110

[CH:11]1=CC=C2C=CC=CC2=[CH:10]1.[N+:20](=O)=[O:21]>>[CH+:11]=CC=C1C=CC=CC1=[CH:10][N+:20](=O)[O-:21]

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('8\tsigma\t9\t2', '5\tpi\t6\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
σ_C-C > π^*_N=O [CH:11]1=CC=C2C=CC=CC2=[CH:10]1.[N+:20](=O)=[O:21]>>[CH+:11]=CC=C1C=CC=CC1=[CH:10][N+:20](=O)[O-:21] 10,11=10,20;20,21=21
110

[H:13][C:12]1=C2C=CC=CC2=C[CH:10]=[CH:11]1.[N+:20](=O)=[O:21]>>[H+:13].C1=CC2=C[CH:10]([CH:11]=[C:12]=C2C=C1)[N+:20](=O)[O-:21]

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('10\tpi\t9\t2; 8\tsigma\t16\t2', '5\tpi\t6\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
σ_C-H > π_C=C > π^*_N=O [H:13][C:12]1=C2C=CC=CC2=C[CH:10]=[CH:11]1.[N+:20](=O)=[O:21]>>[H+:13].C1=CC2=C[CH:10]([CH:11]=[C:12]=C2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
110

[H:10][C:11]1=CC=C2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>[H:10][N+:20](=O)[O-:21].C1=CC2=CC=[C+:11]C=C2C=C1

[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('17\tsigma\t9\t2', '5\tpi\t6\t2')
π_C=C > π^*_N=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
σ_H-C > π^*_N=O [H:10][C:11]1=CC=C2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>[H:10][N+:20](=O)[O-:21].C1=CC2=CC=[C+:11]C=C2C=C1 10,11=10,20;20,21=21
110

C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21]

C1=[CH:21][CH:20]=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[CH-:21]=CC=C1C=CC=CC1=[CH:20][CH:10]2C=CC=C3[C+:11]2C=CC=C3.[N+](=O)=O

[H:10017][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10016])[H:10015])[H:10014])[H:10021])[H:10020])[H:10019])[H:10018].[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10002\tsigma\t10010\t2')
π_C=C > π^*_N=O C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-C C1=[CH:21][CH:20]=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[CH-:21]=CC=C1C=CC=CC1=[CH:20][CH:10]2C=CC=C3[C+:11]2C=CC=C3.[N+](=O)=O 10,11=10,20;20,21=21
111

[H:23][C:22]1=C2C=CC=CC2=C[CH:20]=[CH:21]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[H-:23].C1=CC2=C[CH:20]([CH:21]=[C:22]=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.[N+](=O)=O

[H:10017][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10016])[H:10015])[H:10014])[H:10021])[H:10020])[H:10019])[H:10018].[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10009\tpi\t10010\t2; 10002\tsigma\t10019\t2')
π_C=C > π^*_N=O C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=C2C=CC=CC2=C[CH:20]=[CH:21]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[H-:23].C1=CC2=C[CH:20]([CH:21]=[C:22]=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
111

[H:20][C:21]1=CC=C2C=CC=CC2=[C:22]1[H:23].C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[H-:23].[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC2=CC=[C:21]=[C:22]=C2C=C1.[N+](=O)=O

[H:10017][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10016])[H:10015])[H:10014])[H:10021])[H:10020])[H:10019])[H:10018].[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10018\tsigma\t10010\t2; 10002\tsigma\t10019\t2')
π_C=C > π^*_N=O C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CC=C2C=CC=CC2=[C:22]1[H:23].C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[H-:23].[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC2=CC=[C:21]=[C:22]=C2C=C1.[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
111

[H:20][C:21]1=[C:22]2[CH:23]=CC=CC2=CC=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.[CH-:23]=CC=CC1=CC=C[C:21]#[C:22]1.[N+](=O)=O

[H:10017][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10016])[H:10015])[H:10014])[H:10021])[H:10020])[H:10019])[H:10018].[H:17][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:16])[H:15])[H:14])[H:21])[H:20])[H:19])[H:18].[N+:5](=[O:13])=[O:6]
('2\tpi\t1\t2', '5\tpi\t6\t2') ('2\tpi\t1\t2', '10019\tsigma\t10002\t2; 10001\tsigma\t10011\t2')
π_C=C > π^*_N=O C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+:20](=O)=[O:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[N+:20](=O)[O-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2[CH:23]=CC=CC2=CC=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[N+](=O)=O>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.[CH-:23]=CC=CC1=CC=C[C:21]#[C:22]1.[N+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
111

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-]

[H:21][C@:20]1(C=CC=C2[C+]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=CC=C[C@@:20]([C+]2C=C1)([N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-H [H:21][C@:20]1(C=CC=C2[C+]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=CC=C[C@@:20]([C+]2C=C1)([N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21
113

[H:20][C:21]1=CC=C2C=CC=C[C+:23]2[C@@H:22]1[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C:23]C(=CC=[C:21]=[C@@H:22][N+](=O)[O-])C=C1

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t5\t2; 2\tsigma\t1\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=C2C=CC=C[C+:23]2[C@@H:22]1[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C:23]C(=CC=[C:21]=[C@@H:22][N+](=O)[O-])C=C1 10=20;20,21=21,22;22,23=23
113

C1=CC2=C[CH:20]=[CH:21][C@H:22]([C+]2C=C1)[N+:23](=O)[O-].OS(=O)(=O)[O-:10]>>C1=CC2=C[CH:20]([CH:21]=[C@H:22][C+]2C=C1)[O:10]S(=O)(=O)O.[N:23](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-N C1=CC2=C[CH:20]=[CH:21][C@H:22]([C+]2C=C1)[N+:23](=O)[O-].OS(=O)(=O)[O-:10]>>C1=CC2=C[CH:20]([CH:21]=[C@H:22][C+]2C=C1)[O:10]S(=O)(=O)O.[N:23](=O)[O-] 10=20;20,21=21,22;22,23=23
113

C1=CC2=C[CH:20]=[CH:21][C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1[CH:20](C=C2C=CC=C[C+]2[C@@H]1[N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C C1=CC2=C[CH:20]=[CH:21][C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1[CH:20](C=C2C=CC=C[C+]2[C@@H]1[N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21
113

C1=C[C:20]2=[CH:21][CH:22]=[CH:23][C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:23]1[CH:22]=[CH:21][C:20]2(C=CC=C[C+]2[C@@H]1[N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tpi\t4\t2; 6\tpi\t5\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > π^*_C=C C1=C[C:20]2=[CH:21][CH:22]=[CH:23][C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:23]1[CH:22]=[CH:21][C:20]2(C=CC=C[C+]2[C@@H]1[N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
113

[H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C+]2[C@@H]1[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=C1C=CC=C[C+]1[C@@H]([C:21]#[CH:22])[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t5\t2; 6\tsigma\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C+]2[C@@H]1[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=C1C=CC=C[C+]1[C@@H]([C:21]#[CH:22])[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

[H:20][C:21]1=[C:22]2C=CC=C[C+:23]2[C@@H](C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C:22]#[C:21]C=C[C@H]([C:23]C=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t4\t2; 7\tsigma\t1\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2C=CC=C[C+:23]2[C@@H](C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C:22]#[C:21]C=C[C@H]([C:23]C=C1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

[CH:20]1=[CH:21][C:22]2=CC=C[C@H]([C+:23]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C@H]([C:23]C=C[CH:20]([CH:21]=[C:22]=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tpi\t12\t2; 7\tsigma\t1\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-C [CH:20]1=[CH:21][C:22]2=CC=C[C@H]([C+:23]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C@H]([C:23]C=C[CH:20]([CH:21]=[C:22]=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

C1=C[C:21]2=[CH:20]C=C[C@H:23]([C+:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C+:22]=[C:21](C=C1)[CH:20](C=C[C@@H-:23][N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-C C1=C[C:21]2=[CH:20]C=C[C@H:23]([C+:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C+:22]=[C:21](C=C1)[CH:20](C=C[C@@H-:23][N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
113

[H:20][C:21]1=CC=CC2=CC=C[C@H]([C+:22]12)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C@H]([C:22]2=[C:21]=CC=CC2=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tsigma\t8\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][C:21]1=CC=CC2=CC=C[C@H]([C+:22]12)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C@H]([C:22]2=[C:21]=CC=CC2=C1)[N+](=O)[O-] 10=20;20,21=21,22
113

[H:20][C:21]1=[CH:22][C+:23]2[C@@H](C=CC=C2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]#[C:21]C=CC1=CC=C[C@H]([C:23]1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t9\t2; 8\tsigma\t1\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C+:23]2[C@@H](C=CC=C2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH:22]#[C:21]C=CC1=CC=C[C@H]([C:23]1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

[H:20][C:21]1=[C:22]([C+]2[C@@H](C=CC=C2C=C1)[N+](=O)[O-])[H:23].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@H]([C+]2[C:22]#[C:21]C=CC2=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t9\t2; 8\tsigma\t23\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([C+]2[C@@H](C=CC=C2C=C1)[N+](=O)[O-])[H:23].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@H]([C+]2[C:22]#[C:21]C=CC2=C1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

[H:20][C:21]1=CC2=CC=C[C@H]([C+]2[CH:23]=[CH:22]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1[CH:22]=[C:21]=CC2=CC=C[C@H]([C+]21)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '25\tsigma\t11\t2; 9\tpi\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC2=CC=C[C@H]([C+]2[CH:23]=[CH:22]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1[CH:22]=[C:21]=CC2=CC=C[C@H]([C+]21)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

[CH:21]1=CC2=CC=C[C@H]([C+]2C=[CH:20]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]=CC1=CC=C[C@H]([C+]1C=[CH:20][O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-C [CH:21]1=CC2=CC=C[C@H]([C+]2C=[CH:20]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]=CC1=CC=C[C@H]([C+]1C=[CH:20][O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21
113

[H:20][C:21]1=[CH:22][CH:23]=C[C+]2C1=CC=C[C@H]2[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=C[C+]1[C@@H](C=CC=C1[C:21]#[CH:22])[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tsigma\t12\t2; 11\tsigma\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[C+]2C1=CC=C[C@H]2[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=C[C+]1[C@@H](C=CC=C1[C:21]#[CH:22])[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

[H:20][C:21]1=C[C+]2[C@@H](C=CC=C2[CH:23]=[CH:22]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1[CH:22]=[C:21]=C[C+]2C1=CC=C[C@H]2[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t9\t2; 11\tpi\t12\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C+]2[C@@H](C=CC=C2[CH:23]=[CH:22]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1[CH:22]=[C:21]=C[C+]2C1=CC=C[C@H]2[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

[H:23][C:22]1=CC2=CC=C[C@H]([C+]2[CH:20]=[CH:21]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:23].C1=C[C@H]([C+]2[CH:20]([CH:21]=[C:22]=CC2=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tpi\t9\t2; 11\tsigma\t25\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC2=CC=C[C@H]([C+]2[CH:20]=[CH:21]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:23].C1=C[C@H]([C+]2[CH:20]([CH:21]=[C:22]=CC2=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
113

[CH:21]1=[CH:20]C2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1C=C[C+]2[C@@H](C=CC=C2[CH:20]1[O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tpi\t11\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C [CH:21]1=[CH:20]C2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1C=C[C+]2[C@@H](C=CC=C2[CH:20]1[O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21
113

C1=CC2=CC=C[C@H:21]([C+]2C=C1)[N+:20](=O)[O-].OS(=O)(=O)[O-:10]>>[C@@H-:21]1C=CC=C2[C+]1C=CC=C2.[N+:20](=O)([O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_N-C C1=CC2=CC=C[C@H:21]([C+]2C=C1)[N+:20](=O)[O-].OS(=O)(=O)[O-:10]>>[C@@H-:21]1C=CC=C2[C+]1C=CC=C2.[N+:20](=O)([O-])[O:10]S(=O)(=O)O 10=20;20,21=21
113

[H:21][O:20]S(=O)(=O)[O-:10].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-]>>[H-:21].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-].O=S1(=O)[O:20][O:10]1

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t27\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_O-H [H:21][O:20]S(=O)(=O)[O-:10].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-]>>[H-:21].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-].O=S1(=O)[O:20][O:10]1 10=20;20,21=21
113

[H:20][C:21]1=C[C+]2[C@@H](C=CC=C2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C@H]([C+]2C=[C-:21]C=CC2=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][C:21]1=C[C+]2[C@@H](C=CC=C2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C@H]([C+]2C=[C-:21]C=CC2=C1)[N+](=O)[O-] 10=20;20,21=21
113

[H:20][C:21]1=CC=C[C+]2C1=CC=C[C@H]2[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C@H]([C+]2C=CC=[C-:21]C2=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tsigma\t12\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][C:21]1=CC=C[C+]2C1=CC=C[C@H]2[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C@H]([C+]2C=CC=[C-:21]C2=C1)[N+](=O)[O-] 10=20;20,21=21
113

[H:20][C@:21]1(C=[CH:11][CH:10]=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]=C1C=CC=C[C:22]1=[C@@:21](C=[CH+:11])[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsigma\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=[CH:11][CH:10]=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]=C1C=CC=C[C:22]1=[C@@:21](C=[CH+:11])[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
113

[H:20][C@:21]1([CH:10]=[CH:11][CH:12]=[C:13]2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=C[C:22]2=[C@@:21]1[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2; 4\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1([CH:10]=[CH:11][CH:12]=[C:13]2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=C[C:22]2=[C@@:21]1[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
113

[H:20][C@:21]1(C=C[CH:11]=[C:10]2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][C:10]12C=CC=C[C:22]1=[C@@:21](C=C[CH+:11]2)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=C[CH:11]=[C:10]2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][C:10]12C=CC=C[C:22]1=[C@@:21](C=C[CH+:11]2)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
113

[H:20][C@:21]1(C=CC=[C:10]2[C+:22]1C=CC=[CH:11]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][C:10]1=CC=C[C@:21](=[C:22]1C=CC=[CH+:11])[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=[C:10]2[C+:22]1C=CC=[CH:11]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][C:10]1=CC=C[C@:21](=[C:22]1C=CC=[CH+:11])[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
113

[H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C:22]2=[C@@:21](C=CC=C2[CH+:11]1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C:22]2=[C@@:21](C=CC=C2[CH+:11]1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
113

[H:13][C:12]1=CC2=CC=C[C@@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@:21](=[C:22]12)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 11\tsigma\t25\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC2=CC=C[C@@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@:21](=[C:22]12)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
113

[H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 12\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
113

[H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@@:21]2([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 12\tsigma\t26\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@@:21]2([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
113

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+:10](=O)[O-:11].OS(=O)(=O)[O-]>>[H:20][N+:10](=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[O:11].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tsigma\t15\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_N-O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+:10](=O)[O-:11].OS(=O)(=O)[O-]>>[H:20][N+:10](=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[O:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
113

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=[O:10])[O-].OS(=O)(=O)[O-]>>[H:20][O+:10]=[N+]([C@:21]1=[C:22]2C=CC=CC2=CC=C1)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('14\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=[O:10])[O-].OS(=O)(=O)[O-]>>[H:20][O+:10]=[N+]([C@:21]1=[C:22]2C=CC=CC2=CC=C1)[O-].OS(=O)(=O)[O-] 10=20;20,21=21,22
113

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].[OH:10]S(=O)(=O)[O-]>>[H:20][OH+:10]S(=O)(=O)[O-].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('16\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].[OH:10]S(=O)(=O)[O-]>>[H:20][OH+:10]S(=O)(=O)[O-].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
113

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].O[S:10](=[O:11])(=O)[O-]>>[H:20][S:10](=O)(O)([O-])[O+:11].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('17\tpi\t18\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_S=O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].O[S:10](=[O:11])(=O)[O-]>>[H:20][S:10](=O)(O)([O-])[O+:11].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10,11=10,20;20,21=21,22
113

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].O[S:11](=[O:10])(=O)[O-]>>[H:20][O:10][S+:11](=O)(O)[O-].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('18\tpi\t17\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_O=S > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].O[S:11](=[O:10])(=O)[O-]>>[H:20][O:10][S+:11](=O)(O)[O-].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10,11=10,20;20,21=21,22
113

[H:10][C:11]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=[C+:11][C@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('20\tsigma\t5\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=[C+:11][C@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
113

[H:10][C:11]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])[N+](=O)[O-])C=C1.OS(=O)(=O)[O-]>>[H:10][H:20].C1=C[C@:21](=[C:22]2C=[C+:11]C=CC2=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('24\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])[N+](=O)[O-])C=C1.OS(=O)(=O)[O-]>>[H:10][H:20].C1=C[C@:21](=[C:22]2C=[C+:11]C=CC2=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
113

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].[H:10][O:11]S(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].[O-]S(=O)(=O)[O+:11]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('27\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_H-O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].[H:10][O:11]S(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].[O-]S(=O)(=O)[O+:11] 10,11=10,20;20,21=21,22
113

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-]

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@H:10]([C+:11]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H][C@:10]([H:20])(C=CC=C1C=CC=C[C+2:11]1)[N+](=O)[O-].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:10025][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[N+:10013](=[O:10014])[O-:10015])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10001\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@H:10]([C+:11]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H][C@:10]([H:20])(C=CC=C1C=CC=C[C+2:11]1)[N+](=O)[O-].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
115

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@H:10]([C+]2C=C1)[N+:11](=O)[O-].OS(=O)(=O)[O-]>>[H][C@@:10]1(C=CC=C2[C+]1C=CC=C2)[H:20].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].[N+2:11](=O)[O-].OS(=O)(=O)[O-]

[H:10025][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[N+:10013](=[O:10014])[O-:10015])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10013\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-N > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@H:10]([C+]2C=C1)[N+:11](=O)[O-].OS(=O)(=O)[O-]>>[H][C@@:10]1(C=CC=C2[C+]1C=CC=C2)[H:20].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].[N+2:11](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
115

[H:10][C@:11]1(C=CC=C2[C+]1C=CC=C2)[N+](=O)[O-].[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:10][H:20].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@+:11]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:10025][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[N+:10013](=[O:10014])[O-:10015])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C@:11]1(C=CC=C2[C+]1C=CC=C2)[N+](=O)[O-].[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:10][H:20].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@+:11]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
115

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t3\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-H [H:21][C@@:20]1(C=CC=C2[C+]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=CC=C[C@:20]([C+]2C=C1)([N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21
116

[H:20][C:21]1=CC=C2C=CC=C[C+]2[C@@:22]1([H:23])[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=[C:21]=[C@@:22]([C+]2C=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t5\t2; 2\tsigma\t3\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CC=C2C=CC=C[C+]2[C@@:22]1([H:23])[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=[C:21]=[C@@:22]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

C1=CC2=C[CH:20]=[CH:21][C@@H:22]([C+:23]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C:23]C(=C[CH:20]([CH:21]=[C@@H:22][N+](=O)[O-])[O:10]S(=O)(=O)O)C=C1

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t1\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-C C1=CC2=C[CH:20]=[CH:21][C@@H:22]([C+:23]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C:23]C(=C[CH:20]([CH:21]=[C@@H:22][N+](=O)[O-])[O:10]S(=O)(=O)O)C=C1 10=20;20,21=21,22;22,23=23
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t5\t2; 2\tsigma\t1\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=C2C=CC=C[C+:23]2[C@H:22]1[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C:23]C(=CC=[C:21]=[C@H:22][N+](=O)[O-])C=C1 10=20;20,21=21,22;22,23=23
116

C1=CC2=CC=[CH:21][C@@H:20]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]=CC=C1C=CC=C[C+]1[C@H:20]([N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t5\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-C C1=CC2=CC=[CH:21][C@@H:20]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]=CC=C1C=CC=C[C+]1[C@H:20]([N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21
116

[H:20][C:21]1=CC=C2C=CC=C[C+]2[C@H:22]1[N+:23](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=[C:21]=[C@H:22][C+]2C=C1.[N:23](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '20\tsigma\t5\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-N [H:20][C:21]1=CC=C2C=CC=C[C+]2[C@H:22]1[N+:23](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=[C:21]=[C@H:22][C+]2C=C1.[N:23](=O)[O-] 10=20;20,21=21,22;22,23=23
116

[H:20][C:21]1=[C:22]([C@@H]([C+]2C=CC=CC2=C1)[N+](=O)[O-])[H:23].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=CC2=C[C:21]#[C:22][C@@H]([C+]2C=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tsigma\t6\t2; 5\tsigma\t20\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([C@@H]([C+]2C=CC=CC2=C1)[N+](=O)[O-])[H:23].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=CC2=C[C:21]#[C:22][C@@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

C1=CC2=[CH:21][CH:20]=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]=C1C=CC=C[C+]1[C@H](C=[CH:20][O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tsigma\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-C C1=CC2=[CH:21][CH:20]=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]=C1C=CC=C[C+]1[C@H](C=[CH:20][O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21
116

[H:23][C:22]1=C[C@@H]([C+]2C=CC=CC2=[C:21]1[H:20])[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=CC2=[C:21]=[C:22]=C[C@@H]([C+]2C=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t4\t2; 6\tsigma\t21\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:23][C:22]1=C[C@@H]([C+]2C=CC=CC2=[C:21]1[H:20])[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=CC2=[C:21]=[C:22]=C[C@@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

C1=C[C:23]2=[CH:22][CH:21]=[CH:20][C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C-:23]2[CH:22]=[CH:21][CH:20]([C@@H]([C+]2C=C1)[N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '5\tpi\t6\t2; 4\tpi\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > π^*_C=C C1=C[C:23]2=[CH:22][CH:21]=[CH:20][C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C-:23]2[CH:22]=[CH:21][CH:20]([C@@H]([C+]2C=C1)[N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
116

[H:21][C:20]1=C2C=CC=C[C+]2[C@H](C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=[C:20](C=C[C@@H]([C+]2C=C1)[N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tsigma\t22\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-H [H:21][C:20]1=C2C=CC=C[C+]2[C@H](C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=[C:20](C=C[C@@H]([C+]2C=C1)[N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21
116

C1=C[C:20]2=[CH:21]C=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1C=C[C@@H]([C+]2[C:20]1(C=CC=C2)[O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tpi\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C C1=C[C:20]2=[CH:21]C=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1C=C[C@@H]([C+]2[C:20]1(C=CC=C2)[O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21
116

[H:20][C:21]1=[C:22]2[CH:23]=CC=C[C+]2[C@H](C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=CC=C[C+]1[C:22]#[C:21]C=C[C@@H]1[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t4\t2; 7\tsigma\t12\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2[CH:23]=CC=C[C+]2[C@H](C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=CC=C[C+]1[C:22]#[C:21]C=C[C@@H]1[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t4\t2; 7\tsigma\t1\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2C=CC=C[C+:23]2[C@H](C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C:22]#[C:21]C=C[C@@H]([C:23]C=C1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

[H:20][C:21]1=CC=C[C+:23]2[C:22]1=CC=C[C@@H]2[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C:23][C@H](C=CC=[C:22]=[C:21]=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tsigma\t12\t2; 7\tsigma\t1\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=C[C+:23]2[C:22]1=CC=C[C@@H]2[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C:23][C@H](C=CC=[C:22]=[C:21]=C1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

C1=C[C:21]2=CC=C[C@@H]([C+:20]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C-:21]=CC=C[C@@H]([C+:20](C=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-C C1=C[C:21]2=CC=C[C@@H]([C+:20]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C-:21]=CC=C[C@@H]([C+:20](C=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21
116

[H:20][C:21]1=CC=CC2=CC=C[C@@H:23]([C+:22]12)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC(=CC=C[C@H-:23][N+](=O)[O-])[C+:22]=[C:21]=C1

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tsigma\t8\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=CC2=CC=C[C@@H:23]([C+:22]12)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC(=CC=C[C@H-:23][N+](=O)[O-])[C+:22]=[C:21]=C1 10=20;20,21=21,22;22,23=23
116

C1=CC2=CC=C[C@@H]([C+:20]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C:20]2(C=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > p_C C1=CC2=CC=C[C@@H]([C+:20]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C:20]2(C=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20
116

C1=C[C:21]2=[CH:20]C=C[C@@H]([C+:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C:22]2=[C:21](C=C1)[CH:20](C=C[C@@H]2[N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > p_C C1=C[C:21]2=[CH:20]C=C[C@@H]([C+:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C:22]2=[C:21](C=C1)[CH:20](C=C[C@@H]2[N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21,22
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tsigma\t8\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][C:21]1=CC=CC2=CC=C[C@@H]([C+:22]12)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=C[C@@H]([C:22]2=[C:21]=CC=CC2=C1)[N+](=O)[O-] 10=20;20,21=21,22
116

C1=CC2=CC=C[C@@H]([C+]2[CH:20]=[CH:21]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1C=CC2=CC=C[C@@H]([C+]2[CH:20]1[O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tpi\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C C1=CC2=CC=C[C@@H]([C+]2[CH:20]=[CH:21]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1C=CC2=CC=C[C@@H]([C+]2[CH:20]1[O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t9\t2; 8\tsigma\t23\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([C+]2[C@H](C=CC=C2C=C1)[N+](=O)[O-])[H:23].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@@H]([C+]2[C:22]#[C:21]C=CC2=C1)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '25\tsigma\t11\t2; 9\tpi\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC2=CC=C[C@@H]([C+]2[CH:23]=[CH:22]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1[CH:22]=[C:21]=CC2=CC=C[C@@H]([C+]21)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tsigma\t11\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-C [CH:21]1=CC2=CC=C[C@@H]([C+]2C=[CH:20]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]=CC1=CC=C[C@@H]([C+]1C=[CH:20][O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21
116

[CH:20]1=[CH:21]C2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1[CH:20](C=C[C+]2C1=CC=C[C@@H]2[N+](=O)[O-])[O:10]S(=O)(=O)O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C [CH:20]1=[CH:21]C2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[CH-:21]1[CH:20](C=C[C+]2C1=CC=C[C@@H]2[N+](=O)[O-])[O:10]S(=O)(=O)O 10=20;20,21=21
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tpi\t9\t2; 11\tsigma\t25\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC2=CC=C[C@@H]([C+]2[CH:20]=[CH:21]1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H-:23].C1=C[C@@H]([C+]2[CH:20]([CH:21]=[C:22]=CC2=C1)[O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21,22;22,23=23
116

C1=[CH:20][C:21]2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C@@H]([C+]([C-:21]=C1)C=CC=[CH:20][O:10]S(=O)(=O)O)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '12\tsigma\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_C-C C1=[CH:20][C:21]2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>C1=C[C@@H]([C+]([C-:21]=C1)C=CC=[CH:20][O:10]S(=O)(=O)O)[N+](=O)[O-] 10=20;20,21=21
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_N-C C1=CC2=CC=C[C@@H:21]([C+]2C=C1)[N+:20](=O)[O-].OS(=O)(=O)[O-:10]>>[C@H-:21]1C=CC=C2[C+]1C=CC=C2.[N+:20](=O)([O-])[O:10]S(=O)(=O)O 10=20;20,21=21
116

C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+:20](=O)[O-:21].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+:20](=O)[O:10]S(=O)(=O)O.[O-2:21]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tsigma\t15\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_N-O C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+:20](=O)[O-:21].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+:20](=O)[O:10]S(=O)(=O)O.[O-2:21] 10=20;20,21=21
116

[H:20][C:21]1=C[C@@H]([C+]2C=CC=CC2=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=C[C-:21]=C[C@@H]([C+]2C=C1)[N+](=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tsigma\t6\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][C:21]1=C[C@@H]([C+]2C=CC=CC2=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=C[C-:21]=C[C@@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21
116

[H:20][C@@:21]1([CH:11]=[CH:10]C=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C2C=CC=C[C:22]2=[C@:21]([CH+:11]1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tpi\t5\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1([CH:11]=[CH:10]C=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C2C=CC=C[C:22]2=[C@:21]([CH+:11]1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:20][C@@:21]1(C=[CH:10][CH:11]=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]=C[C@@:21](=[C:22]1C=CC=CC1=[CH+:11])[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tsigma\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=[CH:10][CH:11]=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]=C[C@@:21](=[C:22]1C=CC=CC1=[CH+:11])[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:20][C@@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C+:11]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C+:11]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:13][C:12]1=C2C=CC=C[C+:22]2[C@@:21]([CH:10]=[CH:11]1)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C2C=CC=C[C:22]2=[C@:21]1[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2; 4\tsigma\t22\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C2C=CC=C[C+:22]2[C@@:21]([CH:10]=[CH:11]1)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C2C=CC=C[C:22]2=[C@:21]1[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
116

[H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11]C=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH+:11]C=CC2=CC=C[C@@:21](=[C:22]12)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11]C=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH+:11]C=CC2=CC=C[C@@:21](=[C:22]12)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]=C[C:22]1=[C@:21](C=CC=C1C=[CH+:11])[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('9\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]=C[C:22]1=[C@:21](C=CC=C1C=[CH+:11])[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:13][C:12]1=C[C+:22]2C(=CC=C[C@:21]2([H:20])[N+](=O)[O-])[CH:10]=[CH:11]1.OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C[C:22]2=[C@:21](C=CC=C12)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2; 9\tsigma\t24\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C[C+:22]2C(=CC=C[C@:21]2([H:20])[N+](=O)[O-])[CH:10]=[CH:11]1.OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C[C:22]2=[C@:21](C=CC=C12)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 11\tsigma\t25\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC2=CC=C[C@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@@:21](=[C:22]12)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 12\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
116

[H:20][C@@:21]1(C=CC=[C:11]2[C+:22]1C=CC=[CH:10]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]=CC=C[C:22]1=[C@:21](C=CC=[C+:11]1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tsigma\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=[C:11]2[C+:22]1C=CC=[CH:10]2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][CH:10]=CC=C[C:22]1=[C@:21](C=CC=[C+:11]1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tsigma\t15\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_N-O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+:10](=O)[O-:11].OS(=O)(=O)[O-]>>[H:20][N+:10](=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[O:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('14\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=[O:10])[O-].OS(=O)(=O)[O-]>>[H:20][O+:10]=[N+]([C@@:21]1=[C:22]2C=CC=CC2=CC=C1)[O-].OS(=O)(=O)[O-] 10=20;20,21=21,22
116

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-:10].OS(=O)(=O)[O-]>>[H:20][O:10][N+](=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-:10].OS(=O)(=O)[O-]>>[H:20][O:10][N+](=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.OS(=O)(=O)[O-] 10=20;20,21=21,22
116

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].[OH:10][S:11](=O)(=O)[O-]>>[H:20][OH:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].[O-][S+:11](=O)=O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('16\tsigma\t17\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_O-S > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].[OH:10][S:11](=O)(=O)[O-]>>[H:20][OH:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].[O-][S+:11](=O)=O 10,11=10,20;20,21=21,22
116

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('16\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].[OH:10]S(=O)(=O)[O-]>>[H:20][OH+:10]S(=O)(=O)[O-].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
116

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].O[S:11](=O)(=O)[O-:10]>>[H:20][O-:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].O[S+:11](=O)=O

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t17\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_O-S > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].O[S:11](=O)(=O)[O-:10]>>[H:20][O-:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].O[S+:11](=O)=O 10,11=10,20;20,21=21,22
116

[H:10][C:11]1=C2C=CC=C[C+:22]2[C@@:21](C=C1)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=[C+:11]C=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('22\tsigma\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C2C=CC=C[C+:22]2[C@@:21](C=C1)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=[C+:11]C=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:10][C:11]1=CC=CC2=CC=C[C@:21]([C+:22]12)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:10][H:20].C1=CC2=CC=C[C@@:21](=[C:22]2[C+:11]=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('23\tsigma\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=CC2=CC=C[C@:21]([C+:22]12)([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:10][H:20].C1=CC2=CC=C[C@@:21](=[C:22]2[C+:11]=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:10][C:11]1=CC=C[C+:22]2C1=CC=C[C@:21]2([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][H:10].C1=C[C:22]2=[C@:21](C=CC=C2[C+:11]=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('26\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=C[C+:22]2C1=CC=C[C@:21]2([H:20])[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:20][H:10].C1=C[C:22]2=[C@:21](C=CC=C2[C+:11]=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
116

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].O[S:21](=O)(=O)[O-:20].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].O[S-:21](=O)=O.OS(=O)(=O)[O:10][O-:20]

[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:10027][O:10016][S:10017](=[O:10018])(=[O:10019])[O-:10010].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '10010\tsigma\t10017\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10=20;20,21=21,22
n_O > σ^*_O-S C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].O[S:21](=O)(=O)[O-:20].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].O[S-:21](=O)=O.OS(=O)(=O)[O:10][O-:20] 10=20;20,21=21
117

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=[CH:11][C@@H:10]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H][C@@:10]([H:20])([C+]1C=CC=CC1=CC=[CH+:11])[N+](=O)[O-].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:10025][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[N+:10013](=[O:10014])[O-:10015])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10005\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=[CH:11][C@@H:10]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H][C@@:10]([H:20])([C+]1C=CC=CC1=CC=[CH+:11])[N+](=O)[O-].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
118

[H:13][C@@:12]1([CH:11]=[CH:10]C=C2[C+]1C=CC=C2)[N+](=O)[O-].[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1C=C2C=CC=C[C+]2[C@:12](=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-]

[H:10025][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[N+:10013](=[O:10014])[O-:10015])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10006\tpi\t10005\t2; 10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C@@:12]1([CH:11]=[CH:10]C=C2[C+]1C=CC=C2)[N+](=O)[O-].[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1C=C2C=CC=C[C+]2[C@:12](=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
118

[H:10025][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[N+:10013](=[O:10014])[O-:10015])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[N+:13](=[O:14])[O-:15])[H:20])[H:21])[H:22])[H:26].[H:27][O:16][S:17](=[O:18])(=[O:19])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@@H]([C+]2C=C1)[N+](=O)[O-] 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C@@:11]1(C=CC=C2[C+]1C=CC=C2)[N+](=O)[O-].[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[N+](=O)[O-].OS(=O)(=O)[O-]>>[H:10][H:20].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[N+](=O)[O-].C1=CC2=CC=C[C@@+:11]([C+]2C=C1)[N+](=O)[O-].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
118

[H:20][C:21]1=[CH:22][CH:23]=C[C:11]2=[CH:10]C=CC=C12.BrBr>>[H:20][CH:10]1C=CC=C([C+:11]1C=[CH-:23])[C:21]#[CH:22].BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '14\tsigma\t4\t2; 3\tsigma\t12\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[C:11]2=[CH:10]C=CC=C12.BrBr>>[H:20][CH:10]1C=CC=C([C+:11]1C=[CH-:23])[C:21]#[CH:22].BrBr 10,11=10,20;20,21=21,22;22,23=23
119

[H:20][C:21]1=[CH:22][C:23]2=CC=C[CH:10]=[C:11]2C=C1.BrBr>>[H:20][CH:10]1C=CC=[C-:23][C+:11]1C=C[C:21]#[CH:22].BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '13\tsigma\t3\t2; 4\tsigma\t7\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C:23]2=CC=C[CH:10]=[C:11]2C=C1.BrBr>>[H:20][CH:10]1C=CC=[C-:23][C+:11]1C=C[C:21]#[CH:22].BrBr 10,11=10,20;20,21=21,22;22,23=23
119

[H:21][C:20]1=CC=C[C:11]2=[CH:10]C=CC=C12.BrBr>>[H-:21].C1=C[CH:10]2[C:20]3=CC=C[C+:11]2C3=C1.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '4\tsigma\t14\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=CC=C[C:11]2=[CH:10]C=CC=C12.BrBr>>[H-:21].C1=C[CH:10]2[C:20]3=CC=C[C+:11]2C3=C1.BrBr 10,11=10,20;20,21=21
119

[H:20][C:21]1=CC=C[C:11]2=[CH:10]C=C[CH:23]=[C:22]12.BrBr>>[H:20][CH:10]1C=C[CH-:23][C:22]2=[C:21]=CC=C[C+:11]12.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '14\tsigma\t4\t2; 7\tpi\t8\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C[C:11]2=[CH:10]C=C[CH:23]=[C:22]12.BrBr>>[H:20][CH:10]1C=C[CH-:23][C:22]2=[C:21]=CC=C[C+:11]12.BrBr 10,11=10,20;20,21=21,22;22,23=23
119

C1=C[CH:10]=[C:11]2C=CC=C[C:21]2=[CH:20]1.BrBr>>C1=C[C-:21]2[CH:20]3C=C[CH:10]3[C+:11]2C=C1.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '8\tpi\t7\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C C1=C[CH:10]=[C:11]2C=CC=C[C:21]2=[CH:20]1.BrBr>>C1=C[C-:21]2[CH:20]3C=C[CH:10]3[C+:11]2C=C1.BrBr 10,11=10,20;20,21=21
119

[H:23][C:22]1=C2C=CC=C[C:11]2=[CH:10][CH:20]=[CH:21]1.BrBr>>[H-:23].C1=CC2=[C:22]=[CH:21][CH:20]=[CH:10][C+:11]2C=C1.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10\tpi\t9\t2; 8\tsigma\t15\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=C2C=CC=C[C:11]2=[CH:10][CH:20]=[CH:21]1.BrBr>>[H-:23].C1=CC2=[C:22]=[CH:21][CH:20]=[CH:10][C+:11]2C=C1.BrBr 10,11=10,20;20,21=21,22;22,23=23
119

[H:20][C:21]1=C[CH:10]=[C:11]2C=CC=CC2=[C:22]1[H:23].BrBr>>[H-:23].[H:20][CH:10]1C=[C:21]=[C:22]=C2[C+:11]1C=CC=C2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '16\tsigma\t9\t2; 8\tsigma\t15\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-H [H:20][C:21]1=C[CH:10]=[C:11]2C=CC=CC2=[C:22]1[H:23].BrBr>>[H-:23].[H:20][CH:10]1C=[C:21]=[C:22]=C2[C+:11]1C=CC=C2.BrBr 10,11=10,20;20,21=21,22;22,23=23
119

[CH:20]1=C[CH:10]=[C:11]2C=CC=CC2=[CH:21]1.BrBr>>[CH-:21]=C1C=CC=C[C+:11]1[CH:10]2C=[CH:20]2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '9\tsigma\t8\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-C [CH:20]1=C[CH:10]=[C:11]2C=CC=CC2=[CH:21]1.BrBr>>[CH-:21]=C1C=CC=C[C+:11]1[CH:10]2C=[CH:20]2.BrBr 10,11=10,20;20,21=21
119

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '7\tpi\t8\t2; 9\tpi\t10\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C > π^*_C=C [CH:22]1=[CH:23][CH:10]=[C:11]2C=CC=C[C:20]2=[CH:21]1.BrBr>>[CH-:23]1[CH:22]=[CH:21][C:20]23[CH:10]1[C+:11]2C=CC=C3.BrBr 10,11=10,20;20,21=21,22;22,23=23
119

[H:21][C:20]1=CC=CC2=CC=C[CH:10]=[C:11]12.BrBr>>[H-:21].C1=C[CH:10]2[C:20]3=CC=CC(=C1)[C+:11]23.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '11\tsigma\t19\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=CC=CC2=CC=C[CH:10]=[C:11]12.BrBr>>[H-:21].C1=C[CH:10]2[C:20]3=CC=CC(=C1)[C+:11]23.BrBr 10,11=10,20;20,21=21
119

C1=C[CH:10]=[C:11]2[CH:21]=[CH:20]C=CC2=C1.BrBr>>[CH-:21]1[CH:20]2C=CC3=CC=C[CH:10]2[C+:11]31.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '12\tpi\t11\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C C1=C[CH:10]=[C:11]2[CH:21]=[CH:20]C=CC2=C1.BrBr>>[CH-:21]1[CH:20]2C=CC3=CC=C[CH:10]2[C+:11]31.BrBr 10,11=10,20;20,21=21
119

C1=C[CH:10]=[C:11]2C=[CH:20][CH:21]=CC2=C1.BrBr>>[CH-:21]=CC1=CC=C[CH:10]2[C+:11]1C=[CH:20]2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '12\tsigma\t3\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-C C1=C[CH:10]=[C:11]2C=[CH:20][CH:21]=CC2=C1.BrBr>>[CH-:21]=CC1=CC=C[CH:10]2[C+:11]1C=[CH:20]2.BrBr 10,11=10,20;20,21=21
119

[H:21][C:20]1=C[C:11]2=[CH:10]C=CC=C2C=C1.BrBr>>[H-:21].C1=C[CH:10]2[C:20]3=C[C+:11]2C(=C1)C=C3.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '12\tsigma\t20\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-H [H:21][C:20]1=C[C:11]2=[CH:10]C=CC=C2C=C1.BrBr>>[H-:21].C1=C[CH:10]2[C:20]3=C[C+:11]2C(=C1)C=C3.BrBr 10,11=10,20;20,21=21
119

[H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2C=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=C[C-:21]=C2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '13\tsigma\t3\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][C:21]1=CC2=CC=C[CH:10]=[C:11]2C=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=C[C-:21]=C2.BrBr 10,11=10,20;20,21=21
119

[H:20][C:21]1=C2C=CC=C[C:11]2=[CH:10]C=C1.BrBr>>[H:20][CH:10]1C=C[C-:21]=C2[C+:11]1C=CC=C2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '15\tsigma\t8\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][C:21]1=C2C=CC=C[C:11]2=[CH:10]C=C1.BrBr>>[H:20][CH:10]1C=C[C-:21]=C2[C+:11]1C=CC=C2.BrBr 10,11=10,20;20,21=21
119

[H:20][C:21]1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=[C-:21]C=C2[C+:11]1C=CC=C2.BrBr

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '16\tsigma\t9\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C [H:20][C:21]1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=[C-:21]C=C2[C+:11]1C=CC=C2.BrBr 10,11=10,20;20,21=21
119

C1=CC=C2[CH:10]=[CH:11][CH:12]=[CH:13]C2=C1.[Br:20][Br:21]>>C1=CC=C2[CH:10]([CH:11]=[CH:12][CH+:13]C2=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('11\tpi\t12\t2; 3\tpi\t4\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > σ^*_Br-Br C1=CC=C2[CH:10]=[CH:11][CH:12]=[CH:13]C2=C1.[Br:20][Br:21]>>C1=CC=C2[CH:10]([CH:11]=[CH:12][CH+:13]C2=C1)[Br:20].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
119

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('3\tsigma\t13\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_Br-Br [H:11][C:10]1=CC2=CC=CC=C2C=C1.[Br:20][Br:21]>>[H+:11].C1=CC=C2C=[C:10](C=CC2=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
119

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('4\tsigma\t7\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-C > σ^*_Br-Br C1=CC=C2C=CC=[CH:10][C:11]2=C1.[Br:20][Br:21]>>C1=CC=C([C+:11]=C1)C=CC=[CH:10][Br:20].[Br-:21] 10,11=10,20;20,21=21
119

[H:11][C:10]1=CC=CC2=CC=CC=C12.[Br:20][Br:21]>>[H+:11].C1=CC=C2C(=C1)C=CC=[C:10]2[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('4\tsigma\t14\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_Br-Br [H:11][C:10]1=CC=CC2=CC=CC=C12.[Br:20][Br:21]>>[H+:11].C1=CC=C2C(=C1)C=CC=[C:10]2[Br:20].[Br-:21] 10,11=10,20;20,21=21
119

C1=CC=C2C=CC=C[C:10]2=[CH:11]1.[Br:20][Br:21]>>C1=CC2=CC=C[CH+:11][C:10]2(C=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('7\tpi\t8\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=C[C:10]2=[CH:11]1.[Br:20][Br:21]>>C1=CC2=CC=C[CH+:11][C:10]2(C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
119

C1=CC=C2C=C[CH:10]=[CH:11][C:12]2=[CH:13]1.[Br:20][Br:21]>>C1=C[CH+:13][C:12]2=[CH:11][CH:10](C=CC2=C1)[Br:20].[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('3\tpi\t4\t2; 7\tpi\t8\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > σ^*_Br-Br C1=CC=C2C=C[CH:10]=[CH:11][C:12]2=[CH:13]1.[Br:20][Br:21]>>C1=C[CH+:13][C:12]2=[CH:11][CH:10](C=CC2=C1)[Br:20].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
119

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2; 7\tpi\t8\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=C[C:12]2=[CH:13]1.[Br:20][Br:21]>>C1=C[C:12]2=[C:11](C=C1)[CH:10](C=C[CH+:13]2)[Br:20].[Br-:21] 10,11=10,20;12,13=11,12;20,21=21
119

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('8\tsigma\t15\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_C-H > σ^*_Br-Br [H:11][C:10]1=C2C=CC=CC2=CC=C1.[Br:20][Br:21]>>[H+:11].C1=CC2=CC=C[C:10](=C2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
119

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('14\tsigma\t4\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_Br-Br [H:10][C:11]1=CC=CC2=CC=CC=C12.[Br:20][Br:21]>>[H:10][Br:20].C1=CC=C2[C+:11]=CC=CC2=C1.[Br-:21] 10,11=10,20;20,21=21
119

[H:10][C:11]1=C2C=CC=CC2=CC=C1.[Br:20][Br:21]>>[H:10][Br:20].C1=CC2=CC=C[C+:11]=C2C=C1.[Br-:21]

[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('15\tsigma\t8\t2', '5\tsigma\t6\t2')
π_C=C > σ^*_Br-Br C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
σ_H-C > σ^*_Br-Br [H:10][C:11]1=C2C=CC=CC2=CC=C1.[Br:20][Br:21]>>[H:10][Br:20].C1=CC2=CC=C[C+:11]=C2C=C1.[Br-:21] 10,11=10,20;20,21=21
119

C1=[CH:21][CH:20]=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[CH-:21]=CC=C1C=CC=CC1=[CH:20][CH:10]2C=CC=C3[C+:11]2C=CC=C3.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10002\tsigma\t10010\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_C-C C1=[CH:21][CH:20]=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[CH-:21]=CC=C1C=CC=CC1=[CH:20][CH:10]2C=CC=C3[C+:11]2C=CC=C3.BrBr 10,11=10,20;20,21=21
120

C1=C[CH:20]=[C:21]2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>C1=C[C-:21]2[CH:20](C=CC=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10002\tpi\t10001\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > π^*_C=C C1=C[CH:20]=[C:21]2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>C1=C[C-:21]2[CH:20](C=CC=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.BrBr 10,11=10,20;20,21=21
120

[H:20][C:21]1=CC=CC2=CC=C[CH:23]=[C:22]12.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.[CH-:23]1C=CC=C2[C:22]1=[C:21]=CC=C2.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10019\tsigma\t10011\t2; 10001\tpi\t10002\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=CC2=CC=C[CH:23]=[C:22]12.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.[CH-:23]1C=CC=C2[C:22]1=[C:21]=CC=C2.BrBr 10,11=10,20;20,21=21,22;22,23=23
120

[H:20][C:21]1=[C:22]2C=CC=C[C:23]2=CC=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=C[C-:23]=CC=C[C:21]#[C:22]C=C1.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10018\tsigma\t10002\t2; 10001\tsigma\t10007\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2C=CC=C[C:23]2=CC=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=C[C-:23]=CC=C[C:21]#[C:22]C=C1.BrBr 10,11=10,20;20,21=21,22;22,23=23
120

[H:20][C:21]1=[C:22]2[CH:23]=CC=CC2=CC=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.[CH-:23]=CC=CC1=CC=C[C:21]#[C:22]1.BrBr

[H:10016][C:10009]1=[C:10010]([C:10002](=[C:10001]2[C:10011](=[C:10012]([C:10003](=[C:10004]([C:10007]2=[C:10008]1[H:10015])[H:10014])[H:10013])[H:10020])[H:10019])[H:10018])[H:10017].[H:16][C:9]1=[C:10]([C:2](=[C:1]2[C:11](=[C:12]([C:3](=[C:4]([C:7]2=[C:8]1[H:15])[H:14])[H:13])[H:20])[H:19])[H:18])[H:17].[Br:5][Br:6]
('2\tpi\t1\t2', '5\tsigma\t6\t2') ('2\tpi\t1\t2', '10018\tsigma\t10002\t2; 10001\tsigma\t10011\t2')
π_C=C > σ^*_Br-Br C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[Br:20][Br:21]>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[Br:20].[Br-:21] 10,11=10,20;20,21=21
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2[CH:23]=CC=CC2=CC=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.BrBr>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.[CH-:23]=CC=CC1=CC=C[C:21]#[C:22]1.BrBr 10,11=10,20;20,21=21,22;22,23=23
120

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br

C1=CC2=CC=C[C@H:20]([C+:21]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C:21]C(=CC=C[C@H:20](Br)[Br:10])C=C1.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '2\tsigma\t1\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=CC2=CC=C[C@H:20]([C+:21]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C:21]C(=CC=C[C@H:20](Br)[Br:10])C=C1.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

C1=CC2=CC=[CH:21][C@H:20]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]=CC=C1C=CC=C[C+]1[C@H:20](Br)[Br:10].[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '2\tsigma\t5\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=CC2=CC=[CH:21][C@H:20]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]=CC=C1C=CC=C[C+]1[C@H:20](Br)[Br:10].[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

C1=CC2=CC=[CH:20][C@H:21]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC(=CC=[CH:20][Br:10])[C+](C=C1)[C@@H-:21]Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '5\tsigma\t2\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=CC2=CC=[CH:20][C@H:21]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC(=CC=[CH:20][Br:10])[C+](C=C1)[C@@H-:21]Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

[H:20][C@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]1C=C2C=CC=C[C+]2[C@@:21](=[CH:22]1)Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '3\tsigma\t2\t2; 5\tpi\t6\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > π^*_C=C [H:20][C@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]1C=C2C=CC=C[C+]2[C@@:21](=[CH:22]1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

[H:20][C:21]1=C2C=CC=C[C+]2[C@@H]([CH:23]=[CH:22]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]1[CH:22]=[C:21]=C2C=CC=C[C+]2[C@@H]1Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '20\tsigma\t4\t2; 6\tpi\t5\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > π^*_C=C [H:20][C:21]1=C2C=CC=C[C+]2[C@@H]([CH:23]=[CH:22]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]1[CH:22]=[C:21]=C2C=CC=C[C+]2[C@@H]1Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

[H:21][C:20]1=C[C@H]([C+]2C=CC=CC2=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:21].C1=CC2=C[C:20](=C[C@H]([C+]2C=C1)Br)[Br:10].[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '6\tsigma\t19\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-H [H:21][C:20]1=C[C@H]([C+]2C=CC=CC2=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:21].C1=CC2=C[C:20](=C[C@H]([C+]2C=C1)Br)[Br:10].[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

C1=CC2=[CH:20][CH:21]=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]=C[C@H]([C+]1C=CC=CC1=[CH:20][Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '4\tsigma\t6\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=CC2=[CH:20][CH:21]=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]=C[C@H]([C+]1C=CC=CC1=[CH:20][Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

[H:23][C:22]1=C2C=CC=C[C+]2[C@@H]([CH:20]=[CH:21]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:23].C1=CC2=[C:22]=[CH:21][CH:20]([C@H]([C+]2C=C1)Br)[Br:10].[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '5\tpi\t6\t2; 4\tsigma\t20\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > σ^*_C-H [H:23][C:22]1=C2C=CC=C[C+]2[C@@H]([CH:20]=[CH:21]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:23].C1=CC2=[C:22]=[CH:21][CH:20]([C@H]([C+]2C=C1)Br)[Br:10].[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

C1=C[C:20]2=[CH:21]C=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]1C=C[C@H]([C+]2[C:20]1(C=CC=C2)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '7\tpi\t4\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C C1=C[C:20]2=[CH:21]C=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]1C=C[C@H]([C+]2[C:20]1(C=CC=C2)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

C1=[CH:21][C:20]2=CC=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]=CC=C[C+]1[C@@H](C=CC=[C:20]1[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '7\tsigma\t13\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=[CH:21][C:20]2=CC=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]=CC=C[C+]1[C@@H](C=CC=[C:20]1[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

C1=C[C:20]2=CC=C[C@H]([C+:21]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C:21][C@@H](C=CC=[C:20](C=C1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '7\tsigma\t1\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=C[C:20]2=CC=C[C@H]([C+:21]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C:21][C@@H](C=CC=[C:20](C=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

C1=C[C:21]2=CC=C[C@H]([C+:20]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C-:21]=CC=C[C@H]([C+:20](C=C1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '1\tsigma\t7\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=C[C:21]2=CC=C[C@H]([C+:20]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C-:21]=CC=C[C@H]([C+:20](C=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

[H:20][C@:21]1(C=CC=[C:23]2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C-:23]=CC=C[C@:21](=[C+:22]C=C1)Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tsigma\t7\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C=CC=[C:23]2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C-:23]=CC=C[C@:21](=[C+:22]C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

C1=C[C:23]2=CC=C[C@H]([C+:22]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C@H]([C+:22]=[CH:21][CH:20](C=C[C-:23]=C1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '9\tpi\t8\t2; 1\tsigma\t7\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > σ^*_C-C C1=C[C:23]2=CC=C[C@H]([C+:22]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C@H]([C+:22]=[CH:21][CH:20](C=C[C-:23]=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

C1=CC2=CC=C[C@H:23]([C+:22]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC(=CC=C[C@@H-:23]Br)[C+:22]=[CH:21][CH:20]1[Br:10].[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '9\tpi\t8\t2; 1\tsigma\t2\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > σ^*_C-C C1=CC2=CC=C[C@H:23]([C+:22]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC(=CC=C[C@@H-:23]Br)[C+:22]=[CH:21][CH:20]1[Br:10].[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

C1=C[C:21]2=[CH:20]C=C[C@H]([C+:22]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C:21]2=[C:22](C=C1)[C@@H](C=C[CH:20]2[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '4\tpi\t7\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > p_C C1=C[C:21]2=[CH:20]C=C[C@H]([C+:22]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C:21]2=[C:22](C=C1)[C@@H](C=C[CH:20]2[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
122

C1=CC2=CC=C[C@H]([C+]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]1[CH:20](C=CC2=CC=C[C@H]([C+]21)Br)[Br:10].[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '9\tpi\t8\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C C1=CC2=CC=C[C@H]([C+]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]1[CH:20](C=CC2=CC=C[C@H]([C+]21)Br)[Br:10].[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

[H:23][C:22]1=C[C+]2[C@@H](C=CC=C2[CH:20]=[CH:21]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:23].C1=C[C@H]([C+]2C=[C:22]=[CH:21][CH:20](C2=C1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '13\tpi\t12\t2; 9\tsigma\t22\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[C+]2[C@@H](C=CC=C2[CH:20]=[CH:21]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:23].C1=C[C@H]([C+]2C=[C:22]=[CH:21][CH:20](C2=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

[H:20][C:21]1=[CH:22][CH:23]=C[C+]2C1=CC=C[C@H]2Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]=C[C+]1[C@@H](C=CC=C1[C:21]#[CH:22])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '24\tsigma\t13\t2; 12\tsigma\t9\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[C+]2C1=CC=C[C@H]2Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]=C[C+]1[C@@H](C=CC=C1[C:21]#[CH:22])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

[CH:22]1=[CH:23]C2=CC=C[C@H]([C+]2[CH:20]=[CH:21]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20]([C+]2C1=CC=C[C@H]2Br)[Br:10].[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '8\tpi\t9\t2; 12\tpi\t13\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > π^*_C=C [CH:22]1=[CH:23]C2=CC=C[C@H]([C+]2[CH:20]=[CH:21]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20]([C+]2C1=CC=C[C@H]2Br)[Br:10].[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

[CH:23]1=[CH:22][C:21]2=[CH:20]C=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:23]1C=C[C+]2[C@@H](C=C[CH:20]([C:21]2=[CH:22]1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '4\tpi\t7\t2; 13\tpi\t12\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > π^*_C=C [CH:23]1=[CH:22][C:21]2=[CH:20]C=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:23]1C=C[C+]2[C@@H](C=C[CH:20]([C:21]2=[CH:22]1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
122

[H:20][C:21]1=C[C@H]([C+]2C=CC=CC2=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=C[C-:21]=C[C@H]([C+]2C=C1)Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '19\tsigma\t6\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C [H:20][C:21]1=C[C@H]([C+]2C=CC=CC2=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=C[C-:21]=C[C@H]([C+]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

[H:20][C:21]1=CC=CC2=CC=C[C@H]([C+]12)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C@H]([C+]2[C-:21]=CC=CC2=C1)Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '21\tsigma\t8\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C [H:20][C:21]1=CC=CC2=CC=C[C@H]([C+]12)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C@H]([C+]2[C-:21]=CC=CC2=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

[H:20][C:21]1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C@H]([C+]2C=C[C-:21]=CC2=C1)Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '23\tsigma\t12\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C [H:20][C:21]1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C@H]([C+]2C=C[C-:21]=CC2=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

[H:20][C:21]1=CC=C[C+]2C1=CC=C[C@H]2Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C@H]([C+]2C=CC=[C-:21]C2=C1)Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '24\tsigma\t13\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C [H:20][C:21]1=CC=C[C+]2C1=CC=C[C@H]2Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C@H]([C+]2C=CC=[C-:21]C2=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
122

[H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@@:21]1Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tsigma\t18\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@@:21]1Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
122

[H:20][C@:21]1([CH:13]=[CH:12][CH:11]=[C:10]2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][C:10]12C=CC=C[C:22]1=[C@@:21]([CH+:13][CH:12]=[CH:11]2)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2; 6\tpi\t5\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1([CH:13]=[CH:12][CH:11]=[C:10]2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][C:10]12C=CC=C[C:22]1=[C@@:21]([CH+:13][CH:12]=[CH:11]2)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;12,13=11,12;20,21=21,22
122

[H:20][C@:21]1([CH:10]=[CH:11][CH:12]=[C:13]2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=C[C:22]2=[C@@:21]1Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2; 4\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1([CH:10]=[CH:11][CH:12]=[C:13]2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=C[C:22]2=[C@@:21]1Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;12,13=11,12;20,21=21,22
122

[H:20][C@:21]1(C=C[CH:11]=[C:10]2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][C:10]12C=CC=C[C:22]1=[C@@:21](C=C[CH+:11]2)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=C[CH:11]=[C:10]2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][C:10]12C=CC=C[C:22]1=[C@@:21](C=C[CH+:11]2)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
122

[H:20][C@:21]1(C=CC=[C:10]2[C+:22]1C=CC=[CH:11]2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][C:10]1=CC=C[C@:21](=[C:22]1C=CC=[CH+:11])Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tsigma\t13\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=[C:10]2[C+:22]1C=CC=[CH:11]2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][C:10]1=CC=C[C@:21](=[C:22]1C=CC=[CH+:11])Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
122

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11]C=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1[CH+:11]C=CC2=CC=C[C@:21](=[C:22]12)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11]C=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1[CH+:11]C=CC2=CC=C[C@:21](=[C:22]12)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
122

[H:20][C@:21]1(C=CC=C2[C+:22]1C=[CH:11][CH:10]=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]=CC1=CC=C[C@:21](=[C:22]1C=[CH+:11])Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=[CH:11][CH:10]=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]=CC1=CC=C[C@:21](=[C:22]1C=[CH+:11])Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
122

[H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 13\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;12,13=11,12;20,21=21,22
122

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[Br:10].[Fe-](Br)(Br)(Br)Br>>[H:20][Br+:10][C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('14\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[Br:10].[Fe-](Br)(Br)(Br)Br>>[H:20][Br+:10][C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Fe-](Br)(Br)(Br)Br 10=20;20,21=21,22
122

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:10]([Br:11])(Br)(Br)Br>>[H:20][Fe-:10](Br)(Br)Br.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Br+:11]

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tsigma\t15\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Fe-Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:10]([Br:11])(Br)(Br)Br>>[H:20][Fe-:10](Br)(Br)Br.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Br+:11] 10,11=10,20;20,21=21,22
122

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-]([Br:10])(Br)(Br)Br>>[H:20][Br+:10][Fe-](Br)(Br)Br.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
n_Br > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-]([Br:10])(Br)(Br)Br>>[H:20][Br+:10][Fe-](Br)(Br)Br.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br 10=20;20,21=21,22
122

[H:10][C:11]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])Br)C=C1.[Fe-](Br)(Br)(Br)Br>>[H:10][H:20].C1=C[C@:21](=[C:22]2C=[C+:11]C=CC2=C1)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('22\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])Br)C=C1.[Fe-](Br)(Br)(Br)Br>>[H:10][H:20].C1=C[C@:21](=[C:22]2C=[C+:11]C=CC2=C1)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
122

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br.[Fe-](Br)(Br)(Br)Br

C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe-:21](Br)(Br)(Br)[Br:20].[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe-2:21](Br)(Br)Br.[Fe:11](Br)(Br)Br.[Br:20][Br:10]

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:10011]([Br:10015])([Br:10016])([Br:10017])[Br:10010].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '10010\tsigma\t10011\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_Br-Fe C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe-:21](Br)(Br)(Br)[Br:20].[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe-2:21](Br)(Br)Br.[Fe:11](Br)(Br)Br.[Br:20][Br:10] 10,11=10,20;20,21=21
123

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe:11](Br)(Br)Br

[H:11][C@:10]1(C=CC=C2[C+]1C=CC=C2)Br.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H+:11].[H:20][C@:10]1(C=CC=C2[C+]1C=CC=C2)Br.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe-](Br)(Br)(Br)Br

[H:10023][C:10012]1=[C:10013]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10022])[H:10021])([H:10003])[Br:10014])[H:10018])[H:10019])[H:10020])[H:10024].[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@H]([C+]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C@:10]1(C=CC=C2[C+]1C=CC=C2)Br.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H+:11].[H:20][C@:10]1(C=CC=C2[C+]1C=CC=C2)Br.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
124

[H:20][C:21]1=CC=C2C=CC=C[C+]2[C@@:22]1([H:23])Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:23].[H:20][Br:10].C1=CC2=CC=[C:21]=[C@@:22]([C+]2C=C1)Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '18\tsigma\t5\t2; 2\tsigma\t3\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CC=C2C=CC=C[C+]2[C@@:22]1([H:23])Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:23].[H:20][Br:10].C1=CC2=CC=[C:21]=[C@@:22]([C+]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '2\tsigma\t1\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=CC2=CC=C[C@@H:20]([C+:21]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C:21]C(=CC=C[C@@H:20](Br)[Br:10])C=C1.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[H:20][C:21]1=CC=C2C=CC=C[C+]2[C@H:22]1[Br:23].[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=[C:21]=[C@H:22][C+]2C=C1.[Fe:11](Br)(Br)Br.[Br-:23]

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '18\tsigma\t5\t2; 2\tsigma\t14\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-Br [H:20][C:21]1=CC=C2C=CC=C[C+]2[C@H:22]1[Br:23].[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=[C:21]=[C@H:22][C+]2C=C1.[Fe:11](Br)(Br)Br.[Br-:23] 10,11=10,20;20,21=21,22;22,23=23
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '3\tsigma\t2\t2; 5\tpi\t6\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > π^*_C=C [H:20][C@@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]1C=C2C=CC=C[C+]2[C@:21](=[CH:22]1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

C1=C[C:20]2=[CH:21][CH:22]=[CH:23][C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:23]1[CH:22]=[CH:21][C:20]2(C=CC=C[C+]2[C@H]1Br)[Br:10].[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '7\tpi\t4\t2; 6\tpi\t5\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > π^*_C=C C1=C[C:20]2=[CH:21][CH:22]=[CH:23][C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:23]1[CH:22]=[CH:21][C:20]2(C=CC=C[C+]2[C@H]1Br)[Br:10].[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

C1=CC2=[CH:21][CH:20]=C[C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]=C1C=CC=C[C+]1[C@H](C=[CH:20][Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '6\tsigma\t4\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=CC2=[CH:21][CH:20]=C[C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]=C1C=CC=C[C+]1[C@H](C=[CH:20][Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[CH:20]1=[CH:21][C:22]2=[CH:23]C=C[C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:23]1C=C[C@@H]([C+]2[C:22]1=[CH:21][CH:20](C=C2)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '12\tpi\t13\t2; 7\tpi\t4\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > π^*_C=C [CH:20]1=[CH:21][C:22]2=[CH:23]C=C[C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:23]1C=C[C@@H]([C+]2[C:22]1=[CH:21][CH:20](C=C2)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

[H:20][C:21]1=[C:22]2[CH:23]=CC=C[C+]2[C@H](C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]=CC=C[C+]1[C:22]#[C:21]C=C[C@@H]1Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '20\tsigma\t4\t2; 7\tsigma\t13\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2[CH:23]=CC=C[C+]2[C@H](C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]=CC=C[C+]1[C:22]#[C:21]C=C[C@@H]1Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '7\tsigma\t1\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=C[C:20]2=CC=C[C@@H]([C+:21]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C:21][C@H](C=CC=[C:20](C=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[H:20][C:21]1=CC=C[C+:23]2[C:22]1=CC=C[C@@H]2Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C:23][C@H](C=CC=[C:22]=[C:21]=C1)Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '24\tsigma\t13\t2; 7\tsigma\t1\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=C[C+:23]2[C:22]1=CC=C[C@@H]2Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C:23][C@H](C=CC=[C:22]=[C:21]=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '1\tsigma\t7\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=C[C:21]2=CC=C[C@@H]([C+:20]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C-:21]=CC=C[C@@H]([C+:20](C=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tsigma\t7\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C=CC=[C:23]2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C-:23]=CC=C[C@@:21](=[C+:22]C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '9\tpi\t8\t2; 1\tsigma\t7\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > σ^*_C-C C1=C[C:23]2=CC=C[C@@H]([C+:22]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C@@H]([C+:22]=[CH:21][CH:20](C=C[C-:23]=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

C1=CC2=CC=C[C@@H:21]([C+:20]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC(=CC=C[C@H-:21]Br)[C+:20](C=C1)[Br:10].[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '1\tsigma\t2\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=CC2=CC=C[C@@H:21]([C+:20]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC(=CC=C[C@H-:21]Br)[C+:20](C=C1)[Br:10].[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[H:20][C:21]1=CC=CC2=CC=C[C@@H:23]([C+:22]12)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC(=CC=C[C@H-:23]Br)[C+:22]=[C:21]=C1.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '21\tsigma\t8\t2; 1\tsigma\t2\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=CC2=CC=C[C@@H:23]([C+:22]12)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC(=CC=C[C@H-:23]Br)[C+:22]=[C:21]=C1.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

C1=CC2=CC=C[C@@H]([C+:20]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC2=CC=C[C@@H]([C:20]2(C=C1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > p_C C1=CC2=CC=C[C@@H]([C+:20]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC2=CC=C[C@@H]([C:20]2(C=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20
125

C1=CC2=CC=C[C@@H]([C+:22]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C@@H]([C:22]2=[CH:21][CH:20](C=CC2=C1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '9\tpi\t8\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C > p_C C1=CC2=CC=C[C@@H]([C+:22]2[CH:21]=[CH:20]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C@@H]([C:22]2=[CH:21][CH:20](C=CC2=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
125

C1=CC2=CC=C[C@@H]([C+:21]2[CH:20]=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C@@H]([C:21]C(=C1)C=CC=[CH:20][Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '8\tsigma\t1\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-C C1=CC2=CC=C[C@@H]([C+:21]2[CH:20]=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=C[C@@H]([C:21]C(=C1)C=CC=[CH:20][Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

C1=CC2=CC=C[C@@H]([C+]2[CH:20]=[CH:21]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]1C=CC2=CC=C[C@@H]([C+]2[CH:20]1[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '8\tpi\t9\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > π^*_C=C C1=CC2=CC=C[C@@H]([C+]2[CH:20]=[CH:21]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[CH-:21]1C=CC2=CC=C[C@@H]([C+]2[CH:20]1[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[H:21][C:20]1=C[C+]2[C@H](C=CC=C2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:21].C1=C[C@@H]([C+]2C=[C:20](C=CC2=C1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '9\tsigma\t22\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-H [H:21][C:20]1=C[C+]2[C@H](C=CC=C2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:21].C1=C[C@@H]([C+]2C=[C:20](C=CC2=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[H:20][C:21]1=C[C+]2[C@H](C=CC=C2[CH:23]=[CH:22]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]1[CH:22]=[C:21]=C[C+]2C1=CC=C[C@@H]2Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '22\tsigma\t9\t2; 12\tpi\t13\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[C+]2[C@H](C=CC=C2[CH:23]=[CH:22]1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH-:23]1[CH:22]=[C:21]=C[C+]2C1=CC=C[C@@H]2Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

[H:20][C:21]1=[CH:22][C:23]2=CC=C[C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH:22]#[C:21]C=C[C+]1[C-:23]=CC=C[C@@H]1Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '23\tsigma\t12\t2; 13\tsigma\t7\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C:23]2=CC=C[C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].[CH:22]#[C:21]C=C[C+]1[C-:23]=CC=C[C@@H]1Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22;22,23=23
125

[H:21][C:20]1=CC=C[C+]2C1=CC=C[C@@H]2Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:21].C1=C[C@@H]([C+]2C=CC=[C:20](C2=C1)[Br:10])Br.[Fe:11](Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '13\tsigma\t24\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_C-H [H:21][C:20]1=CC=C[C+]2C1=CC=C[C@@H]2Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H-:21].C1=C[C@@H]([C+]2C=CC=[C:20](C2=C1)[Br:10])Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '23\tsigma\t12\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_H-C [H:20][C:21]1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=C[C@@H]([C+]2C=C[C-:21]=CC2=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tsigma\t18\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@@:21]1([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@:21]1Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
125

[H:13][C:12]1=C[C@:21]([C+:22]2C=CC=C[C:10]2=[CH:11]1)([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H+:13].[H:20][C:10]12C=CC=C[C:22]1=[C@:21](C=[C:12]=[CH:11]2)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2; 6\tsigma\t19\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C[C@:21]([C+:22]2C=CC=C[C:10]2=[CH:11]1)([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H+:13].[H:20][C:10]12C=CC=C[C:22]1=[C@:21](C=[C:12]=[CH:11]2)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;12,13=11,12;20,21=21,22
125

[H:20][C@@:21]1(C=[CH:11][CH:10]=C2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]=C1C=CC=C[C:22]1=[C@:21](C=[CH+:11])Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsigma\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=[CH:11][CH:10]=C2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]=C1C=CC=C[C:22]1=[C@:21](C=[CH+:11])Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11]C=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1[CH+:11]C=CC2=CC=C[C@@:21](=[C:22]12)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=[CH:11][CH:10]=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]=CC1=CC=C[C@@:21](=[C:22]1C=[CH+:11])Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
125

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1C=C[C:22]2=[C@:21](C=CC=C2[CH+:11]1)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t13\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]1C=C[C:22]2=[C@:21](C=CC=C2[CH+:11]1)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
125

[H:20][C@@:21]1(C=CC=[C:11]2[C+:22]1C=CC=[CH:10]2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]=CC=C[C:22]1=[C@:21](C=CC=[C+:11]1)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tsigma\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=[C:11]2[C+:22]1C=CC=[CH:10]2)Br.[Fe-](Br)(Br)(Br)Br>>[H:20][CH:10]=CC=C[C:22]1=[C@:21](C=CC=[C+:11]1)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
125

[H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@:21]2([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H+:13].[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 13\tsigma\t24\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@:21]2([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H+:13].[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;12,13=11,12;20,21=21,22
125

[H:10][C:11]1=C[C@:21]([C+:22]2C=CC=CC2=C1)([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H:20][H:10].C1=CC2=C[C+:11]=C[C@@:21](=[C:22]2C=C1)Br.[Fe-](Br)(Br)(Br)Br

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('19\tsigma\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C[C@:21]([C+:22]2C=CC=CC2=C1)([H:20])Br.[Fe-](Br)(Br)(Br)Br>>[H:20][H:10].C1=CC2=C[C+:11]=C[C@@:21](=[C:22]2C=C1)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
125

[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:10011]([Br:10015])([Br:10016])([Br:10017])[Br:10010].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '10010\tsigma\t10011\t2')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe:11](Br)(Br)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
σ_Br-Fe > σ^*_Br-Fe C1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Fe-:21](Br)(Br)(Br)[Br:20].[Fe-:11](Br)(Br)(Br)[Br:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Fe-2:21](Br)(Br)Br.[Fe:11](Br)(Br)Br.[Br:20][Br:10] 10,11=10,20;20,21=21
126

[H:10023][C:10012]1=[C:10013]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10022])[H:10021])([H:10003])[Br:10014])[H:10018])[H:10019])[H:10020])[H:10024].[H:23][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:22])[H:21])([H:3])[Br:14])[H:18])[H:19])[H:20])[H:24].[Fe-:11]([Br:15])([Br:16])([Br:17])[Br:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Br-Fe > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.C1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Fe-:11](Br)(Br)(Br)[Br:10]>>[H:20][Br:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.C1=CC2=CC=C[C@@H]([C+]2C=C1)Br.[Fe:11](Br)(Br)Br 10,11=10,20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C@@:10]1(C=CC=C2[C+]1C=CC=C2)Br.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Fe-](Br)(Br)(Br)Br>>[H+:11].[H:20][C@@:10]1(C=CC=C2[C+]1C=CC=C2)Br.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)Br.[Fe-](Br)(Br)(Br)Br 10,11=10,20;20,21=21,22
127

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:23][CH2:22][C@:21]([H:20])(C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H-:23].[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@:21](=[CH2:22])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '7\tsigma\t6\t2; 5\tsigma\t36\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][C@:21]([H:20])(C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H-:23].[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@:21](=[CH2:22])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[CH3:21][C@H:20](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[CH3-:21].COc1ccc(cc1)[CH2+:11].c1ccc(cc1)C[C@@H]2C(=[OH+])[O:10][C@@H:20](C(=O)N2)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '6\tsigma\t5\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-C [CH3:21][C@H:20](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[CH3-:21].COc1ccc(cc1)[CH2+:11].c1ccc(cc1)C[C@@H]2C(=[OH+])[O:10][C@@H:20](C(=O)N2)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:21][C@@:20](C)(C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@:20]1(C(=O)N[C@@H](C(=[OH+])[O:10]1)Cc2ccccc2)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '6\tsigma\t7\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-H [H:21][C@@:20](C)(C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@:20]1(C(=O)N[C@@H](C(=[OH+])[O:10]1)Cc2ccccc2)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:23][C@@:22](C)(C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)[NH:21][H:20].C(=O)(C(F)(F)F)[O-]>>[H-:23].[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@:22](=[NH:21])C.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '57\tsigma\t28\t2; 6\tsigma\t7\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-N > σ^*_C-H [H:23][C@@:22](C)(C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)[NH:21][H:20].C(=O)(C(F)(F)F)[O-]>>[H-:23].[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@:22](=[NH:21])C.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[H:20][CH2:21][C@H:22](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)[NH2:23].C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H:22]=[CH2:21].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-].[NH2-:23]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '36\tsigma\t5\t2; 6\tsigma\t28\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > σ^*_C-N [H:20][CH2:21][C@H:22](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)[NH2:23].C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H:22]=[CH2:21].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-].[NH2-:23] 10,11=10,20;20,21=21,22;22,23=23
128

C[C@H:21]([C:20](=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H-:21]N.COc1ccc(cc1)[CH2+:11].c1ccc(cc1)C[C@@H]2C(=[OH+])[O:10][C:20](=O)N2.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '8\tsigma\t6\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-C C[C@H:21]([C:20](=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H-:21]N.COc1ccc(cc1)[CH2+:11].c1ccc(cc1)C[C@@H]2C(=[OH+])[O:10][C:20](=O)N2.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][C@@:21](C)([C:22](=[O:23])N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)N[C:22](=[C@@:21](C)N)[O-:23].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '7\tsigma\t6\t2; 8\tpi\t9\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)([C:22](=[O:23])N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)N[C:22](=[C@@:21](C)N)[O-:23].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[H:20][N:21]([C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)[C:22](=[O:23])[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)[N:21]=[C:22]([C@@H](C)N)[O-:23].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '39\tsigma\t10\t2; 8\tpi\t9\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-N > π^*_C=O [H:20][N:21]([C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)[C:22](=[O:23])[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)[N:21]=[C:22]([C@@H](C)N)[O-:23].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[H:20][CH:21](c1ccccc1)[C@H:22](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)[NH:23]C(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H:22]=[CH:21]c1ccccc1.C[C@H](C(=O)[NH-:23])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '40\tsigma\t13\t2; 11\tsigma\t10\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > σ^*_C-N [H:20][CH:21](c1ccccc1)[C@H:22](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)[NH:23]C(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H:22]=[CH:21]c1ccccc1.C[C@H](C(=O)[NH-:23])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[H:21][C@@:20](Cc1ccccc1)(C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@@:20]1(C(=[OH+])[O:10]1)Cc2ccccc2)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '11\tsigma\t12\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-H [H:21][C@@:20](Cc1ccccc1)(C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@@:20]1(C(=[OH+])[O:10]1)Cc2ccccc2)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][CH:21](c1ccccc1)[C@:22]([H:23])(C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:23].[H:20][O:10]C(=[OH+])[C@:22](=[CH:21]c1ccccc1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '40\tsigma\t13\t2; 11\tsigma\t12\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > σ^*_C-H [H:20][CH:21](c1ccccc1)[C@:22]([H:23])(C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:23].[H:20][O:10]C(=[OH+])[C@:22](=[CH:21]c1ccccc1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

C[C@H](C(=O)N[C@H:20]([CH2:21]c1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H:20]1C(=[OH+])[O:10]1)N.COc1ccc(cc1)[CH2+:11].[CH2-:21]c1ccccc1.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '11\tsigma\t13\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-C C[C@H](C(=O)N[C@H:20]([CH2:21]c1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H:20]1C(=[OH+])[O:10]1)N.COc1ccc(cc1)[CH2+:11].[CH2-:21]c1ccccc1.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H:21]([CH2:20]c1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H-:21]C(=[OH+])[O:10][CH2:20]c1ccccc1)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '13\tsigma\t11\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-C C[C@H](C(=O)N[C@H:21]([CH2:20]c1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H-:21]C(=[OH+])[O:10][CH2:20]c1ccccc1)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H]([CH2:20][c:21]1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1[CH2:20][O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].c1cc[c-:21]cc1.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '13\tsigma\t14\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-C C[C@H](C(=O)N[C@H]([CH2:20][c:21]1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1[CH2:20][O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].c1cc[c-:21]cc1.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:21][CH:20](c1ccccc1)[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@@H]1[CH:20]([O:10]C1=[OH+])c2ccccc2)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '13\tsigma\t40\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-H [H:21][CH:20](c1ccccc1)[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@@H]1[CH:20]([O:10]C1=[OH+])c2ccccc2)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H]([CH2:21][c:20]1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H]([CH2-:21])C(=[OH+])[O:10][c:20]1ccccc1)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '14\tsigma\t13\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-C C[C@H](C(=O)N[C@H]([CH2:21][c:20]1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H]([CH2-:21])C(=[OH+])[O:10][c:20]1ccccc1)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](C[c:20]1cccc[cH:21]1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1C[c:20]2([cH-:21]cccc2)[O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '14\tsigma\t15\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C:C C[C@H](C(=O)N[C@H](C[c:20]1cccc[cH:21]1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1C[c:20]2([cH-:21]cccc2)[O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:21][c:20]1ccccc1C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@@H]1Cc2cccc[c:20]2[O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '15\tsigma\t42\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-H [H:21][c:20]1ccccc1C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@@H]1Cc2cccc[c:20]2[O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1cc[cH:20][cH:21]c1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1Cc2c[cH-:21][cH:20](cc2)[O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '17\tsigma\t16\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C:C C[C@H](C(=O)N[C@H](Cc1cc[cH:20][cH:21]c1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1Cc2c[cH-:21][cH:20](cc2)[O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][c:21]1[cH:22][cH:23]cc(c1)C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1c[cH-:23][cH:22][c:21]c1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '45\tsigma\t18\t2; 17\tsigma\t16\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > σ^*_C:C [H:20][c:21]1[cH:22][cH:23]cc(c1)C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1c[cH-:23][cH:22][c:21]c1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

C[C@H](C(=O)N[C@H](Cc1c[cH:21][cH:20]cc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH-:21]=cc1cc[cH:20][O:10]C(=[OH+])[C@@H](C1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '17\tpi\t18\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > π^*_C-C C[C@H](C(=O)N[C@H](Cc1c[cH:21][cH:20]cc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH-:21]=cc1cc[cH:20][O:10]C(=[OH+])[C@@H](C1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1c[cH:20][cH:21]cc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH-:21]=cc=c1c[cH:20][O:10]C(=[OH+])[C@@H](C1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '18\tpi\t17\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > π^*_C-C C[C@H](C(=O)N[C@H](Cc1c[cH:20][cH:21]cc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH-:21]=cc=c1c[cH:20][O:10]C(=[OH+])[C@@H](C1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][c:21]1[cH:22][cH:23]ccc1C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc(=cc=[cH-:23])[c:21]=[cH:22])NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '46\tsigma\t19\t2; 18\tpi\t17\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][cH:23]ccc1C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc(=cc=[cH-:23])[c:21]=[cH:22])NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

C[C@H](C(=O)N[C@H](Cc1[cH:21][cH:20]ccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1Cc2[cH-:21][cH:20](ccc2)[O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '18\tsigma\t19\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C:C C[C@H](C(=O)N[C@H](Cc1[cH:21][cH:20]ccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1Cc2[cH-:21][cH:20](ccc2)[O:10]C1=[OH+])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][O+:21]=[C:22]([C@@H:23](Cc1ccccc1)NC(=O)[C@@H](C)N)[O:10][CH2:11]c2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10][C:22]#[O+:21].C[C@H](C(=O)N[C@H-:23]Cc1ccccc1)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '47\tsigma\t1\t2; 2\tsigma\t11\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-O > σ^*_C-C [H:20][O+:21]=[C:22]([C@@H:23](Cc1ccccc1)NC(=O)[C@@H](C)N)[O:10][CH2:11]c2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10][C:22]#[O+:21].C[C@H](C(=O)N[C@H-:23]Cc1ccccc1)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[H:20][C@@:21](Cc1ccccc1)([C:22](=[OH+:23])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10][C:22](=[C@@:21](Cc1ccccc1)NC(=O)[C@@H](C)N)[OH:23].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '12\tsigma\t11\t2; 2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > π^*_C=O [H:20][C@@:21](Cc1ccccc1)([C:22](=[OH+:23])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10][C:22](=[C@@:21](Cc1ccccc1)NC(=O)[C@@H](C)N)[OH:23].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:21](=[OH+:20])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C-:21]2[OH+:20][O:10]2)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > π^*_O=C C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:21](=[OH+:20])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C-:21]2[OH+:20][O:10]2)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11][c:20]2[cH:21]cc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH-:21]=cc(=cc=[c:20]([CH2+:11])[O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N)OC.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '20\tpi\t25\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > π^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11][c:20]2[cH:21]cc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH-:21]=cc(=cc=[c:20]([CH2+:11])[O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N)OC.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc([cH:20][cH:21]2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH-:21]=c([CH2+:11])c=cc(=[cH:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N)OC.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '22\tpi\t21\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > π^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc([cH:20][cH:21]2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH-:21]=c([CH2+:11])c=cc(=[cH:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N)OC.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2cc[c:21]([cH:20]c2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][cH:20]2cc(cc[c-:21]2OC)[CH2+:11])N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '22\tsigma\t23\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C:C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2cc[c:21]([cH:20]c2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][cH:20]2cc(cc[c-:21]2OC)[CH2+:11])N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:21][c:20]1cc(ccc1OC)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][c:20]2cc(ccc2OC)[CH2+:11])N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '22\tsigma\t51\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-H [H:21][c:20]1cc(ccc1OC)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][c:20]2cc(ccc2OC)[CH2+:11])N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][c:21]1cc(cc[c:22]1[O:23]C)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.C[O-:23].[CH2+:11]c1cc[c:22][c:21]c1.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '51\tsigma\t22\t2; 23\tsigma\t26\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > σ^*_C-O [H:20][c:21]1cc(cc[c:22]1[O:23]C)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.C[O-:23].[CH2+:11]c1cc[c:22][c:21]c1.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[H:20][c:21]1[cH:22][c:23](ccc1OC)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.[cH:22]=[c:21]c(=cc=[c-:23][CH2+:11])OC.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '52\tsigma\t24\t2; 25\tpi\t20\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > π^*_C-C [H:20][c:21]1[cH:22][c:23](ccc1OC)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.[cH:22]=[c:21]c(=cc=[c-:23][CH2+:11])OC.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[H:23][c:22]1[cH:21][c:20](ccc1[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N)OC.C(=O)(C(F)(F)F)[O-]>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20](OC)[O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '23\tpi\t24\t2; 25\tsigma\t53\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > π^*_C-C > σ^*_C-H [H:23][c:22]1[cH:21][c:20](ccc1[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N)OC.C(=O)(C(F)(F)F)[O-]>>[H-:23].[cH:21]=[c:22]c(=cc=[c:20](OC)[O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
128

[H:21][CH2:20]Oc1ccc(cc1)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:20]Oc2ccc(cc2)[CH2+:11])N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '27\tsigma\t54\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-H [H:21][CH2:20]Oc1ccc(cc1)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:20]Oc2ccc(cc2)[CH2+:11])N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:21][NH:20][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@@H]1C(=O)N[C@@H](C(=[OH+])[O:10][NH:20]1)Cc2ccccc2.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '28\tsigma\t57\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_N-H [H:21][NH:20][C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]>>[H-:21].C[C@@H]1C(=O)N[C@@H](C(=[OH+])[O:10][NH:20]1)Cc2ccccc2.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.[C:20](=O)(C(F)(F)F)[O-:21]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][C:20](=O)C(F)(F)F)N.COc1ccc(cc1)[CH2+:11].[O-2:21]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '29\tsigma\t35\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.[C:20](=O)(C(F)(F)F)[O-:21]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][C:20](=O)C(F)(F)F)N.COc1ccc(cc1)[CH2+:11].[O-2:21] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)([C:20]([F:21])(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][C:20](C(=O)[O-])(F)F)N.COc1ccc(cc1)[CH2+:11].[F-:21]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '31\tsigma\t32\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-F C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)([C:20]([F:21])(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][C:20](C(=O)[O-])(F)F)N.COc1ccc(cc1)[CH2+:11].[F-:21] 10,11=10,20;20,21=21
128

[H:20][CH:21](c1ccccc1)[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H]([CH-:21]c1ccccc1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '40\tsigma\t13\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C [H:20][CH:21](c1ccccc1)[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H]([CH-:21]c1ccccc1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][c:21]1cccc(c1)C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccc[c-:21]c1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '43\tsigma\t16\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C [H:20][c:21]1cccc(c1)C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccc[c-:21]c1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][c:21]1ccc(cc1)C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1cc[c-:21]cc1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '44\tsigma\t17\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C [H:20][c:21]1ccc(cc1)C[C@H](C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1cc[c-:21]cc1)NC(=O)[C@@H](C)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][c:21]1cc(ccc1[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N)OC.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.COc1ccc([c-:21]c1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '50\tsigma\t21\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C [H:20][c:21]1cc(ccc1[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N)OC.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.COc1ccc([c-:21]c1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:20][CH2:21]Oc1ccc(cc1)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.[CH2-:21]Oc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '54\tsigma\t27\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C [H:20][CH2:21]Oc1ccc(cc1)[CH2:11][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.[CH2-:21]Oc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[CH3:13][C@H:12]([C:11](=[O:10])N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[CH3+:13].COc1ccc(cc1)CO[C:20]2([C@H](N[C:11](=[C@H:12]N)[O:10]2)Cc3ccccc3)[OH:21].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('9\tpi\t8\t2; 6\tsigma\t5\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-C > π_O=C > π^*_C=O [CH3:13][C@H:12]([C:11](=[O:10])N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[CH3+:13].COc1ccc(cc1)CO[C:20]2([C@H](N[C:11](=[C@H:12]N)[O:10]2)Cc3ccccc3)[OH:21].C(=O)(C(F)(F)F)[O-] 10,11=10,20;12,13=11,12;20,21=21
128

[H:13][C@@:12](C)([C:11](=[O:10])N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H+:13].C[C@:12](=[C:11]1N[C@@H]([C:20]([O:10]1)([OH:21])OCc2ccc(cc2)OC)Cc3ccccc3)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('9\tpi\t8\t2; 6\tsigma\t7\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-H > π_O=C > π^*_C=O [H:13][C@@:12](C)([C:11](=[O:10])N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H+:13].C[C@:12](=[C:11]1N[C@@H]([C:20]([O:10]1)([OH:21])OCc2ccc(cc2)OC)Cc3ccccc3)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;12,13=11,12;20,21=21
128

C[C@H:10]([C:11](=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H:10]([C:20]([C@@H](Cc1ccccc1)N[C+:11]=O)([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('6\tsigma\t8\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O C[C@H:10]([C:11](=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H:10]([C:20]([C@@H](Cc1ccccc1)N[C+:11]=O)([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:10][C@@:11](C)(C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H:10][C:20]([C@@H](Cc1ccccc1)NC(=O)[C@@+:11](C)N)([OH:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('7\tsigma\t6\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][C@@:11](C)(C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H:10][C:20]([C@@H](Cc1ccccc1)NC(=O)[C@@+:11](C)N)([OH:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H]([C:10](=O)[NH:11][C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H]([C:10](=O)[C:20]([C@@H](Cc1ccccc1)[NH+:11])([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('8\tsigma\t10\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-N > π^*_C=O C[C@H]([C:10](=O)[NH:11][C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H]([C:10](=O)[C:20]([C@@H](Cc1ccccc1)[NH+:11])([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H]([C:11](=O)[NH:10][C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H]([C+:11]=O)N.COc1ccc(cc1)CO[C:20]2([C@H]([NH:10]2)Cc3ccccc3)[OH:21].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('10\tsigma\t8\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_N-C > π^*_C=O C[C@H]([C:11](=O)[NH:10][C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H]([C+:11]=O)N.COc1ccc(cc1)CO[C:20]2([C@H]([NH:10]2)Cc3ccccc3)[OH:21].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)[NH:10][C@H:11](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)[NH:10][C:20]([C@H+:11]Cc1ccccc1)([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('10\tsigma\t11\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_N-C > π^*_C=O C[C@H](C(=O)[NH:10][C@H:11](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)[NH:10][C:20]([C@H+:11]Cc1ccccc1)([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H:11]([CH2:10]c1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H+:11][C:20]([CH2:10]c1ccccc1)([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('13\tsigma\t11\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O C[C@H](C(=O)N[C@H:11]([CH2:10]c1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H+:11][C:20]([CH2:10]c1ccccc1)([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H:13]([CH2:12][c:11]1[cH:10]cccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H+:13][C:20]([cH:10]=cc=cc=[c:11]=[CH2:12])([OH:21])OCc1ccc(cc1)OC)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('19\tpi\t14\t2; 13\tsigma\t11\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-C > π_C-C > π^*_C=O C[C@H](C(=O)N[C@H:13]([CH2:12][c:11]1[cH:10]cccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H+:13][C:20]([cH:10]=cc=cc=[c:11]=[CH2:12])([OH:21])OCc1ccc(cc1)OC)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;12,13=11,12;20,21=21
128

C[C@H](C(=O)N[C@H](C[c:10]1cccc[cH:11]1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1C[c:10]2(cccc[cH+:11]2)[C:20]1([OH:21])OCc3ccc(cc3)OC)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('14\tsigma\t15\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O C[C@H](C(=O)N[C@H](C[c:10]1cccc[cH:11]1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@@H]1C[c:10]2(cccc[cH+:11]2)[C:20]1([OH:21])OCc3ccc(cc3)OC)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](C[c:11]1[cH:10]cc[cH:13][cH:12]1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH:12]=[c:11]C[C@H]([C:20]([cH:10]=cc=[cH+:13])([OH:21])OCc1ccc(cc1)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('19\tpi\t14\t2; 15\tpi\t16\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
π_C-C > π_C-C > π^*_C=O C[C@H](C(=O)N[C@H](C[c:11]1[cH:10]cc[cH:13][cH:12]1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH:12]=[c:11]C[C@H]([C:20]([cH:10]=cc=[cH+:13])([OH:21])OCc1ccc(cc1)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;12,13=11,12;20,21=21
128

[H:11][c:10]1cccc(c1)C[C@H]([C:20](=[OH+:21])OCc2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H+:11].C[C@H](C(=O)N[C@@H]1Cc2ccc[c:10](c2)[C:20]1([OH:21])OCc3ccc(cc3)OC)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('16\tsigma\t43\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1cccc(c1)C[C@H]([C:20](=[OH+:21])OCc2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H+:11].C[C@H](C(=O)N[C@@H]1Cc2ccc[c:10](c2)[C:20]1([OH:21])OCc3ccc(cc3)OC)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1c[cH:10][cH:11]cc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH+:11]=cc=c1c[cH:10][C:20]([C@@H](C1)NC(=O)[C@@H](C)N)([OH:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('18\tpi\t17\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
π_C-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1c[cH:10][cH:11]cc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH+:11]=cc=c1c[cH:10][C:20]([C@@H](C1)NC(=O)[C@@H](C)N)([OH:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](C[c:13]1[cH:12][cH:11][cH:10]cc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH:11]=[cH:12].C[C@H](C(=O)N[C@@H]1C[c+:13]cc[cH:10][C:20]1([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('17\tpi\t18\t2; 19\tpi\t14\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
π_C-C > π_C-C > π^*_C=O C[C@H](C(=O)N[C@H](C[c:13]1[cH:12][cH:11][cH:10]cc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[cH:11]=[cH:12].C[C@H](C(=O)N[C@@H]1C[c+:13]cc[cH:10][C:20]1([OH:21])OCc2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;12,13=11,12;20,21=21
128

[H:11][c:10]1cc(ccc1OC)CO[C:20](=[OH+:21])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H+:11].C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([c:10]3cc(ccc3OC)CO2)[OH:21])N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('22\tsigma\t51\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-H > π^*_C=O [H:11][c:10]1cc(ccc1OC)CO[C:20](=[OH+:21])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H+:11].C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([c:10]3cc(ccc3OC)CO2)[OH:21])N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2cc[c:10]([cH:11]c2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([c:10]3(ccc(c[cH+:11]3)CO2)OC)[OH:21])N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('23\tsigma\t22\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2cc[c:10]([cH:11]c2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([c:10]3(ccc(c[cH+:11]3)CO2)OC)[OH:21])N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2cc[c:10](cc2)[O:11]C)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([c:10]3ccc(cc3)CO2)[OH:21])N.C[O+:11].C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('23\tsigma\t26\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-O > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2cc[c:10](cc2)[O:11]C)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([c:10]3ccc(cc3)CO2)[OH:21])N.C[O+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2[cH:11][cH:10]c(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([cH:10]3[cH+:11]c(ccc3OC)CO2)[OH:21])N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('24\tsigma\t25\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C:C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2[cH:11][cH:10]c(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([cH:10]3[cH+:11]c(ccc3OC)CO2)[OH:21])N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2c[cH:10][c:11](cc2)[O:12]C)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([cH:10]cc(=cc=[c:11]=[O+:12]C)CO2)[OH:21])N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('24\tpi\t23\t2; 26\tsp3\tNone\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
n_O > π_C-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2c[cH:10][c:11](cc2)[O:12]C)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]2([cH:10]cc(=cc=[c:11]=[O+:12]C)CO2)[OH:21])N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;12=11;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)[O:11][CH3:10])N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([CH3:10])([OH:21])OCc2ccc(cc2)[O+:11])N.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('27\tsigma\t26\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-O > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)[O:11][CH3:10])N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([CH3:10])([OH:21])OCc2ccc(cc2)[O+:11])N.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:11][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]>>[H+:11].C[C@@H]1C(=O)N[C@@H]([C:20]([NH:10]1)([OH:21])OCc2ccc(cc2)OC)Cc3ccccc3.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('28\tsigma\t57\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_N-H > π^*_C=O [H:11][NH:10][C@H](C)C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]>>[H+:11].C[C@@H]1C(=O)N[C@@H]([C:20]([NH:10]1)([OH:21])OCc2ccc(cc2)OC)Cc3ccccc3.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)[NH2:10].C(=O)(C(F)(F)F)[O-]>>C[C@@H]1C(=O)N[C@@H]([C:20]([NH2+:10]1)([OH:21])OCc2ccc(cc2)OC)Cc3ccccc3.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('28\tsp3\tNone\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
n_N > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)[NH2:10].C(=O)(C(F)(F)F)[O-]>>C[C@@H]1C(=O)N[C@@H]([C:20]([NH2+:10]1)([OH:21])OCc2ccc(cc2)OC)Cc3ccccc3.C(=O)(C(F)(F)F)[O-] 10=20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.[C:10](=O)([C:11](F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([C:10](=O)[O-])([OH:21])OCc2ccc(cc2)OC)N.[C+:11](F)(F)F

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('29\tsigma\t31\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.[C:10](=O)([C:11](F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([C:10](=O)[O-])([OH:21])OCc2ccc(cc2)OC)N.[C+:11](F)(F)F 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.[C:10](=O)(C(F)(F)F)[O-:11]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([C:10](=O)C(F)(F)F)([OH:21])OCc2ccc(cc2)OC)N.[O:11]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('29\tsigma\t35\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_C-O > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.[C:10](=O)(C(F)(F)F)[O-:11]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([C:10](=O)C(F)(F)F)([OH:21])OCc2ccc(cc2)OC)N.[O:11] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)([C:11]([F:10])(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([OH:21])(OCc2ccc(cc2)OC)[F:10])N.C(=O)([C+:11](F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('32\tsigma\t31\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_F-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)([C:11]([F:10])(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([OH:21])(OCc2ccc(cc2)OC)[F:10])N.C(=O)([C+:11](F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C([F:10])(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([OH:21])(OCc2ccc(cc2)OC)[F+:10]C(C(=O)[O-])(F)F)N

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('32\tsp3\tNone\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
n_F > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)N.C(=O)(C([F:10])(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20]([OH:21])(OCc2ccc(cc2)OC)[F+:10]C(C(=O)[O-])(F)F)N 10=20;20,21=21
128

[H:10][N:11]([C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)C(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:10][C:20]([C@@H](Cc1ccccc1)[N+:11]C(=O)[C@@H](C)N)([OH:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('39\tsigma\t10\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_H-N > π^*_C=O [H:10][N:11]([C@H](Cc1ccccc1)[C:20](=[OH+:21])OCc2ccc(cc2)OC)C(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:10][C:20]([C@@H](Cc1ccccc1)[N+:11]C(=O)[C@@H](C)N)([OH:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

[H:10][CH:11](c1ccccc1)[C@H]([C:20](=[OH+:21])OCc2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:10][C:20]([C@@H]([CH+:11]c1ccccc1)NC(=O)[C@@H](C)N)([OH:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-]

[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('40\tsigma\t13\t2', '2\tpi\t1\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_H-C > π^*_C=O [H:10][CH:11](c1ccccc1)[C@H]([C:20](=[OH+:21])OCc2ccc(cc2)OC)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)[O-]>>[H:10][C:20]([C@@H]([CH+:11]c1ccccc1)NC(=O)[C@@H](C)N)([OH:21])OCc2ccc(cc2)OC.C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
128

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])OCc2ccc(cc2)OC)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])OCc2ccc(cc2)OC)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:20][CH:21](c1ccc(cc1)OC)[O:22][C:23](=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)[C-:23]=[OH+])N.COc1ccc(cc1)[CH2+:11].COc1ccc(cc1)[CH:21]=[O:22].C(=O)(C(F)(F)F)[O-]

[H:10044][c:10017]1[c:10018]([c:10019]([c:10014]([c:10015]([c:10016]1[H:10043])[H:10042])[C:10013]([H:10040])([H:10041])[C@:10011]([H:10012])([C:10002](=[O+:10001][H:10047])[O:10003][C:10004]([H:10048])([H:10049])[c:10020]2[c:10025]([c:10024]([c:10023]([c:10022]([c:10021]2[H:10050])[H:10051])[O:10026][C:10027]([H:10054])([H:10055])[H:10056])[H:10052])[H:10053])[N:10010]([H:10039])[C:10008](=[O:10009])[C@@:10006]([H:10007])([C:10005]([H:10036])([H:10037])[H:10038])[N:10028]([H:10057])[H:10058])[H:10046])[H:10045].[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '10048\tsigma\t10004\t2; 10003\tsigma\t10002\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])OCc2ccc(cc2)OC)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])OCc2ccc(cc2)OC)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_H-C > σ^*_O-C [H:20][CH:21](c1ccc(cc1)OC)[O:22][C:23](=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>[H:20][O:10]C(=[OH+])[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)[C-:23]=[OH+])N.COc1ccc(cc1)[CH2+:11].COc1ccc(cc1)[CH:21]=[O:22].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
129

C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:21](=[OH+:20])[O:22][CH2:23]c2ccc(cc2)OC)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][OH+:20][C:21](=[O:22])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N)N.COc1ccc(cc1)[CH2-:23].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:10044][c:10017]1[c:10018]([c:10019]([c:10014]([c:10015]([c:10016]1[H:10043])[H:10042])[C:10013]([H:10040])([H:10041])[C@:10011]([H:10012])([C:10002](=[O+:10001][H:10047])[O:10003][C:10004]([H:10048])([H:10049])[c:10020]2[c:10025]([c:10024]([c:10023]([c:10022]([c:10021]2[H:10050])[H:10051])[O:10026][C:10027]([H:10054])([H:10055])[H:10056])[H:10052])[H:10053])[N:10010]([H:10039])[C:10008](=[O:10009])[C@@:10006]([H:10007])([C:10005]([H:10036])([H:10037])[H:10038])[N:10028]([H:10057])[H:10058])[H:10046])[H:10045].[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '10001\tpi\t10002\t2; 10003\tsigma\t10004\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])OCc2ccc(cc2)OC)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])OCc2ccc(cc2)OC)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > π^*_O=C > σ^*_O-C C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:21](=[OH+:20])[O:22][CH2:23]c2ccc(cc2)OC)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][OH+:20][C:21](=[O:22])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N)N.COc1ccc(cc1)[CH2-:23].COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21,22;22,23=23
129

C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])O[CH2:20][c:21]2ccc(cc2)OC)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])O[CH2:20][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N)N.COc1cc[c-:21]cc1.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-]

[H:10044][c:10017]1[c:10018]([c:10019]([c:10014]([c:10015]([c:10016]1[H:10043])[H:10042])[C:10013]([H:10040])([H:10041])[C@:10011]([H:10012])([C:10002](=[O+:10001][H:10047])[O:10003][C:10004]([H:10048])([H:10049])[c:10020]2[c:10025]([c:10024]([c:10023]([c:10022]([c:10021]2[H:10050])[H:10051])[O:10026][C:10027]([H:10054])([H:10055])[H:10056])[H:10052])[H:10053])[N:10010]([H:10039])[C:10008](=[O:10009])[C@@:10006]([H:10007])([C:10005]([H:10036])([H:10037])[H:10038])[N:10028]([H:10057])[H:10058])[H:10046])[H:10045].[H:44][c:17]1[c:18]([c:19]([c:14]([c:15]([c:16]1[H:43])[H:42])[C:13]([H:40])([H:41])[C@:11]([H:12])([C:2](=[O+:1][H:47])[O:3][C:4]([H:48])([H:49])[c:20]2[c:25]([c:24]([c:23]([c:22]([c:21]2[H:50])[H:51])[O:26][C:27]([H:54])([H:55])[H:56])[H:52])[H:53])[N:10]([H:39])[C:8](=[O:9])[C@@:6]([H:7])([C:5]([H:36])([H:37])[H:38])[N:28]([H:57])[H:58])[H:46])[H:45].[C:29](=[O:30])([C:31]([F:32])([F:33])[F:34])[O-:35]
('3\tsigma\t4\t2', '2\tpi\t1\t2') ('3\tsigma\t4\t2', '10004\tsigma\t10020\t2')
σ_O-C > π^*_C=O C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])OCc2ccc(cc2)OC)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[OH+:21])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)[C:20](=[O:10])[OH:21])N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])OCc2ccc(cc2)OC)N.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
σ_O-C > σ^*_C-C C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])O[CH2:20][c:21]2ccc(cc2)OC)N.C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])[O:10][CH2:11]c2ccc(cc2)OC)N.C(=O)(C(F)(F)F)[O-]>>C[C@H](C(=O)N[C@H](Cc1ccccc1)C(=[OH+])O[CH2:20][O:10]C(=[OH+])[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)N)N.COc1cc[c-:21]cc1.COc1ccc(cc1)[CH2+:11].C(=O)(C(F)(F)F)[O-] 10,11=10,20;20,21=21
129

C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O

[H:20][C:21]1=[CH:22][CH:23]=C[C:11]2=[CH:10]C=CC=C12.O[S+](=O)=O>>[H:20][CH:10]1C=CC=C([C+:11]1C=[CH-:23])[C:21]#[CH:22].O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '16\tsigma\t4\t2; 3\tsigma\t11\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C[C:11]2=[CH:10]C=CC=C12.O[S+](=O)=O>>[H:20][CH:10]1C=CC=C([C+:11]1C=[CH-:23])[C:21]#[CH:22].O[S+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
131

[H:21][C:20]1=CC2=CC=C[CH:10]=[C:11]2C=C1.O[S+](=O)=O>>[H-:21].C1=C[CH:10]2[C:20]3=CC(=C1)[C+:11]2C=C3.O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '3\tsigma\t15\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_C-H [H:21][C:20]1=CC2=CC=C[CH:10]=[C:11]2C=C1.O[S+](=O)=O>>[H-:21].C1=C[CH:10]2[C:20]3=CC(=C1)[C+:11]2C=C3.O[S+](=O)=O 10,11=10,20;20,21=21
131

C1=C[CH:10]=[C:11]2C=CC=[CH:20][C:21]2=C1.O[S+](=O)=O>>C1=[CH:20][CH:10]2C=CC=[C-:21][C+:11]2C=C1.O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '4\tsigma\t6\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_C-C C1=C[CH:10]=[C:11]2C=CC=[CH:20][C:21]2=C1.O[S+](=O)=O>>C1=[CH:20][CH:10]2C=CC=[C-:21][C+:11]2C=C1.O[S+](=O)=O 10,11=10,20;20,21=21
131

[H:20][C:21]1=CC=C[C:11]2=[CH:10]C=C[CH:23]=[C:22]12.O[S+](=O)=O>>[H:20][CH:10]1C=C[CH-:23][C:22]2=[C:21]=CC=C[C+:11]12.O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '16\tsigma\t4\t2; 6\tpi\t7\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C[C:11]2=[CH:10]C=C[CH:23]=[C:22]12.O[S+](=O)=O>>[H:20][CH:10]1C=C[CH-:23][C:22]2=[C:21]=CC=C[C+:11]12.O[S+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
131

[H:20][C:21]1=C[CH:10]=[C:11]2C=CC=C[C:23]2=[CH:22]1.O[S+](=O)=O>>[H:20][CH:10]1C=[C:21]=[CH:22][C-:23]2[C+:11]1C=CC=C2.O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '18\tsigma\t8\t2; 7\tpi\t6\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=C[CH:10]=[C:11]2C=CC=C[C:23]2=[CH:22]1.O[S+](=O)=O>>[H:20][CH:10]1C=[C:21]=[CH:22][C-:23]2[C+:11]1C=CC=C2.O[S+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
131

[H:23][C:22]1=C2C=CC=C[C:11]2=[CH:10][CH:20]=[CH:21]1.O[S+](=O)=O>>[H-:23].C1=CC2=[C:22]=[CH:21][CH:20]=[CH:10][C+:11]2C=C1.O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '9\tpi\t8\t2; 7\tsigma\t17\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=C2C=CC=C[C:11]2=[CH:10][CH:20]=[CH:21]1.O[S+](=O)=O>>[H-:23].C1=CC2=[C:22]=[CH:21][CH:20]=[CH:10][C+:11]2C=C1.O[S+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
131

[H:21][C:20]1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+](=O)=O>>[H-:21].C1=CC2=C[C:20]3=C[CH:10]3[C+:11]2C=C1.O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '8\tsigma\t18\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_C-H [H:21][C:20]1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+](=O)=O>>[H-:21].C1=CC2=C[C:20]3=C[CH:10]3[C+:11]2C=C1.O[S+](=O)=O 10,11=10,20;20,21=21
131

[H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[CH:10]=[C:11]12.O[S+](=O)=O>>[H:20][CH:10]1C=CC=C([C+:11]1[C:21]#[CH:22])C=[CH-:23].O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '21\tsigma\t10\t2; 11\tsigma\t3\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[CH:10]=[C:11]12.O[S+](=O)=O>>[H:20][CH:10]1C=CC=C([C+:11]1[C:21]#[CH:22])C=[CH-:23].O[S+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
131

[H:23][C:22]1=C[C:11]2=[CH:10]C=CC=C2[CH:20]=[CH:21]1.O[S+](=O)=O>>[H-:23].C1=C[CH:10]2[CH:20]3[CH:21]=[C:22]=C[C+:11]2C3=C1.O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '4\tpi\t3\t2; 11\tsigma\t22\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[C:11]2=[CH:10]C=CC=C2[CH:20]=[CH:21]1.O[S+](=O)=O>>[H-:23].C1=C[CH:10]2[CH:20]3[CH:21]=[C:22]=C[C+:11]2C3=C1.O[S+](=O)=O 10,11=10,20;20,21=21,22;22,23=23
131

C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[OH:20][S+:21](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[OH:20].O=[S:21]=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '12\tsigma\t5\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_O-S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.[OH:20][S+:21](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[OH:20].O=[S:21]=O 10,11=10,20;20,21=21
131

C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=[O:21])=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S+:20](=O)(O)[O-:21]

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '5\tpi\t13\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > π^*_S=O C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=[O:21])=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S+:20](=O)(O)[O-:21] 10,11=10,20;20,21=21
131

[H:20][C:21]1=C2C=CC=C[C:11]2=[CH:10]C=C1.O[S+](=O)=O>>[H:20][CH:10]1C=C[C-:21]=C2[C+:11]1C=CC=C2.O[S+](=O)=O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '17\tsigma\t7\t2')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_H-C [H:20][C:21]1=C2C=CC=C[C:11]2=[CH:10]C=C1.O[S+](=O)=O>>[H:20][CH:10]1C=C[C-:21]=C2[C+:11]1C=CC=C2.O[S+](=O)=O 10,11=10,20;20,21=21
131

C1=CC=C2C=C[CH:10]=[CH:11]C2=C1.O[S+:20](=O)=O>>C1=CC=C2[CH+:11][CH:10](C=CC2=C1)[S:20](=O)(=O)O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('3\tpi\t4\t2', '5\tp\tNone\t0')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > p_S C1=CC=C2C=C[CH:10]=[CH:11]C2=C1.O[S+:20](=O)=O>>C1=CC=C2[CH+:11][CH:10](C=CC2=C1)[S:20](=O)(=O)O 10,11=10,20
131

[H:11][C:10]1=CC2=CC=CC=C2C=C1.O[S+:20](=O)=O>>[H+:11].C1=CC=C2C=[C:10](C=CC2=C1)[S:20](=O)(=O)O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('3\tsigma\t15\t2', '5\tp\tNone\t0')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
σ_C-H > p_S [H:11][C:10]1=CC2=CC=CC=C2C=C1.O[S+:20](=O)=O>>[H+:11].C1=CC=C2C=[C:10](C=CC2=C1)[S:20](=O)(=O)O 10,11=10,20
131

[H:11][C:10]1=CC=CC2=CC=CC=C12.O[S+:20](=O)=O>>[H+:11].C1=CC=C2C(=C1)C=CC=[C:10]2[S:20](=O)(=O)O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('4\tsigma\t16\t2', '5\tp\tNone\t0')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
σ_C-H > p_S [H:11][C:10]1=CC=CC2=CC=CC=C12.O[S+:20](=O)=O>>[H+:11].C1=CC=C2C(=C1)C=CC=[C:10]2[S:20](=O)(=O)O 10,11=10,20
131

C1=CC=C2C=CC=[CH:11][C:10]2=C1.O[S+:20](=O)=O>>[CH+:11]=CC=CC1=CC=CC=[C:10]1[S:20](=O)(=O)O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('6\tsigma\t4\t2', '5\tp\tNone\t0')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
σ_C-C > p_S C1=CC=C2C=CC=[CH:11][C:10]2=C1.O[S+:20](=O)=O>>[CH+:11]=CC=CC1=CC=CC=[C:10]1[S:20](=O)(=O)O 10,11=10,20
131

C1=CC=C2C=C[CH:10]=[CH:11][C:12]2=[CH:13]1.O[S+:20](=O)=O>>C1=C[CH+:13][C:12]2=[CH:11][CH:10](C=CC2=C1)[S:20](=O)(=O)O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('3\tpi\t4\t2; 6\tpi\t7\t2', '5\tp\tNone\t0')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > π_C=C > p_S C1=CC=C2C=C[CH:10]=[CH:11][C:12]2=[CH:13]1.O[S+:20](=O)=O>>C1=C[CH+:13][C:12]2=[CH:11][CH:10](C=CC2=C1)[S:20](=O)(=O)O 10,11=10,20;12,13=11,12
131

C1=C[CH:10]=[C:11]2C=CC=C[C:12]2=[CH:13]1.O[S+:20](=O)=O>>C1=C[C:12]2=[C:11](C=C1)[CH:10](C=C[CH+:13]2)[S:20](=O)(=O)O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2; 6\tpi\t7\t2', '5\tp\tNone\t0')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=C[C:12]2=[CH:13]1.O[S+:20](=O)=O>>C1=C[C:12]2=[C:11](C=C1)[CH:10](C=C[CH+:13]2)[S:20](=O)(=O)O 10,11=10,20;12,13=11,12
131

[CH:11]1=CC=C2C=CC=CC2=[CH:10]1.O[S+:20](=O)=O>>[CH+:11]=CC=C1C=CC=CC1=[CH:10][S:20](=O)(=O)O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('7\tsigma\t8\t2', '5\tp\tNone\t0')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
σ_C-C > p_S [CH:11]1=CC=C2C=CC=CC2=[CH:10]1.O[S+:20](=O)=O>>[CH+:11]=CC=C1C=CC=CC1=[CH:10][S:20](=O)(=O)O 10,11=10,20
131

[H:11][C:10]1=CC=C2C=CC=CC2=C1.O[S+:20](=O)=O>>[H+:11].C1=CC2=CC=[C:10](C=C2C=C1)[S:20](=O)(=O)O

[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('8\tsigma\t18\t2', '5\tp\tNone\t0')
π_C=C > p_S C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
σ_C-H > p_S [H:11][C:10]1=CC=C2C=CC=CC2=C1.O[S+:20](=O)=O>>[H+:11].C1=CC2=CC=[C:10](C=C2C=C1)[S:20](=O)(=O)O 10,11=10,20
131

C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O

C1=C[CH:20]=[C:21]2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+](=O)=O>>C1=C[C-:21]2[CH:20](C=CC=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.O[S+](=O)=O

[H:10018][C:10008]1=[C:10009]([C:10002](=[C:10001]2[C:10010](=[C:10011]([C:10003](=[C:10004]([C:10006]2=[C:10007]1[H:10017])[H:10016])[H:10015])[H:10022])[H:10021])[H:10020])[H:10019].[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10002\tpi\t10001\t2')
π_C=C > p_S C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > π^*_C=C C1=C[CH:20]=[C:21]2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+](=O)=O>>C1=C[C-:21]2[CH:20](C=CC=C2C=C1)[CH:10]3C=CC=C4[C+:11]3C=CC=C4.O[S+](=O)=O 10,11=10,20;20,21=21
132

C1=CC=[C:20]2C=CC=C[C:21]2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+](=O)=O>>C1=CC=[C:20](C=CC=C[C-:21]=C1)[CH:10]2C=CC=C3[C+:11]2C=CC=C3.O[S+](=O)=O

[H:10018][C:10008]1=[C:10009]([C:10002](=[C:10001]2[C:10010](=[C:10011]([C:10003](=[C:10004]([C:10006]2=[C:10007]1[H:10017])[H:10016])[H:10015])[H:10022])[H:10021])[H:10020])[H:10019].[H:18][C:8]1=[C:9]([C:2](=[C:1]2[C:10](=[C:11]([C:3](=[C:4]([C:6]2=[C:7]1[H:17])[H:16])[H:15])[H:22])[H:21])[H:20])[H:19].[H:23][O:12][S+:5](=[O:13])=[O:14]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10001\tsigma\t10006\t2')
π_C=C > p_S C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+:20](=O)=O>>C1=CC=C2C=CC=CC2=C1.C1=CC2=CC=C[CH:10]([C+:11]2C=C1)[S:20](=O)(=O)O 10,11=10,20
π_C=C > σ^*_C-C C1=CC=[C:20]2C=CC=C[C:21]2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.O[S+](=O)=O>>C1=CC=[C:20](C=CC=C[C-:21]=C1)[CH:10]2C=CC=C3[C+:11]2C=CC=C3.O[S+](=O)=O 10,11=10,20;20,21=21
132

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O

[H:20][C:21]1=CC=C2C=CC=C[C+]2[C@@H:22]1[S:23](=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=[C:21]=[C@@H:22][C+]2C=C1.O[S-:23](=O)=O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tsigma\t5\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-S [H:20][C:21]1=CC=C2C=CC=C[C+]2[C@@H:22]1[S:23](=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=[C:21]=[C@@H:22][C+]2C=C1.O[S-:23](=O)=O 10=20;20,21=21,22;22,23=23
134

[H:21][C:20]1=CC=C2C=CC=C[C+]2[C@@H]1S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=CC=[C:20]([C@H]([C+]2C=C1)S(=O)(=O)O)[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '5\tsigma\t21\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-H [H:21][C:20]1=CC=C2C=CC=C[C+]2[C@@H]1S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=CC=[C:20]([C@H]([C+]2C=C1)S(=O)(=O)O)[O:10]S(=O)(=O)O 10=20;20,21=21
134

[H:23][C:22]1=C[C@H]([C+]2C=CC=C[C:20]2=[CH:21]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:23].C1=C[C+]2[C@@H](C=[C:22]=[CH:21][C:20]2(C=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tpi\t4\t2; 6\tsigma\t22\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-H [H:23][C:22]1=C[C@H]([C+]2C=CC=C[C:20]2=[CH:21]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:23].C1=C[C+]2[C@@H](C=[C:22]=[CH:21][C:20]2(C=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

C1=C[C:21]2=[CH:20]C=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C-:21]2[CH:20](C=C[C@H]([C+]2C=C1)S(=O)(=O)O)[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C C1=C[C:21]2=[CH:20]C=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C-:21]2[CH:20](C=C[C@H]([C+]2C=C1)S(=O)(=O)O)[O:10]S(=O)(=O)O 10=20;20,21=21
134

[CH:20]1=[CH:21][C:22]2=[CH:23]C=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:23]1C=C[C@H]([C+]2[C:22]1=[CH:21][CH:20](C=C2)[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tpi\t12\t2; 7\tpi\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > π^*_C=C [CH:20]1=[CH:21][C:22]2=[CH:23]C=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:23]1C=C[C@H]([C+]2[C:22]1=[CH:21][CH:20](C=C2)[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

[H:20][C:21]1=CC=C[C+]2[C:22]1=[CH:23]C=C[C@H]2S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1C=C[C@H]([C+]2[C:22]1=[C:21]=CC=C2)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '27\tsigma\t12\t2; 7\tpi\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C[C+]2[C:22]1=[CH:23]C=C[C@H]2S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1C=C[C@H]([C+]2[C:22]1=[C:21]=CC=C2)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

C1=[CH:21][C:20]2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=CC=C[C+]1[C@@H](C=CC=[C:20]1[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tsigma\t12\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-C C1=[CH:21][C:20]2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=CC=C[C+]1[C@@H](C=CC=[C:20]1[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21
134

C1=C[C:23]2=CC=C[C@H]([C+:22]2[CH:21]=[CH:20]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C@H]([C+:22]=[CH:21][CH:20](C=C[C-:23]=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tpi\t8\t2; 1\tsigma\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-C C1=C[C:23]2=CC=C[C@H]([C+:22]2[CH:21]=[CH:20]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C@H]([C+:22]=[CH:21][CH:20](C=C[C-:23]=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

C1=C[C:21]2=[CH:20]C=C[C@H:23]([C+:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C+:22]=[C:21](C=C1)[CH:20](C=C[C@@H-:23]S(=O)(=O)O)[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-C C1=C[C:21]2=[CH:20]C=C[C@H:23]([C+:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C+:22]=[C:21](C=C1)[CH:20](C=C[C@@H-:23]S(=O)(=O)O)[O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

C1=CC2=CC=C[C@H:23]([C+:22]2[CH:21]=[CH:20]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=CC(=CC=C[C@@H-:23]S(=O)(=O)O)[C+:22]=[CH:21][CH:20]1[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tpi\t8\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-C C1=CC2=CC=C[C@H:23]([C+:22]2[CH:21]=[CH:20]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=CC(=CC=C[C@@H-:23]S(=O)(=O)O)[C+:22]=[CH:21][CH:20]1[O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

C1=CC2=CC=C[C@H]([C+:20]2[CH:21]=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=CC=CC1=CC=C[C@H]([C+:20]1[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '1\tsigma\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-C C1=CC2=CC=C[C@H]([C+:20]2[CH:21]=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=CC=CC1=CC=C[C@H]([C+:20]1[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21
134

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:23]=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=CC=CC1=CC=C[C@:21](=[C+:22]1)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tsigma\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:23]=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=CC=CC1=CC=C[C@:21](=[C+:22]1)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

C1=CC2=CC=C[C@H]([C+:22]2[CH:21]=[CH:20]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C@H]([C:22]2=[CH:21][CH:20](C=CC2=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tpi\t8\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > p_C C1=CC2=CC=C[C@H]([C+:22]2[CH:21]=[CH:20]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C@H]([C:22]2=[CH:21][CH:20](C=CC2=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21,22
134

[H:20][C:21]1=CC2=CC=C[C@H]([C+]2[CH:23]=[CH:22]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1[CH:22]=[C:21]=CC2=CC=C[C@H]([C+]21)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tsigma\t11\t2; 9\tpi\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC2=CC=C[C@H]([C+]2[CH:23]=[CH:22]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1[CH:22]=[C:21]=CC2=CC=C[C@H]([C+]21)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

[CH:20]1=CC2=CC=C[C@H]([C+]2C=[CH:21]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=C[C+]1[C@@H](C=CC=C1C=[CH:20][O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tsigma\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-C [CH:20]1=CC2=CC=C[C@H]([C+]2C=[CH:21]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=C[C+]1[C@@H](C=CC=C1C=[CH:20][O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21
134

[CH:20]1=[CH:21]C2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]1[CH:20](C=C[C+]2C1=CC=C[C@H]2S(=O)(=O)O)[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '11\tpi\t12\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C [CH:20]1=[CH:21]C2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]1[CH:20](C=C[C+]2C1=CC=C[C@H]2S(=O)(=O)O)[O:10]S(=O)(=O)O 10=20;20,21=21
134

[CH:22]1=[CH:23]C2=CC=C[C@H]([C+]2[CH:20]=[CH:21]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20]([C+]2C1=CC=C[C@H]2S(=O)(=O)O)[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tpi\t9\t2; 11\tpi\t12\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > π^*_C=C [CH:22]1=[CH:23]C2=CC=C[C@H]([C+]2[CH:20]=[CH:21]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:23]1[CH:22]=[CH:21][CH:20]([C+]2C1=CC=C[C@H]2S(=O)(=O)O)[O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
134

[H:20][C@:21]1(C=CC=C2[C+]1C=CC=C2)[S:22](=[O:23])(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[S:22](=O)(O)[O-:23])[C+]2C=C1

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 13\tpi\t14\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > π^*_S=O [H:20][C@:21]1(C=CC=C2[C+]1C=CC=C2)[S:22](=[O:23])(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[S:22](=O)(O)[O-:23])[C+]2C=C1 10=20;20,21=21,22;22,23=23
134

C1=CC2=CC=C[C@H]([C+]2C=C1)[S:21](=O)(=O)[OH:20].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)[S-:21](=O)=O.[OH:20][O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_O-S C1=CC2=CC=C[C@H]([C+]2C=C1)[S:21](=O)(=O)[OH:20].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)[S-:21](=O)=O.[OH:20][O:10]S(=O)(=O)O 10=20;20,21=21
134

C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.[OH:21][S:20](=O)(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.[OH-:21].O=[S:20](=O)=[O:10]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_S-O C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.[OH:21][S:20](=O)(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.[OH-:21].O=[S:20](=O)=[O:10] 10=20;20,21=21
134

C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S:20](=[O:21])(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S:20](=O)(=[O:10])[O-:21]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tpi\t19\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_S=O C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S:20](=[O:21])(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S:20](=O)(=[O:10])[O-:21] 10=20;20,21=21
134

C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S:21](=[O:20])(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S-:21]1(=O)[O:20][O:10]1

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '19\tpi\t18\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_O=S C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S:21](=[O:20])(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S-:21]1(=O)[O:20][O:10]1 10=20;20,21=21
134

[H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@@:21]1S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tsigma\t21\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@@:21]1S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
134

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:13]=[CH:12][CH:11]=[CH:10]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][C:22]2=[C@@:21](C=CC=C12)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2; 9\tpi\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:13]=[CH:12][CH:11]=[CH:10]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][C:22]2=[C@@:21](C=CC=C12)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
134

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11][CH:12]=[CH:13]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=C[C@:21](=[C:22]12)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 11\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11][CH:12]=[CH:13]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=C[C@:21](=[C:22]12)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
134

[H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:11]=[CH:10]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH+:11]C=C[C:22]2=[C@@:21](C=CC=C12)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:11]=[CH:10]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH+:11]C=C[C:22]2=[C@@:21](C=CC=C12)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
134

[H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 12\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
134

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[S:11](=[O:12])(=[O:10])O.OS(=O)(=O)[O-]>>[H:20][O:10][S:11](#[O+:12])([C@:21]1=[C:22]2C=CC=CC2=CC=C1)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tpi\t13\t2; 14\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π_O=S > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[S:11](=[O:12])(=[O:10])O.OS(=O)(=O)[O-]>>[H:20][O:10][S:11](#[O+:12])([C@:21]1=[C:22]2C=CC=CC2=CC=C1)O.OS(=O)(=O)[O-] 10,11=10,20;12=11;20,21=21,22
134

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.O[S:11](=[O:12])(=[O:10])[O-]>>[H:20][O:10][S:11](#[O+:12])(O)[O-].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('20\tpi\t18\t2; 19\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π_O=S > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.O[S:11](=[O:12])(=[O:10])[O-]>>[H:20][O:10][S:11](#[O+:12])(O)[O-].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10,11=10,20;12=11;20,21=21,22
134

[H:10][C:11]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=[C+:11][C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('21\tsigma\t5\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=C2C=CC=C[C+:22]2[C@:21]1([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=[C+:11][C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
134

[H:10][C:11]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])S(=O)(=O)O)C=C1.OS(=O)(=O)[O-]>>[H:10][H:20].C1=C[C@:21](=[C:22]2C=[C+:11]C=CC2=C1)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('25\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C[C+:22]2C(=CC=C[C@@:21]2([H:20])S(=O)(=O)O)C=C1.OS(=O)(=O)[O-]>>[H:10][H:20].C1=C[C@:21](=[C:22]2C=[C+:11]C=CC2=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
134

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-]

C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S:21](=O)(=O)[O-:20].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S-:21](=O)=O.OS(=O)(=O)[O:10][O-:20]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:10029][O:10017][S:10018](=[O:10019])(=[O:10020])[O-:10010].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '10010\tsigma\t10018\t2')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-].OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10=20;20,21=21,22
n_O > σ^*_O-S C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S:21](=O)(=O)[O-:20].OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.O[S-:21](=O)=O.OS(=O)(=O)[O:10][O-:20] 10=20;20,21=21
135

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=[CH:11][C@H:10]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C+]1C=CC=CC1=CC=[CH+:11])S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:10026][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10025])[H:10024])([H:10003])[S:10013](=[O:10014])(=[O:10015])[O:10016][H:10028])[H:10021])[H:10022])[H:10023])[H:10027].[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10005\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=[CH:11][C@H:10]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H][C@:10]([H:20])([C+]1C=CC=CC1=CC=[CH+:11])S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
136

[H:11][C@:10]1(C=CC=C2[C+]1C=CC=C2)S(=O)(=O)O.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:11].[H:20][C@:10]1(C=CC=C2[C+]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:10026][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10025])[H:10024])([H:10003])[S:10013](=[O:10014])(=[O:10015])[O:10016][H:10028])[H:10021])[H:10022])[H:10023])[H:10027].[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C@:10]1(C=CC=C2[C+]1C=CC=C2)S(=O)(=O)O.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:11].[H:20][C@:10]1(C=CC=C2[C+]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
136

[H:13][C@:12]1(C=CC=C2[C+]1C=CC=C2)[S:11](=[O:10])(=O)O.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:13].[H:20][O:10][S:11](=[C@@:12]1C=CC=C2[C+]1C=CC=C2)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:10026][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10025])[H:10024])([H:10003])[S:10013](=[O:10014])(=[O:10015])[O:10016][H:10028])[H:10021])[H:10022])[H:10023])[H:10027].[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10014\tpi\t10013\t2; 10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-H > π_O=S > σ^*_H-C > p_C [H:13][C@:12]1(C=CC=C2[C+]1C=CC=C2)[S:11](=[O:10])(=O)O.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:13].[H:20][O:10][S:11](=[C@@:12]1C=CC=C2[C+]1C=CC=C2)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
136

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@H:10]([C+]2C=C1)[S:11](=O)(=O)O.OS(=O)(=O)[O-]>>[H][C@@:10]1(C=CC=C2[C+]1C=CC=C2)[H:20].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.O[S+:11](=O)=O.OS(=O)(=O)[O-]

[H:10026][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10025])[H:10024])([H:10003])[S:10013](=[O:10014])(=[O:10015])[O:10016][H:10028])[H:10021])[H:10022])[H:10023])[H:10027].[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10013\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-S > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@H:10]([C+]2C=C1)[S:11](=O)(=O)O.OS(=O)(=O)[O-]>>[H][C@@:10]1(C=CC=C2[C+]1C=CC=C2)[H:20].C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.O[S+:11](=O)=O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
136

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=C[CH:10]=[CH:11][C@H:12]([C+]2C=C1)[S:13](=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH:11]=[C@@H:12][C+]2C=CC=CC2=C1.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.O[S+:13](=O)=O.OS(=O)(=O)[O-]

[H:10026][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10025])[H:10024])([H:10003])[S:10013](=[O:10014])(=[O:10015])[O:10016][H:10028])[H:10021])[H:10022])[H:10023])[H:10027].[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10006\tpi\t10005\t2; 10002\tsigma\t10013\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.C1=CC2=CC=C[C@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-S > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=C[CH:10]=[CH:11][C@H:12]([C+]2C=C1)[S:13](=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH:11]=[C@@H:12][C+]2C=CC=CC2=C1.C1=CC2=CC=C[C@:21](=[C:22]2C=C1)S(=O)(=O)O.O[S+:13](=O)=O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
136

[H:20][C@@:21]1(C=CC=C2[C+]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@-:21]([C+]2C=C1)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][C@@:21]1(C=CC=C2[C+]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@-:21]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21
137

C1=CC2=CC=[CH:21][C@@H:20]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=CC=C1C=CC=C[C+]1[C@@H:20]([O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t5\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-C C1=CC2=CC=[CH:21][C@@H:20]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=CC=C1C=CC=C[C+]1[C@@H:20]([O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21
137

C1=CC2=CC=C[C@@H:20]([C+]2C=C1)[S:21](=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@H:20]([C+]2C=C1)[O:10]S(=O)(=O)O.O[S-:21](=O)=O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '2\tsigma\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-S C1=CC2=CC=C[C@@H:20]([C+]2C=C1)[S:21](=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@H:20]([C+]2C=C1)[O:10]S(=O)(=O)O.O[S-:21](=O)=O 10=20;20,21=21
137

C1=CC2=C[CH:20]=[CH:21][C@@H:22]([C+]2C=C1)[S:23](=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=CC2=C[CH:20]([CH:21]=[C@@H:22][C+]2C=C1)[O:10]S(=O)(=O)O.O[S-:23](=O)=O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '6\tpi\t5\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-S C1=CC2=C[CH:20]=[CH:21][C@@H:22]([C+]2C=C1)[S:23](=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=CC2=C[CH:20]([CH:21]=[C@@H:22][C+]2C=C1)[O:10]S(=O)(=O)O.O[S-:23](=O)=O 10=20;20,21=21,22;22,23=23
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tsigma\t5\t2; 2\tsigma\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-S [H:20][C:21]1=CC=C2C=CC=C[C+]2[C@H:22]1[S:23](=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=[C:21]=[C@H:22][C+]2C=C1.O[S-:23](=O)=O 10=20;20,21=21,22;22,23=23
137

[H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C+]2[C@H]1S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=C1C=CC=C[C+]1[C@H]([C:21]#[CH:22])S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '21\tsigma\t5\t2; 6\tsigma\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C+]2[C@H]1S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=C1C=CC=C[C+]1[C@H]([C:21]#[CH:22])S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[H:23][C:22]1=C[C@@H]([C+]2C=CC=CC2=[C:21]1[H:20])S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=CC2=[C:21]=[C:22]=C[C@@H]([C+]2C=C1)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '23\tsigma\t4\t2; 6\tsigma\t22\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:23][C:22]1=C[C@@H]([C+]2C=CC=CC2=[C:21]1[H:20])S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=CC2=[C:21]=[C:22]=C[C@@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '27\tsigma\t12\t2; 7\tpi\t4\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C[C+]2[C:22]1=[CH:23]C=C[C@@H]2S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]1C=C[C@@H]([C+]2[C:22]1=[C:21]=CC=C2)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '7\tsigma\t12\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-C C1=[CH:21][C:20]2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]=CC=C[C+]1[C@H](C=CC=[C:20]1[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21
137

C1=C[C:21]2=CC=C[C@@H]([C+:20]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C-:21]=CC=C[C@@H]([C+:20](C=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '1\tsigma\t7\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-C C1=C[C:21]2=CC=C[C@@H]([C+:20]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C-:21]=CC=C[C@@H]([C+:20](C=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21
137

C1=CC2=CC=C[C@@H:21]([C+:20]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=CC(=CC=C[C@H-:21]S(=O)(=O)O)[C+:20](C=C1)[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_C-C C1=CC2=CC=C[C@@H:21]([C+:20]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=CC(=CC=C[C@H-:21]S(=O)(=O)O)[C+:20](C=C1)[O:10]S(=O)(=O)O 10=20;20,21=21
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 1\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-C C1=C[C:21]2=[CH:20]C=C[C@@H:23]([C+:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>C1=C[C+:22]=[C:21](C=C1)[CH:20](C=C[C@H-:23]S(=O)(=O)O)[O:10]S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tsigma\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:23]=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=CC=CC1=CC=C[C@@:21](=[C+:22]1)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

C1=CC2=CC=C[C@@H]([C+]2[CH:20]=[CH:21]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]1C=CC2=CC=C[C@@H]([C+]2[CH:20]1[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '8\tpi\t9\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C C1=CC2=CC=C[C@@H]([C+]2[CH:20]=[CH:21]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]1C=CC2=CC=C[C@@H]([C+]2[CH:20]1[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21
137

[H:20][C:21]1=[C:22]([C+]2[C@H](C=CC=C2C=C1)S(=O)(=O)O)[H:23].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@@H]([C+]2[C:22]#[C:21]C=CC2=C1)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '25\tsigma\t9\t2; 8\tsigma\t24\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([C+]2[C@H](C=CC=C2C=C1)S(=O)(=O)O)[H:23].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@@H]([C+]2[C:22]#[C:21]C=CC2=C1)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

C1=CC2=CC=C[C@@H]([C+]2[CH:21]=[CH:20]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]1[CH:20](C=CC2=CC=C[C@@H]([C+]21)S(=O)(=O)O)[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C C1=CC2=CC=C[C@@H]([C+]2[CH:21]=[CH:20]1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:21]1[CH:20](C=CC2=CC=C[C@@H]([C+]21)S(=O)(=O)O)[O:10]S(=O)(=O)O 10=20;20,21=21
137

[H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[C@@H]([C+]12)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=CC1=CC=C[C@@H]([C+]1[C:21]#[CH:22])S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '24\tsigma\t8\t2; 9\tsigma\t11\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[C@@H]([C+]12)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[CH-:23]=CC1=CC=C[C@@H]([C+]1[C:21]#[CH:22])S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[H:20][C:21]1=CC2=CC=C[C@@H]([C+]2C=[C:22]1[H:23])S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@@H]([C+]2C=[C:22]=[C:21]=CC2=C1)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '26\tsigma\t11\t2; 9\tsigma\t25\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:20][C:21]1=CC2=CC=C[C@@H]([C+]2C=[C:22]1[H:23])S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@@H]([C+]2C=[C:22]=[C:21]=CC2=C1)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[H:23][C:22]1=[C:21](C2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O)[H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@@H]([C+]2C=C[C:22]#[C:21]C2=C1)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '27\tsigma\t12\t2; 11\tsigma\t26\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21](C2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O)[H:20].OS(=O)(=O)[O-:10]>>[H-:23].[H:20][O:10]S(=O)(=O)O.C1=C[C@@H]([C+]2C=C[C:22]#[C:21]C2=C1)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[CH:23]1=[CH:22][C:21]2=[CH:20]C=C[C@@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:23]1C=C[C+]2[C@H](C=C[CH:20]([C:21]2=[CH:22]1)[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 12\tpi\t11\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > π^*_C=C [CH:23]1=[CH:22][C:21]2=[CH:20]C=C[C@@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[CH-:23]1C=C[C+]2[C@H](C=C[CH:20]([C:21]2=[CH:22]1)[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[H:23][C:22]1=CC=C[C+]2[C:21]1=[CH:20]C=C[C@@H]2S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:23].C1=C[C+]2[C@H](C=C[CH:20]([C:21]2=[C:22]=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '4\tpi\t7\t2; 12\tsigma\t27\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC=C[C+]2[C:21]1=[CH:20]C=C[C@@H]2S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H-:23].C1=C[C+]2[C@H](C=C[CH:20]([C:21]2=[C:22]=C1)[O:10]S(=O)(=O)O)S(=O)(=O)O 10=20;20,21=21,22;22,23=23
137

[H:20][O:21][S:22](=O)(=O)[C@H:23]1C=CC=C2[C+]1C=CC=C2.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[C@H-:23]1C=CC=C2[C+]1C=CC=C2.O=[S:22](=O)=[O:21]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '28\tsigma\t16\t2; 13\tsigma\t2\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-O > σ^*_S-C [H:20][O:21][S:22](=O)(=O)[C@H:23]1C=CC=C2[C+]1C=CC=C2.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.[C@H-:23]1C=CC=C2[C+]1C=CC=C2.O=[S:22](=O)=[O:21] 10=20;20,21=21,22;22,23=23
137

C1=CC2=CC=C[C@@H]([C+]2C=C1)[S:20](=[O:21])(=O)O.OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)[S:20](=O)(O)([O-:21])[O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '13\tpi\t14\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_S=O C1=CC2=CC=C[C@@H]([C+]2C=C1)[S:20](=[O:21])(=O)O.OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)[S:20](=O)(O)([O-:21])[O:10]S(=O)(=O)O 10=20;20,21=21
137

C1=CC2=CC=C[C@@H]([C+]2C=C1)[S:21](=[O:20])(=O)O.OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)[S-:21](=O)(O)[O:20][O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '14\tpi\t13\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_O=S C1=CC2=CC=C[C@@H]([C+]2C=C1)[S:21](=[O:20])(=O)O.OS(=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)[S-:21](=O)(O)[O:20][O:10]S(=O)(=O)O 10=20;20,21=21
137

[H:21][O:20]S(=O)(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)[O:20][O:10]S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '16\tsigma\t28\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_O-H [H:21][O:20]S(=O)(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.OS(=O)(=O)[O-:10]>>[H-:21].C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)[O:20][O:10]S(=O)(=O)O 10=20;20,21=21
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tsigma\t17\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_S-O C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.[OH:21][S:20](=O)(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.[OH-:21].O=[S:20](=O)=[O:10] 10=20;20,21=21
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '18\tpi\t19\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_S=O C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.O[S:20](=[O:21])(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.O[S:20](=O)(=[O:10])[O-:21] 10=20;20,21=21
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '19\tpi\t18\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π^*_O=S C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.O[S:21](=[O:20])(=O)[O-:10]>>C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.O[S-:21]1(=O)[O:20][O:10]1 10=20;20,21=21
137

[H:20][C:21]1=C[C@@H]([C+]2C=CC=CC2=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=C[C-:21]=C[C@@H]([C+]2C=C1)S(=O)(=O)O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsp3\tNone\t2', '22\tsigma\t6\t2')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > σ^*_H-C [H:20][C:21]1=C[C@@H]([C+]2C=CC=CC2=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=C[C-:21]=C[C@@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tsigma\t21\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@@:21]1([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@:21]1S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
137

[H:20][C@@:21]1(C=[CH:10][CH:11]=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]=C[C@@:21](=[C:22]1C=CC=CC1=[CH+:11])S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tsigma\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=[CH:10][CH:11]=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]=C[C@@:21](=[C:22]1C=CC=CC1=[CH+:11])S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
137

[H:13][C:12]1=C[C@:21]([C+:22]2C=CC=C[C:10]2=[CH:11]1)([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:13].[H:20][C:10]12C=CC=C[C:22]1=[C@:21](C=[C:12]=[CH:11]2)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2; 6\tsigma\t22\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C[C@:21]([C+:22]2C=CC=C[C:10]2=[CH:11]1)([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:13].[H:20][C:10]12C=CC=C[C:22]1=[C@:21](C=[C:12]=[CH:11]2)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
137

[H:20][C@@:21]1(C=C[CH:13]=[C:12]2[C+:22]1C=C[CH:10]=[CH:11]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C:22]2=[C@:21](C=C[CH+:13][C:12]2=[CH:11]1)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('11\tpi\t12\t2; 7\tpi\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C[CH:13]=[C:12]2[C+:22]1C=C[CH:10]=[CH:11]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1C=C[C:22]2=[C@:21](C=C[CH+:13][C:12]2=[CH:11]1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
137

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]=C[C:22]1=[C@:21](C=CC=C1C=[CH+:11])S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('9\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]=C[C:22]1=[C@:21](C=CC=C1C=[CH+:11])S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
137

[H:13][C:12]1=CC2=CC=C[C@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@@:21](=[C:22]12)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 11\tsigma\t26\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC2=CC=C[C@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@@:21](=[C:22]12)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=C[CH:11]=[CH:10]2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][CH:10]1[CH+:11]C=C[C:22]2=[C@:21](C=CC=C12)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
137

[H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@:21]2([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 12\tsigma\t27\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@:21]2([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:13].[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tpi\t13\t2; 14\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
n_O > π_O=S > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[S:11](=[O:12])(=[O:10])O.OS(=O)(=O)[O-]>>[H:20][O:10][S:11](#[O+:12])([C@@:21]1=[C:22]2C=CC=CC2=CC=C1)O.OS(=O)(=O)[O-] 10,11=10,20;12=11;20,21=21,22
137

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[S:11](=O)(=O)[OH:10].OS(=O)(=O)[O-]>>[H:20][OH:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[S+:11](=O)=O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('16\tsigma\t13\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_O-S > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[S:11](=O)(=O)[OH:10].OS(=O)(=O)[O-]>>[H:20][OH:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)[S+:11](=O)=O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
137

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.O[S:11](=O)(=O)[O-:10]>>[H:20][O-:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.O[S+:11](=O)=O

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t18\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_O-S > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.O[S:11](=O)(=O)[O-:10]>>[H:20][O-:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.O[S+:11](=O)=O 10,11=10,20;20,21=21,22
137

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('25\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=C[C+:22]2C(=CC=C[C@:21]2([H:20])S(=O)(=O)O)C=C1.OS(=O)(=O)[O-]>>[H:10][H:20].C1=C[C@@:21](=[C:22]2C=[C+:11]C=CC2=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
137

[H:10][C:11]1=CC=C[C+:22]2C1=CC=C[C@:21]2([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][H:10].C1=C[C:22]2=[C@:21](C=CC=C2[C+:11]=C1)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('27\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=C[C+:22]2C1=CC=C[C@:21]2([H:20])S(=O)(=O)O.OS(=O)(=O)[O-]>>[H:20][H:10].C1=C[C:22]2=[C@:21](C=CC=C2[C+:11]=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
137

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)[O:11][H:10].OS(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)[O+:11].OS(=O)(=O)[O-]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('28\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_H-O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)[O:11][H:10].OS(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)[O+:11].OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
137

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.[H:10][O:11]S(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.[O-]S(=O)(=O)[O+:11]

[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('29\tsigma\t17\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_H-O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.[H:10][O:11]S(=O)(=O)[O-]>>[H:20][H:10].C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.[O-]S(=O)(=O)[O+:11] 10,11=10,20;20,21=21,22
137

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=[CH:13][C@@H:12]([C+]2C=C1)[S:11](=[O:10])(=O)O.OS(=O)(=O)[O-]>>[H:20][O:10][S:11](=[C@@H:12][C+]1C=CC=CC1=CC=[CH+:13])(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-]

[H:10026][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10025])[H:10024])([H:10003])[S:10013](=[O:10014])(=[O:10015])[O:10016][H:10028])[H:10021])[H:10022])[H:10023])[H:10027].[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10014\tpi\t10013\t2; 10002\tsigma\t10005\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-C > π_O=S > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=[CH:13][C@@H:12]([C+]2C=C1)[S:11](=[O:10])(=O)O.OS(=O)(=O)[O-]>>[H:20][O:10][S:11](=[C@@H:12][C+]1C=CC=CC1=CC=[CH+:13])(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21,22
139

[H:10026][C:10011]1=[C:10012]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10025])[H:10024])([H:10003])[S:10013](=[O:10014])(=[O:10015])[O:10016][H:10028])[H:10021])[H:10022])[H:10023])[H:10027].[H:26][C:11]1=[C:12]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:25])[H:24])([H:3])[S:13](=[O:14])(=[O:15])[O:16][H:28])[H:21])[H:22])[H:23])[H:27].[H:29][O:17][S:18](=[O:19])(=[O:20])[O-:10]
('10\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
n_O > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-:10]>>[H:20][O:10]S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.C1=CC2=CC=C[C@@H]([C+]2C=C1)S(=O)(=O)O 10=20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C@@:10]1(C=CC=C2[C+]1C=CC=C2)S(=O)(=O)O.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)S(=O)(=O)O.OS(=O)(=O)[O-]>>[H+:11].[H:20][C@@:10]1(C=CC=C2[C+]1C=CC=C2)S(=O)(=O)O.C1=CC2=CC=C[C@@:21](=[C:22]2C=C1)S(=O)(=O)O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21,22
139

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21][S:22](=O)(=O)[OH:23].CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.[OH-:23].O=[S:22](=O)=[O:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '19\tsigma\t6\t2; 2\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_S-O [H:20][O:21][S:22](=O)(=O)[OH:23].CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.[OH-:23].O=[S:22](=O)=[O:21].[Na+] 10=20;20,21=21,22;22,23=23
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $C[CH2:20][O:21]/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>C[CH2:20][O:10]/C(=C(/C)\C(=O)OCC)/[O-:21].OS(=O)(=O)O.[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '8\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21]/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>C[CH2:20][O:10]/C(=C(/C)\C(=O)OCC)/[O-:21].OS(=O)(=O)O.[Na+] 10=20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:21][CH:20](C)O/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>[H-:21].CCOC(=O)/C(=C/1\[O:10][CH:20](O1)C)/C.OS(=O)(=O)O.[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '8\tsigma\t24\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)O/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>[H-:21].CCOC(=O)/C(=C/1\[O:10][CH:20](O1)C)/C.OS(=O)(=O)O.[Na+] 10=20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $C[CH2:23][O:22]/[C:21](=[C:20](\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>C[CH2-:23].CCOC(=O)[C:20]1([C:21](=[O:22])[O:10]1)C.OS(=O)(=O)O.[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=C > σ^*_O-C C[CH2:23][O:22]/[C:21](=[C:20](\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>C[CH2-:23].CCOC(=O)[C:20]1([C:21](=[O:22])[O:10]1)C.OS(=O)(=O)O.[Na+] 10=20;20,21=21,22;22,23=23
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $CCO/[C:21](=[C:20](\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>CCO[C-:21]1[C:20]([O:10]1)(C)C(=O)OCC.OS(=O)(=O)O.[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_C=C CCO/[C:21](=[C:20](\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>CCO[C-:21]1[C:20]([O:10]1)(C)C(=O)OCC.OS(=O)(=O)O.[Na+] 10=20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $CCO/[C:23](=[C:22](\C)/[C:21](=[O:20])OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>CCO[C-:23]1[C:22](=[C:21]([O:20][O:10]1)OCC)C.OS(=O)(=O)O.[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '14\tpi\t13\t2; 11\tpi\t10\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > π^*_O=C > π^*_C=C CCO/[C:23](=[C:22](\C)/[C:21](=[O:20])OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>CCO[C-:23]1[C:22](=[C:21]([O:20][O:10]1)OCC)C.OS(=O)(=O)O.[Na+] 10=20;20,21=21,22;22,23=23
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $CCO/C(=[C:20](\C)/[C:21](=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>CCO[C-:21]=O.CCOC1=[C:20]([O:10]1)C.OS(=O)(=O)O.[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '11\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C CCO/C(=[C:20](\C)/[C:21](=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>CCO[C-:21]=O.CCOC1=[C:20]([O:10]1)C.OS(=O)(=O)O.[Na+] 10=20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $CCO/C(=[C:21](\[CH3:20])/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>CCO/C(=[C-:21]\C(=O)OCC)/[O:10][CH3:20].OS(=O)(=O)O.[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_C-C CCO/C(=[C:21](\[CH3:20])/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>CCO/C(=[C-:21]\C(=O)OCC)/[O:10][CH3:20].OS(=O)(=O)O.[Na+] 10=20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $CCO/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+:20]>>CCO/C(=C(\C)/C(=O)OCC)/[O:10][Na:20].OS(=O)(=O)O$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsp3\tNone\t2', '18\ts\tNone\t0')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > p_Na CCO/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+:20]>>CCO/C(=C(\C)/C(=O)OCC)/[O:10][Na:20].OS(=O)(=O)O 10=20
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.[CH3:11][CH2:10]O/C(=C(\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][CH2:10]O/C(=C(\C)/C(=O)OCC)/[O-].[CH3+:11].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('8\tsigma\t7\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.[CH3:11][CH2:10]O/C(=C(\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][CH2:10]O/C(=C(\C)/C(=O)OCC)/[O-].[CH3+:11].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.C[CH2:13][O:12]/[C:11](=[C:10](\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][C:10](C)([C:11](=[O:12])[O-])C(=O)OCC.C[CH2+:13].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('11\tpi\t10\t2; 9\tsigma\t8\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_O-C > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.C[CH2:13][O:12]/[C:11](=[C:10](\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][C:10](C)([C:11](=[O:12])[O-])C(=O)OCC.C[CH2+:13].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/[C:10](=[C:11](\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][C:10]([C+:11](C)C(=O)OCC)([O-])OCC.OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('10\tpi\t11\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:10](=[C:11](\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][C:10]([C+:11](C)C(=O)OCC)([O-])OCC.OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][C:10](C)(C(=O)OCC)[C+:11]([O-])OCC.OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('11\tpi\t10\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][C:10](C)(C(=O)OCC)[C+:11]([O-])OCC.OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=[C:12](\[CH3:13])/[C:11](=[O:10])OCC)/[O-].[Na+]>>[H:20][O:10][C:11](=[C:12]=C([O-])OCC)OCC.[CH3+:13].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('14\tpi\t13\t2; 11\tsigma\t12\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=[C:12](\[CH3:13])/[C:11](=[O:10])OCC)/[O-].[Na+]>>[H:20][O:10][C:11](=[C:12]=C([O-])OCC)OCC.[CH3+:13].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:13][CH2:12]/[C:11](=[C:10](/[O-])\OCC)/C(=O)OCC.[H:20][O:21]S(=O)(=O)O.[Na+]>>[H+:13].[H:20][C:10]([C:11](=[CH2:12])C(=O)OCC)([O-])OCC.OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('10\tpi\t11\t2; 12\tsigma\t26\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_C-H > π_C=C > σ^*_H-O [H:13][CH2:12]/[C:11](=[C:10](/[O-])\OCC)/C(=O)OCC.[H:20][O:21]S(=O)(=O)O.[Na+]>>[H+:13].[H:20][C:10]([C:11](=[CH2:12])C(=O)OCC)([O-])OCC.OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/[C:10](=[C:11](\C)/[C:12](=O)[O:13]CC)/[O-].[Na+]>>[H:20][C:10]([C:11](=[C:12]=O)C)([O-])OCC.CC[O+:13].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('10\tpi\t11\t2; 13\tsigma\t15\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_C-O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:10](=[C:11](\C)/[C:12](=O)[O:13]CC)/[O-].[Na+]>>[H:20][C:10]([C:11](=[C:12]=O)C)([O-])OCC.CC[O+:13].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;12,13=11,12;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/[C:11](=[O:10])OCC)/[O-].[Na+]>>[H:20][O:10][C+:11](/C(=C(\[O-])/OCC)/C)OCC.OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('14\tpi\t13\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/[C:11](=[O:10])OCC)/[O-].[Na+]>>[H:20][O:10][C+:11](/C(=C(\[O-])/OCC)/C)OCC.OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)[O:10][CH2:11]C)/[O-].[Na+]>>[H:20][O:10]C(=O)/C(=C(\[O-])/OCC)/C.C[CH2+:11].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('15\tsigma\t16\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)[O:10][CH2:11]C)/[O-].[Na+]>>[H:20][O:10]C(=O)/C(=C(\[O-])/OCC)/C.C[CH2+:11].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)[O:10]CC)/[O-].[Na+]>>[H:20][O+:10](CC)C(=O)/C(=C(\[O-])/OCC)/C.OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('15\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)[O:10]CC)/[O-].[Na+]>>[H:20][O+:10](CC)C(=O)/C(=C(\[O-])/OCC)/C.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)[O:11][CH2:10]C)/[O-].[Na+]>>[H:20][CH2:10]C.CCO/C(=C(\C)/C(=O)[O+:11])/[O-].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('16\tsigma\t15\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)[O:11][CH2:10]C)/[O-].[Na+]>>[H:20][CH2:10]C.CCO/C(=C(\C)/C(=O)[O+:11])/[O-].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O-:10].CCO/[C+:11]=C(/C)\C(=O)OCC.OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('1\tsigma\t10\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O-:10].CCO/[C+:11]=C(/C)\C(=O)OCC.OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)[O:11][H:10].CCO/C(=C(\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][H:10].CCO/C(=C(\C)/C(=O)OCC)/[O-].[O-:21]S(=O)(=O)[O+:11].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('19\tsigma\t6\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][O:21]S(=O)(=O)[O:11][H:10].CCO/C(=C(\C)/C(=O)OCC)/[O-].[Na+]>>[H:20][H:10].CCO/C(=C(\C)/C(=O)OCC)/[O-].[O-:21]S(=O)(=O)[O+:11].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+]$ $[H:10][CH:11](C)OC(=O)/C(=C(\[O-])/OCC)/C.[H:20][O:21]S(=O)(=O)O.[Na+]>>[H:10][H:20].CCO/C(=C(\C)/C(=O)O[CH+:11]C)/[O-].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('29\tsigma\t16\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)OC(=O)/C(=C(\[O-])/OCC)/C.[H:20][O:21]S(=O)(=O)O.[Na+]>>[H:10][H:20].CCO/C(=C(\C)/C(=O)O[CH+:11]C)/[O-].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
140

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)O.OS(=O)(=O)[O-:21].[Na+]$ $[H:11][O:10]S(=O)(=O)O.[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-].[Na+]>>[H+:11].[H:20][O:10]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:10003][O:10020][S:10002](=[O:10004])(=[O:10005])[O:10006][H:10019].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('10020\tsigma\t10003\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)O.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O:10]S(=O)(=O)O.[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-].[Na+]>>[H+:11].[H:20][O:10]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;20,21=21
142

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)O.OS(=O)(=O)[O-:21].[Na+]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-].[OH:12][S:11](=[O:10])(=O)O.[Na+]>>[H:20][O:10][S:11](=[OH+:12])(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-].OS(=O)(=O)[O-:21].[Na+]$
[H:26][C:12]([H:27])([H:28])/[C:11](=[C:10](/[O-:1])\[O:9][C:8]([H:24])([H:25])[C:7]([H:21])([H:22])[H:23])/[C:13](=[O:14])[O:15][C:16]([H:29])([H:30])[C:17]([H:31])([H:32])[H:33].[H:10003][O:10020][S:10002](=[O:10004])(=[O:10005])[O:10006][H:10019].[H:3][O:20][S:2](=[O:4])(=[O:5])[O:6][H:19].[Na+:18]
('1\tsp3\tNone\t2', '3\tsigma\t20\t2') ('10004\tpi\t10002\t2; 10020\tsp3\tNone\t2', '3\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-:10].OS(=O)(=O)O.[Na+]>>[H:20][O:10]/C(=C(/C)\C(=O)OCC)/OCC.OS(=O)(=O)O.OS(=O)(=O)[O-:21].[Na+] 10=20;20,21=21
n_O > π_O=S > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-].[OH:12][S:11](=[O:10])(=O)O.[Na+]>>[H:20][O:10][S:11](=[OH+:12])(=O)O.CCO/C(=C(\C)/C(=O)OCC)/[O-].OS(=O)(=O)[O-:21].[Na+] 10,11=10,20;12=11;20,21=21
142

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:21][O:20]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H-:21].CCO[C:11](=[OH+:12])[C:10](C)(C(=O)OCC)[O:20]S(=O)(=O)O$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_O-H [H:21][O:20]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H-:21].CCO[C:11](=[OH+:12])[C:10](C)(C(=O)OCC)[O:20]S(=O)(=O)O 10,11=10,20;12=11;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].[OH:21][S:20](=O)(=O)O>>CCO[C:11](=[OH+:12])[C:10](C)(C(=O)OCC)[S:20](=O)(=O)O.[OH-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '3\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_S-O CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].[OH:21][S:20](=O)(=O)O>>CCO[C:11](=[OH+:12])[C:10](C)(C(=O)OCC)[S:20](=O)(=O)O.[OH-:21] 10,11=10,20;12=11;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:23][CH2:22][CH:21]([H:20])OC(=O)/[C:10](=[C:11](\[OH:12])/OCC)/C.OS(=O)(=O)O>>[H-:23].[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)O[CH:21]=[CH2:22].OS(=O)(=O)O$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '23\tsigma\t9\t2; 8\tsigma\t20\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])OC(=O)/[C:10](=[C:11](\[OH:12])/OCC)/C.OS(=O)(=O)O>>[H-:23].[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)O[CH:21]=[CH2:22].OS(=O)(=O)O 10,11=10,20;12=11;20,21=21,22;22,23=23
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][CH:21](C)[O:22][C:23](=O)/[C:10](=[C:11](\[OH:12])/OCC)/C.OS(=O)(=O)O>>[H:20][C:10](C)([C-:23]=O)[C:11](=[OH+:12])OCC.C[CH:21]=[O:22].OS(=O)(=O)O$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '23\tsigma\t9\t2; 12\tsigma\t13\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)/[C:10](=[C:11](\[OH:12])/OCC)/C.OS(=O)(=O)O>>[H:20][C:10](C)([C-:23]=O)[C:11](=[OH+:12])OCC.C[CH:21]=[O:22].OS(=O)(=O)O 10,11=10,20;12=11;20,21=21,22;22,23=23
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $C[CH2:20][O:21]/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>C[CH2:20][C:10](C)([C:11](=[OH+:12])[O-:21])C(=O)OCC.OS(=O)(=O)O$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O C[CH2:20][O:21]/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>C[CH2:20][C:10](C)([C:11](=[OH+:12])[O-:21])C(=O)OCC.OS(=O)(=O)O 10,11=10,20;12=11;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][CH2:21][CH:22]([H:23])O/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>[H-:23].[H:20][C:10](C)([C:11](=[OH+:12])O[CH:22]=[CH2:21])C(=O)OCC.OS(=O)(=O)O$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '28\tsigma\t17\t2; 16\tsigma\t26\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])O/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>[H-:23].[H:20][C:10](C)([C:11](=[OH+:12])O[CH:22]=[CH2:21])C(=O)OCC.OS(=O)(=O)O 10,11=10,20;12=11;20,21=21,22;22,23=23
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[CH3:20][CH2:21]O/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>CCOC(=O)[C:10](C)([CH3:20])[C:11](=[OH+:12])O[CH2-:21].OS(=O)(=O)O$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '17\tsigma\t16\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C [CH3:20][CH2:21]O/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>CCOC(=O)[C:10](C)([CH3:20])[C:11](=[OH+:12])O[CH2-:21].OS(=O)(=O)O 10,11=10,20;12=11;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][CH:21](C)O/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>[H:20][C:10](C)([C:11](=[OH+:12])O[CH-:21]C)C(=O)OCC.OS(=O)(=O)O$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '26\tsigma\t16\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-C [H:20][CH:21](C)O/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>[H:20][C:10](C)([C:11](=[OH+:12])O[CH-:21]C)C(=O)OCC.OS(=O)(=O)O 10,11=10,20;12=11;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][O:21][S:11](=O)(=O)[OH:10].CCO/C(=C(\C)/C(=O)OCC)/O>>[H:20][OH:10].CCO/C(=C(\C)/C(=O)OCC)/O.[O-:21][S+:11](=O)=O$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('7\tsigma\t3\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
σ_O-S > σ^*_H-O [H:20][O:21][S:11](=O)(=O)[OH:10].CCO/C(=C(\C)/C(=O)OCC)/O>>[H:20][OH:10].CCO/C(=C(\C)/C(=O)OCC)/O.[O-:21][S+:11](=O)=O 10,11=10,20;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/[C:10](=O)[O:11]CC)/O>>[H:20][C:10](=O)/C(=C(\O)/OCC)/C.CC[O+:11].OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('13\tsigma\t12\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/[C:10](=O)[O:11]CC)/O>>[H:20][C:10](=O)/C(=C(\O)/OCC)/C.CC[O+:11].OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][O:21]S(=O)(=O)O.CCO/[C:10](=[C:11](\C)/[C:12](=O)[O:13]CC)/O>>[H:20][C:10]([C:11](=[C:12]=O)C)(O)OCC.CC[O+:13].OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('2\tpi\t1\t2; 13\tsigma\t12\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:10](=[C:11](\C)/[C:12](=O)[O:13]CC)/O>>[H:20][C:10]([C:11](=[C:12]=O)C)(O)OCC.CC[O+:13].OS(=O)(=O)[O-:21] 10,11=10,20;12,13=11,12;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/[C:10](=[O:11])OCC)/O>>[H:20][C:10](/C(=C(\O)/OCC)/C)([O+:11])OCC.OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('13\tpi\t14\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/[C:10](=[O:11])OCC)/O>>[H:20][C:10](/C(=C(\O)/OCC)/C)([O+:11])OCC.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=[C:10](\C)/[C:11](=O)OCC)/O>>[H:20]/[C:10](=C(\O)/OCC)/C.CCO[C+:11]=O.OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tsigma\t13\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=[C:10](\C)/[C:11](=O)OCC)/O>>[H:20]/[C:10](=C(\O)/OCC)/C.CCO[C+:11]=O.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=[C:10](\[CH3:11])/C(=O)OCC)/O>>[H:20]/[C:10](=C(\O)/OCC)/C(=O)OCC.[CH3+:11].OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tsigma\t18\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
σ_C-C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=[C:10](\[CH3:11])/C(=O)OCC)/O>>[H:20]/[C:10](=C(\O)/OCC)/C(=O)OCC.[CH3+:11].OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:20][O:21]S(=O)(=O)O.CCO/[C:10](=[C:11](\C)/C(=O)OCC)/O>>[H:20][C:10]([C+:11](C)C(=O)OCC)(O)OCC.OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('2\tpi\t1\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:10](=[C:11](\C)/C(=O)OCC)/O>>[H:20][C:10]([C+:11](C)C(=O)OCC)(O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:10][CH2:11]COC(=O)/C(=C(\O)/OCC)/C.[H:20][O:21]S(=O)(=O)O>>[H:10][H:20].CCO/C(=C(\C)/C(=O)OC[CH2+:11])/O.OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('20\tsigma\t8\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]COC(=O)/C(=C(\O)/OCC)/C.[H:20][O:21]S(=O)(=O)O>>[H:10][H:20].CCO/C(=C(\C)/C(=O)OC[CH2+:11])/O.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21]$ $[H:10][CH:11](C)O/C(=C(\C)/C(=O)OCC)/O.[H:20][O:21]S(=O)(=O)O>>[H:10][H:20].CCOC(=O)/C(=C(\O)/O[CH+:11]C)/C.OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('26\tsigma\t16\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)O/C(=C(\C)/C(=O)OCC)/O.[H:20][O:21]S(=O)(=O)O>>[H:10][H:20].CCOC(=O)/C(=C(\O)/O[CH+:11]C)/C.OS(=O)(=O)[O-:21] 10,11=10,20;20,21=21
143

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.CCO/C(=C(\C)/C(=O)OCC)/O.OS(=O)(=O)[O-:21]$ $CCO/C(=[C:20](\C)/[C:21](=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>CCO[C-:21]=O.CCO/C(=[C:20](\C)/[C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC)/O.OS(=O)(=O)O$
[H:10031][C:10018]([H:10032])([H:10033])/[C:10001](=[C:10002](/[O:10004][H:10025])\[O:10015][C:10016]([H:10026])([H:10027])[C:10017]([H:10028])([H:10029])[H:10030])/[C:10013](=[O:10014])[O:10012][C:10009]([H:10023])([H:10024])[C:10008]([H:10020])([H:10021])[H:10022].[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10001\tsigma\t10013\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.CCO/C(=C(\C)/C(=O)OCC)/O.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-C CCO/C(=[C:20](\C)/[C:21](=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>CCO[C-:21]=O.CCO/C(=[C:20](\C)/[C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC)/O.OS(=O)(=O)O 10,11=10,20;12=11;20,21=21
144

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.CCO/C(=C(\C)/C(=O)OCC)/O.OS(=O)(=O)[O-:21]$ $CC[O:21]/[C:20](=C(\C)/C(=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>CC[O-:21].CCOC(=O)/C(=[C:20](/[C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC)\O)/C.OS(=O)(=O)O$
[H:10031][C:10018]([H:10032])([H:10033])/[C:10001](=[C:10002](/[O:10004][H:10025])\[O:10015][C:10016]([H:10026])([H:10027])[C:10017]([H:10028])([H:10029])[H:10030])/[C:10013](=[O:10014])[O:10012][C:10009]([H:10023])([H:10024])[C:10008]([H:10020])([H:10021])[H:10022].[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10002\tsigma\t10015\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.CCO/C(=C(\C)/C(=O)OCC)/O.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_C-O CC[O:21]/[C:20](=C(\C)/C(=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>CC[O-:21].CCOC(=O)/C(=[C:20](/[C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC)\O)/C.OS(=O)(=O)O 10,11=10,20;12=11;20,21=21
144

$[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.CCO/C(=C(\C)/C(=O)OCC)/O.OS(=O)(=O)[O-:21]$ $[H:20][O:21]/[C:22](=C(/C)\C(=O)OCC)/[O:23]CC.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.CC[O-:23].CCOC(=O)C(=[C:22]=[O:21])C.OS(=O)(=O)O$
[H:10031][C:10018]([H:10032])([H:10033])/[C:10001](=[C:10002](/[O:10004][H:10025])\[O:10015][C:10016]([H:10026])([H:10027])[C:10017]([H:10028])([H:10029])[H:10030])/[C:10013](=[O:10014])[O:10012][C:10009]([H:10023])([H:10024])[C:10008]([H:10020])([H:10021])[H:10022].[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10025\tsigma\t10004\t2; 10002\tsigma\t10015\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12]>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.CCO/C(=C(\C)/C(=O)OCC)/O.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > π_C=C > σ^*_H-O > σ^*_C-O [H:20][O:21]/[C:22](=C(/C)\C(=O)OCC)/[O:23]CC.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.CC[O-:23].CCOC(=O)C(=[C:22]=[O:21])C.OS(=O)(=O)O 10,11=10,20;12=11;20,21=21,22;22,23=23
144

$[H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)O.OS(=O)(=O)[O-:21]$ $[H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.[OH:10]S(=O)(=O)O>>[H:20][OH+:10]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.OS(=O)(=O)[O-:21]$
[H:31][C:18]([H:32])([H:33])/[C:1](=[C:2](/[O:4][H:25])\[O:15][C:16]([H:26])([H:27])[C:17]([H:28])([H:29])[H:30])/[C:13](=[O:14])[O:12][C:9]([H:23])([H:24])[C:8]([H:20])([H:21])[H:22].[H:10010][O:10011][S:10003](=[O:10005])(=[O:10006])[O:10007][H:10019].[H:10][O:11][S:3](=[O:5])(=[O:6])[O:7][H:19]
('1\tpi\t2\t2; 4\tsp3\tNone\t2', '10\tsigma\t11\t2') ('10011\tsp3\tNone\t2', '10\tsigma\t11\t2')
n_O > π_C=C > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/[C:11](=[C:10](\C)/C(=O)OCC)/[OH:12].OS(=O)(=O)O>>[H:20][C:10](C)([C:11](=[OH+:12])OCC)C(=O)OCC.OS(=O)(=O)O.OS(=O)(=O)[O-:21] 10,11=10,20;12=11;20,21=21
n_O > σ^*_H-O [H:20][O:21]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.[OH:10]S(=O)(=O)O>>[H:20][OH+:10]S(=O)(=O)O.CCO/C(=C(\C)/C(=O)OCC)/O.OS(=O)(=O)[O-:21] 10=20;20,21=21
145

[H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC

[H:20][C@:21](C)([C:22](=[OH+:23])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C:22](=[C@:21](C)C(=O)OCC)[OH:23]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 4\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[OH+:23])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C:22](=[C@:21](C)C(=O)OCC)[OH:23] 10=20;20,21=21,22;22,23=23
146

CCO[C:20](=[OH+])[C@H:21](C)C(=O)OCC.[OH2:10]>>CCOC(=O)[C@@H-:21]C.CCO[C:20](=[OH+])[OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCO[C:20](=[OH+])[C@H:21](C)C(=O)OCC.[OH2:10]>>CCOC(=O)[C@@H-:21]C.CCO[C:20](=[OH+])[OH2+:10] 10=20;20,21=21
146

[H:20][O+:21]=[C:22]([C@H:23](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C:22]#[O+:21].CCOC(=O)[C@@H-:23]C

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O+:21]=[C:22]([C@H:23](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C:22]#[O+:21].CCOC(=O)[C@@H-:23]C 10=20;20,21=21,22;22,23=23
146

CCO[C:21](=[OH+])[C@H:20](C)C(=O)OCC.[OH2:10]>>CCO[C-:21]=[OH+].CCOC(=O)[C@@H:20](C)[OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCO[C:21](=[OH+])[C@H:20](C)C(=O)OCC.[OH2:10]>>CCO[C-:21]=[OH+].CCOC(=O)[C@@H:20](C)[OH2+:10] 10=20;20,21=21
146

[H:20][CH2:21][C@@H:22]([C:23](=[OH+])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=[OH+].CCOC(=O)[C@H:22]=[CH2:21]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([C:23](=[OH+])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=[OH+].CCOC(=O)[C@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
146

[H:20][CH2:21][C@@H:22](C(=[OH+])OCC)[C:23](=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=O.CCOC(=[OH+])[C@H:22]=[CH2:21]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22](C(=[OH+])OCC)[C:23](=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=O.CCOC(=[OH+])[C@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
146

[H:20][C@:21](C)(C(=[OH+])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@-:21](C)C(=O)OCC

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(C(=[OH+])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@-:21](C)C(=O)OCC 10=20;20,21=21
146

[H:21][CH2:20]COC(=O)[C@@H](C)C(=[OH+])OCC.[OH2:10]>>[H-:21].CCOC(=[OH+])[C@H](C)C(=O)OC[CH2:20][OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]COC(=O)[C@@H](C)C(=[OH+])OCC.[OH2:10]>>[H-:21].CCOC(=[OH+])[C@H](C)C(=O)OC[CH2:20][OH2+:10] 10=20;20,21=21
146

C[CH2:21][O:20]C(=[OH+])[C@H](C)C(=O)OCC.[OH2:10]>>C[CH2-:21].CCOC(=O)[C@@H](C)C(=[OH+])[O:20][OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20]C(=[OH+])[C@H](C)C(=O)OCC.[OH2:10]>>C[CH2-:21].CCOC(=O)[C@@H](C)C(=[OH+])[O:20][OH2+:10] 10=20;20,21=21
146

[H:20][CH2:21][C@@H](C(=[OH+])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@H]([CH2-:21])C(=O)OCC

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H](C(=[OH+])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@H]([CH2-:21])C(=O)OCC 10=20;20,21=21
146

[H:20][CH:21](C)OC(=O)[C@@H](C)C(=[OH+])OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@H](C)C(=O)O[CH-:21]C

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)[C@@H](C)C(=[OH+])OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@H](C)C(=O)O[CH-:21]C 10=20;20,21=21
146

[H:20][O+:21]=[C:11]([C@H:10](C)C(=O)OCC)OCC.O>>[H][C@@:10]([H:20])(C)C(=O)OCC.CCO[C+:11]=[O:21].O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=[C:11]([C@H:10](C)C(=O)OCC)OCC.O>>[H][C@@:10]([H:20])(C)C(=O)OCC.CCO[C+:11]=[O:21].O 10,11=10,20;20,21=21
146

[H:11][C@@:10](C)(C(=O)OCC)C(=[O+:21][H:20])OCC.O>>[H+:11].[H:20][C@@:10](C)(C(=O)OCC)C(=[O:21])OCC.O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][C@@:10](C)(C(=O)OCC)C(=[O+:21][H:20])OCC.O>>[H+:11].[H:20][C@@:10](C)(C(=O)OCC)C(=[O:21])OCC.O 10,11=10,20;20,21=21
146

[H:13][C@@:12](C)([C:11](=[O:10])OCC)C(=[O+:21][H:20])OCC.O>>[H+:13].[H:20][O:10][C:11](=[C@@:12](C)C(=[O:21])OCC)OCC.O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@@:12](C)([C:11](=[O:10])OCC)C(=[O+:21][H:20])OCC.O>>[H+:13].[H:20][O:10][C:11](=[C@@:12](C)C(=[O:21])OCC)OCC.O 10,11=10,20;12,13=11,12;20,21=21
146

[H:20][O+:21]=C([C@H:12]([CH3:13])[C:11](=[O:10])OCC)OCC.O>>[H:20][O:10][C:11](=[C@@H:12]C(=[O:21])OCC)OCC.[CH3+:13].O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O+:21]=C([C@H:12]([CH3:13])[C:11](=[O:10])OCC)OCC.O>>[H:20][O:10][C:11](=[C@@H:12]C(=[O:21])OCC)OCC.[CH3+:13].O 10,11=10,20;12,13=11,12;20,21=21
146

[H:20][O+:21]=C([C@H:11]([CH3:10])C(=O)OCC)OCC.O>>[H:20][CH3:10].CCOC(=O)[C@@H+:11]C(=[O:21])OCC.O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=C([C@H:11]([CH3:10])C(=O)OCC)OCC.O>>[H:20][CH3:10].CCOC(=O)[C@@H+:11]C(=[O:21])OCC.O 10,11=10,20;20,21=21
146

[H:20][O+:21]=C([C@H](C)C(=[O:10])OCC)OCC.O>>[H:20][O+:10]=C([C@@H](C)C(=[O:21])OCC)OCC.O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=[O:10])OCC)OCC.O>>[H:20][O+:10]=C([C@@H](C)C(=[O:21])OCC)OCC.O 10=20;20,21=21
146

[H:20][O+:21]=C([C@H](C)C(=O)[O:10][CH2:11]C)OCC.O>>[H:20][O:10]C(=O)[C@@H](C)C(=[O:21])OCC.C[CH2+:11].O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)[O:10][CH2:11]C)OCC.O>>[H:20][O:10]C(=O)[C@@H](C)C(=[O:21])OCC.C[CH2+:11].O 10,11=10,20;20,21=21
146

[H:20][O+:21]=C([C@H](C)C(=O)O[CH2:10][CH3:11])OCC.O>>[H:20][CH2:10]OC(=O)[C@@H](C)C(=[O:21])OCC.[CH3+:11].O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)O[CH2:10][CH3:11])OCC.O>>[H:20][CH2:10]OC(=O)[C@@H](C)C(=[O:21])OCC.[CH3+:11].O 10,11=10,20;20,21=21
146

[H:10][CH2:11][C@H](C(=O)OCC)C(=[O+:21][H:20])OCC.O>>[H:20][H:10].CCOC(=O)[C@@H]([CH2+:11])C(=[O:21])OCC.O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@H](C(=O)OCC)C(=[O+:21][H:20])OCC.O>>[H:20][H:10].CCOC(=O)[C@@H]([CH2+:11])C(=[O:21])OCC.O 10,11=10,20;20,21=21
146

[H:10][OH:11].[H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC>>[H:20][H:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC.[OH+:11]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('29\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC>>[H:20][H:10].CCOC(=O)[C@@H](C)C(=[O:21])OCC.[OH+:11] 10,11=10,20;20,21=21
146

[H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.CCOC(=[OH+])[C@H](C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@H](C)C(=O)OCC.CCOC(=O)[C@@H](C)C(=[O:21])OCC

[H:11][O+:10]=C([C@H](C)C(=O)OCC)OCC.[H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.O>>[H+:11].[H:20][O+:10]=C([C@H](C)C(=O)OCC)OCC.CCOC(=O)[C@@H](C)C(=[O:21])OCC.O

[H:10021][C:10012]([H:10022])([H:10023])[C:10011]([H:10019])([H:10020])[O:10010][C:10008](=[O:10009])[C@:10005]([H:10006])([C:10004](=[O+:10001][H:10002])[O:10013][C:10014]([H:10024])([H:10025])[C:10015]([H:10026])([H:10027])[H:10028])[C:10007]([H:10016])([H:10017])[H:10018].[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.CCOC(=[OH+])[C@H](C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@H](C)C(=O)OCC.CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O+:10]=C([C@H](C)C(=O)OCC)OCC.[H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.O>>[H+:11].[H:20][O+:10]=C([C@H](C)C(=O)OCC)OCC.CCOC(=O)[C@@H](C)C(=[O:21])OCC.O 10,11=10,20;20,21=21
148

[H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.CCOC(=[OH+:10])[C@H](C)C(=O)OCC.O>>[H:20][OH+2:10]=C([C@H](C)C(=O)OCC)OCC.CCOC(=O)[C@@H](C)C(=[O:21])OCC.O

[H:10021][C:10012]([H:10022])([H:10023])[C:10011]([H:10019])([H:10020])[O:10010][C:10008](=[O:10009])[C@:10005]([H:10006])([C:10004](=[O+:10001][H:10002])[O:10013][C:10014]([H:10024])([H:10025])[C:10015]([H:10026])([H:10027])[H:10028])[C:10007]([H:10016])([H:10017])[H:10018].[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.CCOC(=[OH+])[C@H](C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@H](C)C(=O)OCC.CCOC(=O)[C@@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)OCC.CCOC(=[OH+:10])[C@H](C)C(=O)OCC.O>>[H:20][OH+2:10]=C([C@H](C)C(=O)OCC)OCC.CCOC(=O)[C@@H](C)C(=[O:21])OCC.O 10=20;20,21=21
148

CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-]

[H:23][CH2:22][CH:21]([H:20])OC(=O)C(C)C(=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:23].[H:20][OH2+:10].CCOC(=[OH+])C(C)C(=O)O[CH:21]=[CH2:22].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '22\tsigma\t4\t2; 3\tsigma\t19\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])OC(=O)C(C)C(=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:23].[H:20][OH2+:10].CCOC(=[OH+])C(C)C(=O)O[CH:21]=[CH2:22].OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
149

CCOC(=[OH+])C(C)C(=O)[O:20][CH2:21]C.[OH2:10].OS(=O)(=O)[O-]>>C[CH2-:21].CCOC(=[OH+])C(C)C(=O)[O:20][OH2+:10].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_O-C CCOC(=[OH+])C(C)C(=O)[O:20][CH2:21]C.[OH2:10].OS(=O)(=O)[O-]>>C[CH2-:21].CCOC(=[OH+])C(C)C(=O)[O:20][OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
149

CCOC(=[OH+])C(C)[C:20](=O)[O:21]CC.[OH2:10].OS(=O)(=O)[O-]>>CC[O-:21].CCOC(=[OH+])C(C)[C:20](=O)[OH2+:10].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_C-O CCOC(=[OH+])C(C)[C:20](=O)[O:21]CC.[OH2:10].OS(=O)(=O)[O-]>>CC[O-:21].CCOC(=[OH+])C(C)[C:20](=O)[OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
149

[H:20][C:21](C)(C(=[OH+])OCC)[C:22](=O)[O:23]CC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CC[O-:23].CCOC(=[OH+])[C:21](=[C:22]=O)C.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '24\tsigma\t9\t2; 6\tsigma\t5\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C:21](C)(C(=[OH+])OCC)[C:22](=O)[O:23]CC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CC[O-:23].CCOC(=[OH+])[C:21](=[C:22]=O)C.OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
149

CCOC(=[OH+])C(C)[C:20](=[O:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=[OH+])C(C)[C:20]([OH2+:10])([O-:21])OCC.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '6\tpi\t8\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_C=O CCOC(=[OH+])C(C)[C:20](=[O:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=[OH+])C(C)[C:20]([OH2+:10])([O-:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
149

[H:20][C:21](C)(C(=[OH+])OCC)[C:22](=[O:23])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCO[C:22](=[C:21](C)C(=[OH+])OCC)[O-:23].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '24\tsigma\t9\t2; 6\tpi\t8\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C:21](C)(C(=[OH+])OCC)[C:22](=[O:23])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCO[C:22](=[C:21](C)C(=[OH+])OCC)[O-:23].OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
149

CCOC(=[OH+])[CH:20]([CH3:21])C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>[CH3-:21].CCOC(=[OH+])[CH:20](C(=O)OCC)[OH2+:10].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '9\tsigma\t10\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=[OH+])[CH:20]([CH3:21])C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>[CH3-:21].CCOC(=[OH+])[CH:20](C(=O)OCC)[OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
149

CCO[C:23](=[OH+])[CH:22](C)[C:21](=[O:20])OCC.[OH2:10].OS(=O)(=O)[O-]>>CCO[C-:23]=[OH+].CCO[C:21](=[CH:22]C)[O:20][OH2+:10].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '8\tpi\t6\t2; 9\tsigma\t1\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C:23](=[OH+])[CH:22](C)[C:21](=[O:20])OCC.[OH2:10].OS(=O)(=O)[O-]>>CCO[C-:23]=[OH+].CCO[C:21](=[CH:22]C)[O:20][OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
149

[H:20][CH2:21][C:22]([H:23])(C(=[OH+])OCC)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:23].[H:20][OH2+:10].CCOC(=[OH+])[C:22](=[CH2:21])C(=O)OCC.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '25\tsigma\t10\t2; 9\tsigma\t24\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C:22]([H:23])(C(=[OH+])OCC)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:23].[H:20][OH2+:10].CCOC(=[OH+])[C:22](=[CH2:21])C(=O)OCC.OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
149

CCO[C:21](=[OH+:20])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCO[C-:21](C(C)C(=O)OCC)[OH+:20][OH2+:10].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_O=C CCO[C:21](=[OH+:20])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCO[C-:21](C(C)C(=O)OCC)[OH+:20][OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
149

CC[O:20][C:21](=[OH+])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C-:21]=[OH+].CC[O:20][OH2+:10].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '11\tsigma\t1\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C:21](=[OH+])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C-:21]=[OH+].CC[O:20][OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
149

[H:20][CH2:21][CH2:22][O:23]C(=[OH+])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCOC(=O)C(C)C(=[OH+])[O-:23].[CH2:22]=[CH2:21].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '31\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=[OH+])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCOC(=O)C(C)C(=[OH+])[O-:23].[CH2:22]=[CH2:21].OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
149

[H:21][CH2:20]COC(=[OH+])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:21].CCOC(=O)C(C)C(=[OH+])OC[CH2:20][OH2+:10].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '13\tsigma\t31\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]COC(=[OH+])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:21].CCOC(=O)C(C)C(=[OH+])OC[CH2:20][OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
149

CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].[OH:20][S:21](=O)(=O)[O-]>>CCOC(=[OH+])C(C)C(=O)OCC.[OH2+:10][OH:20].[O-][S-:21](=O)=O

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_O-S CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].[OH:20][S:21](=O)(=O)[O-]>>CCOC(=[OH+])C(C)C(=O)OCC.[OH2+:10][OH:20].[O-][S-:21](=O)=O 10=20;20,21=21
149

[H:21][O:20]S(=O)(=O)[O-].CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10]>>[H-:21].CCOC(=[OH+])C(C)C(=O)OCC.[OH2+:10][O:20]S(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '14\tsigma\t36\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]S(=O)(=O)[O-].CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10]>>[H-:21].CCOC(=[OH+])C(C)C(=O)OCC.[OH2+:10][O:20]S(=O)(=O)[O-] 10=20;20,21=21
149

[H:20][O:21][S:22](=[O:23])(=O)[O-].CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])C(C)C(=O)OCC.[O-:23][S:22](=[O:21])(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '36\tsigma\t14\t2; 15\tpi\t16\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-O > π^*_S=O [H:20][O:21][S:22](=[O:23])(=O)[O-].CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])C(C)C(=O)OCC.[O-:23][S:22](=[O:21])(=O)[O-] 10=20;20,21=21,22;22,23=23
149

CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].O[S:21](=[O:20])(=O)[O-]>>CCOC(=[OH+])C(C)C(=O)OCC.[OH2+:10][O:20][S-:21](=O)(O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '16\tpi\t15\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_O=S CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].O[S:21](=[O:20])(=O)[O-]>>CCOC(=[OH+])C(C)C(=O)OCC.[OH2+:10][O:20][S-:21](=O)(O)[O-] 10=20;20,21=21
149

[H:20][CH2:21]COC(=O)C(C)C(=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCOC(=[OH+])C(C)C(=O)OC[CH2-:21].OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '19\tsigma\t3\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)C(C)C(=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCOC(=[OH+])C(C)C(=O)OC[CH2-:21].OS(=O)(=O)[O-] 10=20;20,21=21
149

CCO[C:20](=[OH+:21])C(C)C(=O)O[CH2:11][CH3:10].O.OS(=O)(=O)[O-]>>CCO[C:20]([CH3:10])(C(C)C(=O)O[CH2+:11])[OH:21].O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('3\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-C > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)O[CH2:11][CH3:10].O.OS(=O)(=O)[O-]>>CCO[C:20]([CH3:10])(C(C)C(=O)O[CH2+:11])[OH:21].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
149

[H:11][CH:10](C)OC(=O)C(C)[C:20](=[OH+:21])OCC.O.OS(=O)(=O)[O-]>>[H+:11].CCO[C:20]1(C(C(=O)O[CH:10]1C)C)[OH:21].O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('4\tsigma\t22\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-H > π^*_C=O [H:11][CH:10](C)OC(=O)C(C)[C:20](=[OH+:21])OCC.O.OS(=O)(=O)[O-]>>[H+:11].CCO[C:20]1(C(C(=O)O[CH:10]1C)C)[OH:21].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
149

CCO[C:20](=[OH+:21])C(C)C(=O)[O:10][CH2:11]C.O.OS(=O)(=O)[O-]>>C[CH2+:11].CCO[C:20]1(C(C(=O)[O:10]1)C)[OH:21].O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('5\tsigma\t4\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_O-C > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)[O:10][CH2:11]C.O.OS(=O)(=O)[O-]>>C[CH2+:11].CCO[C:20]1(C(C(=O)[O:10]1)C)[OH:21].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
149

CCO[C:20](=[OH+:21])C(C)[C:11](=[O:10])[O:12]CC.O.OS(=O)(=O)[O-]>>CCO[C:20]1(C([C:11](=[O+:12]CC)[O:10]1)C)[OH:21].O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t6\t2; 5\tsp3\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π_O=C > π^*_C=O CCO[C:20](=[OH+:21])C(C)[C:11](=[O:10])[O:12]CC.O.OS(=O)(=O)[O-]>>CCO[C:20]1(C([C:11](=[O+:12]CC)[O:10]1)C)[OH:21].O.OS(=O)(=O)[O-] 10,11=10,20;12=11;20,21=21
149

CCO[C:20](=[OH+:21])C(C)[C:10](=O)[O:11]CC.O.OS(=O)(=O)[O-]>>CC[O+:11].CCO[C:20]1(C([C:10]1=O)C)[OH:21].O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-O > π^*_C=O CCO[C:20](=[OH+:21])C(C)[C:10](=O)[O:11]CC.O.OS(=O)(=O)[O-]>>CC[O+:11].CCO[C:20]1(C([C:10]1=O)C)[OH:21].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
149

CCO[C:20](=[OH+:21])C(C)C(=[O:10])OCC.O.OS(=O)(=O)[O-]>>CCOC1=[O+:10][C:20](C1C)([OH:21])OCC.O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=[O:10])OCC.O.OS(=O)(=O)[O-]>>CCOC1=[O+:10][C:20](C1C)([OH:21])OCC.O.OS(=O)(=O)[O-] 10=20;20,21=21
149

CCO[C:20](=[OH+:21])[CH:12]([CH3:13])[C:11](=[O:10])OCC.O.OS(=O)(=O)[O-]>>[CH3+:13].CCO[C:11]1=[CH:12][C:20]([O:10]1)([OH:21])OCC.O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('8\tpi\t6\t2; 9\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-C > π_O=C > π^*_C=O CCO[C:20](=[OH+:21])[CH:12]([CH3:13])[C:11](=[O:10])OCC.O.OS(=O)(=O)[O-]>>[CH3+:13].CCO[C:11]1=[CH:12][C:20]([O:10]1)([OH:21])OCC.O.OS(=O)(=O)[O-] 10,11=10,20;12,13=11,12;20,21=21
149

CCO[C:20](=[OH+:21])[CH:11]([CH3:10])C(=O)OCC.O.OS(=O)(=O)[O-]>>CCOC(=O)[CH+:11][C:20]([CH3:10])([OH:21])OCC.O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10\tsigma\t9\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-C > π^*_C=O CCO[C:20](=[OH+:21])[CH:11]([CH3:10])C(=O)OCC.O.OS(=O)(=O)[O-]>>CCOC(=O)[CH+:11][C:20]([CH3:10])([OH:21])OCC.O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
149

C[CH2:10][O:11][C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>C[CH2:10][C:20](C(C)C(=O)OCC)([OH:21])[O+:11].O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('12\tsigma\t11\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-O > π^*_C=O C[CH2:10][O:11][C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>C[CH2:10][C:20](C(C)C(=O)OCC)([OH:21])[O+:11].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
149

[H:11][OH:10].CCO[C:20](=[OH+:21])C(C)C(=O)OCC.OS(=O)(=O)[O-]>>[H+:11].CCOC(=O)C(C)[C:20]([OH:21])([OH:10])OCC.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t34\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_O-H > π^*_C=O [H:11][OH:10].CCO[C:20](=[OH+:21])C(C)C(=O)OCC.OS(=O)(=O)[O-]>>[H+:11].CCOC(=O)C(C)[C:20]([OH:21])([OH:10])OCC.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
149

CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.O[S:10](=[O:11])(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH:21])(OCC)[S:10](=O)(O)([O-])[O+:11].O

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('15\tpi\t16\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
π_S=O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.O[S:10](=[O:11])(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH:21])(OCC)[S:10](=O)(O)([O-])[O+:11].O 10,11=10,20;20,21=21
149

CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.O[S:11](=[O:12])(=[O:10])[O-]>>CCOC(=O)C(C)[C:20]([OH:21])(OCC)[O:10][S:11](#[O+:12])(O)[O-].O

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('17\tpi\t15\t2; 16\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π_O=S > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.O[S:11](=[O:12])(=[O:10])[O-]>>CCOC(=O)C(C)[C:20]([OH:21])(OCC)[O:10][S:11](#[O+:12])(O)[O-].O 10,11=10,20;12=11;20,21=21
149

[H:10][CH2:11]CO[C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>[H:10][C:20](C(C)C(=O)OCC)([OH:21])OC[CH2+:11].O.OS(=O)(=O)[O-]

[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('31\tsigma\t13\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_H-C > π^*_C=O [H:10][CH2:11]CO[C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>[H:10][C:20](C(C)C(=O)OCC)([OH:21])OC[CH2+:11].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
149

CCOC(=[OH+])C(C)C(=O)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=[OH+])C(C)C(=O)OCC.CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-]

CCO[C:10](=[OH+])[CH:11](C)C(=O)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>CCOC(=O)[CH+:11]C.CCOC(=O)C(C)[C:20]([C:10](=[OH+])OCC)([OH:21])OCC.O.OS(=O)(=O)[O-]

[H:10019][C:10003]([H:10020])([H:10021])[C:10004]([H:10022])([H:10023])[O:10005][C:10006](=[O:10008])[C:10009]([H:10024])([C:10001](=[O+:10002][H:10028])[O:10011][C:10012]([H:10029])([H:10030])[C:10013]([H:10031])([H:10032])[H:10033])[C:10010]([H:10025])([H:10026])[H:10027].[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10009\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCOC(=[OH+])C(C)C(=O)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=[OH+])C(C)C(=O)OCC.CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-C > π^*_C=O CCO[C:10](=[OH+])[CH:11](C)C(=O)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>CCOC(=O)[CH+:11]C.CCOC(=O)C(C)[C:20]([C:10](=[OH+])OCC)([OH:21])OCC.O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
151

[H:11][O+:10]=C(C(C)C(=O)OCC)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>[H+:11].CCOC(=O)C(C)C(=[O+:10][C:20](C(C)C(=O)OCC)([OH:21])OCC)OCC.O.OS(=O)(=O)[O-]

[H:10019][C:10003]([H:10020])([H:10021])[C:10004]([H:10022])([H:10023])[O:10005][C:10006](=[O:10008])[C:10009]([H:10024])([C:10001](=[O+:10002][H:10028])[O:10011][C:10012]([H:10029])([H:10030])[C:10013]([H:10031])([H:10032])[H:10033])[C:10010]([H:10025])([H:10026])[H:10027].[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsigma\t10028\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCOC(=[OH+])C(C)C(=O)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=[OH+])C(C)C(=O)OCC.CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_O-H > π^*_C=O [H:11][O+:10]=C(C(C)C(=O)OCC)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>[H+:11].CCOC(=O)C(C)C(=[O+:10][C:20](C(C)C(=O)OCC)([OH:21])OCC)OCC.O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
151

CCOC(=[OH+:10])C(C)C(=O)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>CCOC(=O)C(C)C(=[OH+2:10][C:20](C(C)C(=O)OCC)([OH:21])OCC)OCC.O.OS(=O)(=O)[O-]

[H:10019][C:10003]([H:10020])([H:10021])[C:10004]([H:10022])([H:10023])[O:10005][C:10006](=[O:10008])[C:10009]([H:10024])([C:10001](=[O+:10002][H:10028])[O:10011][C:10012]([H:10029])([H:10030])[C:10013]([H:10031])([H:10032])[H:10033])[C:10010]([H:10025])([H:10026])[H:10027].[H:19][C:3]([H:20])([H:21])[C:4]([H:22])([H:23])[O:5][C:6](=[O:8])[C:9]([H:24])([C:1](=[O+:2][H:28])[O:11][C:12]([H:29])([H:30])[C:13]([H:31])([H:32])[H:33])[C:10]([H:25])([H:26])[H:27].[H:34][O:7][H:35].[H:36][O:14][S:15](=[O:16])(=[O:17])[O-:18]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCOC(=[OH+])C(C)C(=O)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.[OH2:10].OS(=O)(=O)[O-]>>CCOC(=[OH+])C(C)C(=O)OCC.CCOC(=O)C(C)[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_C=O CCOC(=[OH+:10])C(C)C(=O)OCC.CCO[C:20](=[OH+:21])C(C)C(=O)OCC.O.OS(=O)(=O)[O-]>>CCOC(=O)C(C)C(=[OH+2:10][C:20](C(C)C(=O)OCC)([OH:21])OCC)OCC.O.OS(=O)(=O)[O-] 10=20;20,21=21
151

[H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC

[H:20][O:21][C@@:22]([C@H](C)C(=O)OCC)([OH2+:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@:22](=[O:21])OCC.[OH2:23]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t13\t2; 4\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O:21][C@@:22]([C@H](C)C(=O)OCC)([OH2+:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@:22](=[O:21])OCC.[OH2:23] 10=20;20,21=21,22;22,23=23
152

[H:20][OH+:21][C@:22]([C@H:23](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H-:23]C.CCO[C@:22](=[OH+:21])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][OH+:21][C@:22]([C@H:23](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H-:23]C.CCO[C@:22](=[OH+:21])O 10=20;20,21=21,22;22,23=23
152

CCOC(=O)[C@@H](C)[C@@:20]([OH2+])([OH:21])OCC.[OH2:10]>>CCOC(=O)[C@@H](C)[C@:20]([OH2+])([OH2+:10])OCC.[OH-:21]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O CCOC(=O)[C@@H](C)[C@@:20]([OH2+])([OH:21])OCC.[OH2:10]>>CCOC(=O)[C@@H](C)[C@:20]([OH2+])([OH2+:10])OCC.[OH-:21] 10=20;20,21=21
152

CCOC(=O)[C@@H](C)[C@@:20]([OH2+])(O)[O:21]CC.[OH2:10]>>CC[O-:21].CCOC(=O)[C@@H](C)[C@:20]([OH2+])([OH2+:10])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O CCOC(=O)[C@@H](C)[C@@:20]([OH2+])(O)[O:21]CC.[OH2:10]>>CC[O-:21].CCOC(=O)[C@@H](C)[C@:20]([OH2+])([OH2+:10])O 10=20;20,21=21
152

[H:20][OH+:21][C@:22]([C@H](C)C(=O)OCC)(O)[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].CCOC(=O)[C@@H](C)[C@@:22](=[OH+:21])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][OH+:21][C@:22]([C@H](C)C(=O)OCC)(O)[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].CCOC(=O)[C@@H](C)[C@@:22](=[OH+:21])O 10=20;20,21=21,22;22,23=23
152

CCO[C:21](=[O:20])[C@@H:22](C)[C@@:23]([OH2+])(O)OCC.[OH2:10]>>CCO[C@@-:23]([OH2+])O.CCO[C:21](=[C@@H:22]C)[O:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C:21](=[O:20])[C@@H:22](C)[C@@:23]([OH2+])(O)OCC.[OH2:10]>>CCO[C@@-:23]([OH2+])O.CCO[C:21](=[C@@H:22]C)[O:20][OH2+:10] 10=20;20,21=21,22;22,23=23
152

[H:20][CH:21](C)[O:22][C:23](=O)[C@@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@]([C@H](C)[C-:23]=O)([OH2+])O.C[CH:21]=[O:22]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t11\t2; 10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)[C@@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@]([C@H](C)[C-:23]=O)([OH2+])O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
152

[H:20][CH2:21][CH2:22][O:23]C(=O)[C@@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@]([C@H](C)C(=O)[O-:23])([OH2+])O.[CH2:21]=[CH2:22]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)[C@@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@]([C@H](C)C(=O)[O-:23])([OH2+])O.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
152

[CH3:20][CH2:21]OC(=O)[C@@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>CCO[C@]([C@H](C)C(=O)O[CH2-:21])([OH2+])O.[CH3:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]OC(=O)[C@@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>CCO[C@]([C@H](C)C(=O)O[CH2-:21])([OH2+])O.[CH3:20][OH2+:10] 10=20;20,21=21
152

[H:21][O:20][C@@]([C@H](C)C(=O)OCC)([OH2+])OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@@H](C)[C@]([OH2+])(OCC)[O:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20][C@@]([C@H](C)C(=O)OCC)([OH2+])OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@@H](C)[C@]([OH2+])(OCC)[O:20][OH2+:10] 10=20;20,21=21
152

[H:20][CH2:21][CH:22]([H:23])O[C@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)O[CH:22]=[CH2:21]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t16\t2; 15\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])O[C@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)O[CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
152

CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)O[CH2:21][CH3:20].[OH2:10]>>CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)O[CH2-:21].[CH3:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)O[CH2:21][CH3:20].[OH2:10]>>CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)O[CH2-:21].[CH3:20][OH2+:10] 10=20;20,21=21
152

[H:20][CH:21](C)OC(=O)[C@@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@]([C@H](C)C(=O)O[CH-:21]C)([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)[C@@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@]([C@H](C)C(=O)O[CH-:21]C)([OH2+])O 10=20;20,21=21
152

[H:20][CH:21](C)O[C@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)O[CH-:21]C

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)O[CH-:21]C 10=20;20,21=21
152

[H:20][CH2:21]CO[C@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)OC[CH2-:21]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO[C@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@]([OH2+])(O)OC[CH2-:21] 10=20;20,21=21
152

[H:20][OH+:21][C@:10]([C@H:11](C)C(=O)OCC)(O)OCC.O>>[H:20][C@@:10](O)([OH:21])OCC.CCOC(=O)[C@H+:11]C.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@:10]([C@H:11](C)C(=O)OCC)(O)OCC.O>>[H:20][C@@:10](O)([OH:21])OCC.CCOC(=O)[C@H+:11]C.O 10,11=10,20;20,21=21
152

[H:11][C@@:10](C)(C(=O)OCC)[C@](O)([OH+:21][H:20])OCC.O>>[H+:11].[H:20][C@@:10](C)(C(=O)OCC)[C@](O)([OH:21])OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][C@@:10](C)(C(=O)OCC)[C@](O)([OH+:21][H:20])OCC.O>>[H+:11].[H:20][C@@:10](C)(C(=O)OCC)[C@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
152

[H:20][OH+:21][C@]([C@H:10]([CH3:11])C(=O)OCC)(O)OCC.O>>[H][C@@:10]([H:20])(C(=O)OCC)[C@](O)([OH:21])OCC.[CH3+:11].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@]([C@H:10]([CH3:11])C(=O)OCC)(O)OCC.O>>[H][C@@:10]([H:20])(C(=O)OCC)[C@](O)([OH:21])OCC.[CH3+:11].O 10,11=10,20;20,21=21
152

[H:20][OH+:21][C@]([C@H:11]([CH3:10])C(=O)OCC)(O)OCC.O>>[H:20][CH3:10].CCOC(=O)[C@H+:11][C@](O)([OH:21])OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@]([C@H:11]([CH3:10])C(=O)OCC)(O)OCC.O>>[H:20][CH3:10].CCOC(=O)[C@H+:11][C@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
152

[H:20][OH+:21][C@]([C@H](C)[C:10](=O)[O:11]CC)(O)OCC.O>>[H:20][C:10](=O)[C@@H](C)[C@](O)([OH:21])OCC.CC[O+:11].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)[C:10](=O)[O:11]CC)(O)OCC.O>>[H:20][C:10](=O)[C@@H](C)[C@](O)([OH:21])OCC.CC[O+:11].O 10,11=10,20;20,21=21
152

[H:20][OH+:21][C@]([C@H](C)[C:11](=O)[O:10]CC)(O)OCC.O>>[H:20][O:10]CC.CCO[C@@]([C@H](C)[C+:11]=O)(O)[OH:21].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)[C:11](=O)[O:10]CC)(O)OCC.O>>[H:20][O:10]CC.CCO[C@@]([C@H](C)[C+:11]=O)(O)[OH:21].O 10,11=10,20;20,21=21
152

[H:20][OH+:21][C@]([C@H](C)C(=O)[O:10]CC)(O)OCC.O>>[H:20][O+:10](CC)C(=O)[C@@H](C)[C@](O)([OH:21])OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)[O:10]CC)(O)OCC.O>>[H:20][O+:10](CC)C(=O)[C@@H](C)[C@](O)([OH:21])OCC.O 10=20;20,21=21
152

[H:20][OH+:21][C@]([C@H](C)C(=O)O[CH2:10][CH3:11])(O)OCC.O>>[H:20][CH2:10]OC(=O)[C@@H](C)[C@](O)([OH:21])OCC.[CH3+:11].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)O[CH2:10][CH3:11])(O)OCC.O>>[H:20][CH2:10]OC(=O)[C@@H](C)[C@](O)([OH:21])OCC.[CH3+:11].O 10,11=10,20;20,21=21
152

[H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)[O:10]CC.O>>[H:20][O+:10](CC)[C@@]([C@H](C)C(=O)OCC)(O)[OH:21].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)[O:10]CC.O>>[H:20][O+:10](CC)[C@@]([C@H](C)C(=O)OCC)(O)[OH:21].O 10=20;20,21=21
152

[H:10][OH:11].[H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC>>[H:20][H:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC.[OH+:11]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH+:21][C@]([C@H](C)C(=O)OCC)(O)OCC>>[H:20][H:10].CCOC(=O)[C@@H](C)[C@](O)([OH:21])OCC.[OH+:11] 10,11=10,20;20,21=21
152

[H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21]

[H:23][CH2:22][CH:21]([H:20])OC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H-:23].[H:20][O+:10](CC)C([C@H](C)C(=O)O[CH:21]=[CH2:22])(O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '23\tsigma\t2\t2; 1\tsigma\t19\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])OC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H-:23].[H:20][O+:10](CC)C([C@H](C)C(=O)O[CH:21]=[CH2:22])(O)O.[OH3+].O 10=20;20,21=21,22;22,23=23
155

[CH3:21][CH2:20]OC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[CH3-:21].CC[O+:10]1[CH2:20]OC(=O)[C@H](C1(O)O)C.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]OC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[CH3-:21].CC[O+:10]1[CH2:20]OC(=O)[C@H](C1(O)O)C.[OH3+].O 10=20;20,21=21
155

[H:21][CH:20](C)OC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H-:21].CC[O+:10]1[CH:20](OC(=O)[C@H](C1(O)O)C)C.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '2\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H-:21].CC[O+:10]1[CH:20](OC(=O)[C@H](C1(O)O)C)C.[OH3+].O 10=20;20,21=21
155

C[CH2:21][O:20]C(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>C[CH2-:21].CC[O+:10]1C([C@@H](C(=O)[O:20]1)C)(O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '3\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][O:20]C(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>C[CH2-:21].CC[O+:10]1C([C@@H](C(=O)[O:20]1)C)(O)O.[OH3+].O 10=20;20,21=21
155

CC[O:21][C:20](=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>CC[O-:21].CC[O+:10]1[C:20](=O)[C@H](C1(O)O)C.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C:20](=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>CC[O-:21].CC[O+:10]1[C:20](=O)[C@H](C1(O)O)C.[OH3+].O 10=20;20,21=21
155

CCO[C:20](=O)[C@@H:21](C)C(O)(O)[O:10]CC.[OH3+].O>>CCO[C:20](=O)[O+:10](CC)C([C@@H-:21]C)(O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CCO[C:20](=O)[C@@H:21](C)C(O)(O)[O:10]CC.[OH3+].O>>CCO[C:20](=O)[O+:10](CC)C([C@@H-:21]C)(O)O.[OH3+].O 10=20;20,21=21
155

[H:23][C@@:22](C)([C:21](=[O:20])OCC)C(O)(O)[O:10]CC.[OH3+].O>>[H-:23].CCO[C:21]1=[C@@:22](C([O+:10]([O:20]1)CC)(O)O)C.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '5\tpi\t4\t2; 7\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](C)([C:21](=[O:20])OCC)C(O)(O)[O:10]CC.[OH3+].O>>[H-:23].CCO[C:21]1=[C@@:22](C([O+:10]([O:20]1)CC)(O)O)C.[OH3+].O 10=20;20,21=21,22;22,23=23
155

CCO[C:21](=[O:20])[C@@H:22](C)[C:23](O)(O)[O:10]CC.[OH3+].O>>CCO[C:21](=[C@@H:22]C)[O:20][O+:10](CC)[C-:23](O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '5\tpi\t4\t2; 7\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C:21](=[O:20])[C@@H:22](C)[C:23](O)(O)[O:10]CC.[OH3+].O>>CCO[C:21](=[C@@H:22]C)[O:20][O+:10](CC)[C-:23](O)O.[OH3+].O 10=20;20,21=21,22;22,23=23
155

[H:20][C@@:21](C)(C(=O)OCC)[C:22]([OH:23])(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)[C:22](=[C@:21](C)C(=O)OCC)O.[OH3+].O.[OH-:23]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '9\tsigma\t7\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21](C)(C(=O)OCC)[C:22]([OH:23])(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)[C:22](=[C@:21](C)C(=O)OCC)O.[OH3+].O.[OH-:23] 10=20;20,21=21,22;22,23=23
155

[H:20][O:21][C:22]([C@H](C)C(=O)OCC)([OH:23])[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)[C:22](=[O:21])[C@H](C)C(=O)OCC.[OH3+].O.[OH-:23]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '29\tsigma\t13\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O:21][C:22]([C@H](C)C(=O)OCC)([OH:23])[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)[C:22](=[O:21])[C@H](C)C(=O)OCC.[OH3+].O.[OH-:23] 10=20;20,21=21,22;22,23=23
155

[H:21][CH:20](C)[O:10]C([C@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H-:21].CCOC(=O)[C@@H](C)C(O)(O)[O+:10]=[CH:20]C.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '14\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[O:10]C([C@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H-:21].CCOC(=O)[C@@H](C)C(O)(O)[O+:10]=[CH:20]C.[OH3+].O 10=20;20,21=21
155

[H:20][CH2:21][CH:22]([H:23])[O:10]C([C@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H-:23].[H:20][O+:10]([CH:22]=[CH2:21])C([C@H](C)C(=O)OCC)(O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '32\tsigma\t15\t2; 14\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])[O:10]C([C@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H-:23].[H:20][O+:10]([CH:22]=[CH2:21])C([C@H](C)C(=O)OCC)(O)O.[OH3+].O 10=20;20,21=21,22;22,23=23
155

CCOC(=O)[C@@H](C)C(O)(O)[O:10][CH2:21][CH3:20].[OH3+].O>>CCOC(=O)[C@@H](C)C(O)(O)[O+:10]([CH3:20])[CH2-:21].[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H](C)C(O)(O)[O:10][CH2:21][CH3:20].[OH3+].O>>CCOC(=O)[C@@H](C)C(O)(O)[O+:10]([CH3:20])[CH2-:21].[OH3+].O 10=20;20,21=21
155

[H:20][CH2:21]COC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OC[CH2-:21])(O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '19\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OC[CH2-:21])(O)O.[OH3+].O 10=20;20,21=21
155

[H:20][CH:21](C)[O:10]C([C@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H:20][O+:10]([CH-:21]C)C([C@H](C)C(=O)OCC)(O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '30\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[O:10]C([C@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H:20][O+:10]([CH-:21]C)C([C@H](C)C(=O)OCC)(O)O.[OH3+].O 10=20;20,21=21
155

[H:20][CH2:21]C[O:10]C([C@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H:20][O+:10](C[CH2-:21])C([C@H](C)C(=O)OCC)(O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '32\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[O:10]C([C@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H:20][O+:10](C[CH2-:21])C([C@H](C)C(=O)OCC)(O)O.[OH3+].O 10=20;20,21=21
155

[H:20][OH2+:21].CC[O:12][C:11](=[O:10])[C@@H](C)C(O)(O)OCC.O>>[H:20][O:10][C:11](=[O+:12]CC)[C@@H](C)C(O)(O)OCC.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('5\tpi\t4\t2; 3\tsp3\tNone\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][OH2+:21].CC[O:12][C:11](=[O:10])[C@@H](C)C(O)(O)OCC.O>>[H:20][O:10][C:11](=[O+:12]CC)[C@@H](C)C(O)(O)OCC.O.[OH2:21] 10,11=10,20;12=11;20,21=21
155

[H:20][OH2+:21].CCO[C:10](=[O:11])[C@@H](C)C(O)(O)OCC.O>>[H:20][C:10]([C@@H](C)C(O)(O)OCC)([O+:11])OCC.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('4\tpi\t5\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].CCO[C:10](=[O:11])[C@@H](C)C(O)(O)OCC.O>>[H:20][C:10]([C@@H](C)C(O)(O)OCC)([O+:11])OCC.O.[OH2:21] 10,11=10,20;20,21=21
155

[H:20][OH2+:21].CCOC(=O)[C@@H:10](C)[C:11](O)(O)OCC.O>>[H][C@:10]([H:20])(C)C(=O)OCC.CCO[C+:11](O)O.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('7\tsigma\t11\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H:10](C)[C:11](O)(O)OCC.O>>[H][C@:10]([H:20])(C)C(=O)OCC.CCO[C+:11](O)O.O.[OH2:21] 10,11=10,20;20,21=21
155

[H:20][OH2+:21].CCO[C:11](=[O:10])[C@@H:12](C)[C:13](O)(O)OCC.O>>[H:20][O:10][C:11](=[C@H:12]C)OCC.CCO[C+:13](O)O.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('5\tpi\t4\t2; 7\tsigma\t11\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH2+:21].CCO[C:11](=[O:10])[C@@H:12](C)[C:13](O)(O)OCC.O>>[H:20][O:10][C:11](=[C@H:12]C)OCC.CCO[C+:13](O)O.O.[OH2:21] 10,11=10,20;12,13=11,12;20,21=21
155

[H:10][C@@:11](C)(C(=O)OCC)C(O)(O)OCC.[H:20][OH2+:21].O>>[H:10][H:20].CCOC(=O)[C@@+:11](C)C(O)(O)OCC.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('9\tsigma\t7\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11](C)(C(=O)OCC)C(O)(O)OCC.[H:20][OH2+:21].O>>[H:10][H:20].CCOC(=O)[C@@+:11](C)C(O)(O)OCC.O.[OH2:21] 10,11=10,20;20,21=21
155

[H:20][OH2+:21].CCOC(=O)[C@@H](C)[C:10](O)(O)[O:11]CC.O>>[H:20][C:10]([C@H](C)C(=O)OCC)(O)O.CC[O+:11].O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('11\tsigma\t8\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)[C:10](O)(O)[O:11]CC.O>>[H:20][C:10]([C@H](C)C(=O)OCC)(O)O.CC[O+:11].O.[OH2:21] 10,11=10,20;20,21=21
155

[H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)O[CH2:10][CH3:11].O>>[H:20][CH2:10]OC([C@H](C)C(=O)OCC)(O)O.[CH3+:11].O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('14\tsigma\t15\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)O[CH2:10][CH3:11].O>>[H:20][CH2:10]OC([C@H](C)C(=O)OCC)(O)O.[CH3+:11].O.[OH2:21] 10,11=10,20;20,21=21
155

[H:10][CH:11](C)OC([C@H](C)C(=O)OCC)(O)O.[H:20][OH2+:21].O>>[H:10][H:20].CCOC(=O)[C@@H](C)C(O)(O)O[CH+:11]C.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('30\tsigma\t14\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)OC([C@H](C)C(=O)OCC)(O)O.[H:20][OH2+:21].O>>[H:10][H:20].CCOC(=O)[C@@H](C)C(O)(O)O[CH+:11]C.O.[OH2:21] 10,11=10,20;20,21=21
155

[H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.[OH3+].O.[OH2:21]

[H:10][OH2+:11].[H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)OCC.O>>[H:10][H:20].CCOC(=O)[C@@H](C)C(O)(O)OCC.O.[OH2:21].[OH2+2:11]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:10006][O+:10020]([H:10017])[H:10018].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('10006\tsigma\t10020\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.[OH3+].O.[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)OCC.O>>[H:10][H:20].CCOC(=O)[C@@H](C)C(O)(O)OCC.O.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
157

[H:11][OH2+:10].[H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)OCC.O>>[H+:11].[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(O)(O)OCC.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:10006][O+:10020]([H:10017])[H:10018].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('10020\tsigma\t10006\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.[OH3+].O.[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)OCC.O>>[H+:11].[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(O)(O)OCC.O.[OH2:21] 10,11=10,20;20,21=21
157

[H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)OCC.[OH3+:10].O>>[H:20][OH3+2:10].CCOC(=O)[C@@H](C)C(O)(O)OCC.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:10006][O+:10020]([H:10017])[H:10018].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('10020\tsp3\tNone\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@H](C)C(=O)OCC)(O)O.[OH3+].O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@@H](C)C(O)(O)OCC.[OH3+:10].O>>[H:20][OH3+2:10].CCOC(=O)[C@@H](C)C(O)(O)OCC.O.[OH2:21] 10=20;20,21=21
157

CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O

[CH3:20][CH2:21][OH+]C([C@H](C)C(=O)OCC)(O)[OH:10]>>CCOC(=O)[C@@H](C)C(O)([OH+:10][CH3:20])[OH+][CH2-:21]

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21][OH+]C([C@H](C)C(=O)OCC)(O)[OH:10]>>CCOC(=O)[C@@H](C)C(O)([OH+:10][CH3:20])[OH+][CH2-:21] 10=20;20,21=21
158

C[CH2:20][OH+:21]C([C@H](C)C(=O)OCC)(O)[OH:10]>>C[CH2:20][OH+:10]C([C@H](C)C(=O)OCC)(O)[OH:21]

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][OH+:21]C([C@H](C)C(=O)OCC)(O)[OH:10]>>C[CH2:20][OH+:10]C([C@H](C)C(=O)OCC)(O)[OH:21] 10=20;20,21=21
158

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

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '20\tsigma\t8\t2; 4\tsigma\t18\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-H [H:23][CH:22](C)[O+:21]([H:20])C([C@H](C)C(=O)OCC)(O)[OH:10]>>[H-:23].[H:20][OH+:10]C([C@H](C)C(=O)OCC)(O)[O+:21]=[CH:22]C 10=20;20,21=21,22;22,23=23
158

C[CH2:21][OH+:20]C([C@H](C)C(=O)OCC)(O)[OH:10]>>C[CH2-:21].CCOC(=O)[C@@H](C)C1([OH+:10][OH+:20]1)O

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '8\tsigma\t4\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_O-C C[CH2:21][OH+:20]C([C@H](C)C(=O)OCC)(O)[OH:10]>>C[CH2-:21].CCOC(=O)[C@@H](C)C1([OH+:10][OH+:20]1)O 10=20;20,21=21
158

[H:20][C@@:21](C)(C(=O)OCC)[C:22](O)([OH:10])[OH+:23]CC>>[H:20][OH+:10][C:22](=[C@:21](C)C(=O)OCC)O.CC[OH:23]

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '6\tsigma\t5\t2; 1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21](C)(C(=O)OCC)[C:22](O)([OH:10])[OH+:23]CC>>[H:20][OH+:10][C:22](=[C@:21](C)C(=O)OCC)O.CC[OH:23] 10=20;20,21=21,22;22,23=23
158

CC[OH+]C([C@H:20](C)[C:21](=O)OCC)(O)[OH:10]>>CC[OH+]C1([C@H:20]([OH+:10]1)C)O.CCO[C-:21]=O

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '5\tsigma\t9\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_C-C CC[OH+]C([C@H:20](C)[C:21](=O)OCC)(O)[OH:10]>>CC[OH+]C1([C@H:20]([OH+:10]1)C)O.CCO[C-:21]=O 10=20;20,21=21
158

CC[OH+]C([C@H](C)C(=O)[O:21][CH2:20]C)(O)[OH:10]>>C[CH2:20][OH+:10]C([C@H](C)C(=O)[O-:21])(O)[OH+]CC

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_C-O CC[OH+]C([C@H](C)C(=O)[O:21][CH2:20]C)(O)[OH:10]>>C[CH2:20][OH+:10]C([C@H](C)C(=O)[O-:21])(O)[OH+]CC 10=20;20,21=21
158

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

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '26\tsigma\t13\t2; 12\tsigma\t11\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)[C@@H](C)C(O)([OH:10])[OH+]CC>>[H:20][OH+:10]C([C@H](C)C(=O)[O-:23])(O)[OH+]CC.[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
158

CC[OH+]C([C@H](C)C(=O)O[CH2:21][CH3:20])(O)[OH:10]>>CC[OH+]C([C@H](C)C(=O)O[CH2-:21])(O)[OH+:10][CH3:20]

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '13\tsigma\t12\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_C-C CC[OH+]C([C@H](C)C(=O)O[CH2:21][CH3:20])(O)[OH:10]>>CC[OH+]C([C@H](C)C(=O)O[CH2-:21])(O)[OH+:10][CH3:20] 10=20;20,21=21
158

[H:20][CH:21](C)[OH+]C([C@H](C)C(=O)OCC)(O)[OH:10]>>[H:20][OH+:10]C([C@H](C)C(=O)OCC)(O)[OH+][CH-:21]C

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '18\tsigma\t4\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[OH+]C([C@H](C)C(=O)OCC)(O)[OH:10]>>[H:20][OH+:10]C([C@H](C)C(=O)OCC)(O)[OH+][CH-:21]C 10=20;20,21=21
158

[H:20][O+:21](CC)C([C@H](C)C(=O)OCC)(O)[OH:10]>>[H:20][OH+:10]C([C@H](C)C(=O)OCC)(O)[O:21]CC

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '20\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O+:21](CC)C([C@H](C)C(=O)OCC)(O)[OH:10]>>[H:20][OH+:10]C([C@H](C)C(=O)OCC)(O)[O:21]CC 10=20;20,21=21
158

[H:20][CH:21](C)OC(=O)[C@@H](C)C(O)([OH:10])[OH+]CC>>[H:20][OH+:10]C([C@H](C)C(=O)O[CH-:21]C)(O)[OH+]CC

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '24\tsigma\t12\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)[C@@H](C)C(O)([OH:10])[OH+]CC>>[H:20][OH+:10]C([C@H](C)C(=O)O[CH-:21]C)(O)[OH+]CC 10=20;20,21=21
158

[H:20][O:21]C([C@H](C)C(=O)OCC)([OH:10])[OH+]CC>>[H:20][OH+:10]C([C@H](C)C(=O)OCC)([O-:21])[OH+]CC

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '29\tsigma\t14\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C([C@H](C)C(=O)OCC)([OH:10])[OH+]CC>>[H:20][OH+:10]C([C@H](C)C(=O)OCC)([O-:21])[OH+]CC 10=20;20,21=21
158

[H:11][CH:10](C)[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)O>>[H+:11].CCOC(=O)[C@@H](C)[C:20]([CH:10](C)[OH:21])(O)O

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('4\tsigma\t18\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)O>>[H+:11].CCOC(=O)[C@@H](C)[C:20]([CH:10](C)[OH:21])(O)O 10,11=10,20;20,21=21
158

CC[OH+:21][C:20]([C@H](C)[C:11](=[O:10])OCC)(O)O>>CC[OH:21].CCO[C+:11]1[C@H]([C:20]([O:10]1)(O)O)C

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10\tpi\t9\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
π_O=C > σ^*_C-O CC[OH+:21][C:20]([C@H](C)[C:11](=[O:10])OCC)(O)O>>CC[OH:21].CCO[C+:11]1[C@H]([C:20]([O:10]1)(O)O)C 10,11=10,20;20,21=21
158

CC[OH+:21][C:20]([C@H](C)C(=O)O[CH2:11][CH3:10])(O)O>>CC[OH:21].C[C@H](C(=O)O[CH2+:11])[C:20]([CH3:10])(O)O

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('13\tsigma\t12\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_C-C > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)O[CH2:11][CH3:10])(O)O>>CC[OH:21].C[C@H](C(=O)O[CH2+:11])[C:20]([CH3:10])(O)O 10,11=10,20;20,21=21
158

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

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('13\tsigma\t26\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH2:10]COC(=O)[C@@H](C)[C:20](O)(O)[OH+:21]CC>>[H+:11].CC[OH:21].C[C@@H]1C(=O)OC[CH2:10][C:20]1(O)O 10,11=10,20;20,21=21
158

[H:10][CH:11](C)OC(=O)[C@@H](C)[C:20](O)(O)[OH+:21]CC>>[H:10][C:20]([C@H](C)C(=O)O[CH+:11]C)(O)O.CC[OH:21]

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('24\tsigma\t12\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)OC(=O)[C@@H](C)[C:20](O)(O)[OH+:21]CC>>[H:10][C:20]([C@H](C)C(=O)O[CH+:11]C)(O)O.CC[OH:21] 10,11=10,20;20,21=21
158

CC[OH+]C([C@H](C)C(=O)OCC)(O)O.CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CC[OH+]C([C@H](C)C(=O)OCC)(O)O.CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O

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

[H:10026][C:10013]([H:10027])([H:10028])[C:10012]([H:10024])([H:10025])[O:10011][C:10009](=[O:10010])[C@@:10005]([H:10006])([C:10007]([H:10021])([H:10022])[H:10023])[C:10001]([O:10014][H:10029])([O:10002][H:10030])[O+:10008]([H:10020])[C:10004]([H:10018])([H:10019])[C:10003]([H:10015])([H:10016])[H:10017].[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10001\t2')
n_O > σ^*_C-O CC[OH+]C([C@H](C)C(=O)OCC)(O)O.CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CC[OH+]C([C@H](C)C(=O)OCC)(O)O.CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_O-C CC[OH+][C:21]([C@H](C)C(=O)OCC)(O)[OH:20].CC[OH+]C([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH+][C-:21]([C@H](C)C(=O)OCC)O.CC[OH+]C([C@H](C)C(=O)OCC)(O)[OH+:10][OH:20] 10=20;20,21=21
159

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

[H:10026][C:10013]([H:10027])([H:10028])[C:10012]([H:10024])([H:10025])[O:10011][C:10009](=[O:10010])[C@@:10005]([H:10006])([C:10007]([H:10021])([H:10022])[H:10023])[C:10001]([O:10014][H:10029])([O:10002][H:10030])[O+:10008]([H:10020])[C:10004]([H:10018])([H:10019])[C:10003]([H:10015])([H:10016])[H:10017].[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '10002\tsigma\t10030\t2')
n_O > σ^*_C-O CC[OH+]C([C@H](C)C(=O)OCC)(O)O.CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CC[OH+]C([C@H](C)C(=O)OCC)(O)O.CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C([C@H](C)C(=O)OCC)(O)[OH+]CC.CC[OH+]C([C@H](C)C(=O)OCC)(O)[OH:10]>>[H-:21].CC[OH+]C([C@H](C)C(=O)OCC)(O)[OH+:10][O:20]C([C@H](C)C(=O)OCC)(O)[OH+]CC 10=20;20,21=21
159

CC[OH+:11][C:10]([C@H](C)C(=O)OCC)(O)O.CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)O>>CC[OH:21].CC[OH+2:11].CCOC(=O)[C@@H](C)[C:10]([C:20]([C@H](C)C(=O)OCC)(O)O)(O)O

[H:10026][C:10013]([H:10027])([H:10028])[C:10012]([H:10024])([H:10025])[O:10011][C:10009](=[O:10010])[C@@:10005]([H:10006])([C:10007]([H:10021])([H:10022])[H:10023])[C:10001]([O:10014][H:10029])([O:10002][H:10030])[O+:10008]([H:10020])[C:10004]([H:10018])([H:10019])[C:10003]([H:10015])([H:10016])[H:10017].[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10008\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+]C([C@H](C)C(=O)OCC)(O)O.CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CC[OH+]C([C@H](C)C(=O)OCC)(O)O.CCOC(=O)[C@@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_C-O > σ^*_C-O CC[OH+:11][C:10]([C@H](C)C(=O)OCC)(O)O.CC[OH+:21][C:20]([C@H](C)C(=O)OCC)(O)O>>CC[OH:21].CC[OH+2:11].CCOC(=O)[C@@H](C)[C:10]([C:20]([C@H](C)C(=O)OCC)(O)O)(O)O 10,11=10,20;20,21=21
160

[H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O

CCOC(=O)[C@@H](C)[C:21](=[OH+:20])O.[OH2:10]>>CCOC(=O)[C@@H](C)[C-:21](O)[OH+:20][OH2+:10]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tpi\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > π^*_O=C CCOC(=O)[C@@H](C)[C:21](=[OH+:20])O.[OH2:10]>>CCOC(=O)[C@@H](C)[C-:21](O)[OH+:20][OH2+:10] 10=20;20,21=21
161

[H:20][O+:21]=[C:22]([C@H](C)C(=O)OCC)[OH:23].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C:22]#[O+:21].[OH-:23]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O+:21]=[C:22]([C@H](C)C(=O)OCC)[OH:23].[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C:22]#[O+:21].[OH-:23] 10=20;20,21=21,22;22,23=23
161

CCOC(=O)[C@@H:20](C)[C:21](=[OH+])O.[OH2:10]>>CCOC(=O)[C@@H:20](C)[OH2+:10].[C-:21](=[OH+])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H:20](C)[C:21](=[OH+])O.[OH2:10]>>CCOC(=O)[C@@H:20](C)[OH2+:10].[C-:21](=[OH+])O 10=20;20,21=21
161

[H:20][CH2:21][C@@:22]([H:23])(C(=[OH+])O)C(=O)OCC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCOC(=O)[C@:22](=[CH2:21])C(=[OH+])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t7\t2; 5\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])(C(=[OH+])O)C(=O)OCC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCOC(=O)[C@:22](=[CH2:21])C(=[OH+])O 10=20;20,21=21,22;22,23=23
161

CCOC(=O)[C@@H:20]([CH3:21])C(=[OH+])O.[OH2:10]>>[CH3-:21].CCOC(=O)[C@@H:20](C(=[OH+])O)[OH2+:10]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H:20]([CH3:21])C(=[OH+])O.[OH2:10]>>[CH3-:21].CCOC(=O)[C@@H:20](C(=[OH+])O)[OH2+:10] 10=20;20,21=21
161

CCO[C:21](=[O:20])[C@@H:22]([CH3:23])C(=[OH+])O.[OH2:10]>>[CH3-:23].CCO[C:21](=[C@H:22]C(=[OH+])O)[O:20][OH2+:10]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2; 5\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C:21](=[O:20])[C@@H:22]([CH3:23])C(=[OH+])O.[OH2:10]>>[CH3-:23].CCO[C:21](=[C@H:22]C(=[OH+])O)[O:20][OH2+:10] 10=20;20,21=21,22;22,23=23
161

[H:20][CH2:21][C@@H:22](C(=[OH+])O)[C:23](=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=O.[CH2:21]=[C@@H:22]C(=[OH+])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t7\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22](C(=[OH+])O)[C:23](=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=O.[CH2:21]=[C@@H:22]C(=[OH+])O 10=20;20,21=21,22;22,23=23
161

[H:20][C@:21](C)(C(=[OH+])O)[C:22](=[O:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C:22](=[C@@:21](C)C(=[OH+])O)[O-:23]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 8\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@:21](C)(C(=[OH+])O)[C:22](=[O:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C:22](=[C@@:21](C)C(=[OH+])O)[O-:23] 10=20;20,21=21,22;22,23=23
161

[H:20][C@:21](C)(C(=[OH+])O)[C:22](=O)[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].C[C@:21](=[C:22]=O)C(=[OH+])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@:21](C)(C(=[OH+])O)[C:22](=O)[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].C[C@:21](=[C:22]=O)C(=[OH+])O 10=20;20,21=21,22;22,23=23
161

CCO[C:21](=[O:20])[C@@H](C)C(=[OH+])O.[OH2:10]>>CCO[C-:21]([C@@H](C)C(=[OH+])O)[O:20][OH2+:10]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > π^*_O=C CCO[C:21](=[O:20])[C@@H](C)C(=[OH+])O.[OH2:10]>>CCO[C-:21]([C@@H](C)C(=[OH+])O)[O:20][OH2+:10] 10=20;20,21=21
161

[H:20][CH2:21][CH2:22][O:23]C(=O)[C@@H](C)C(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](C(=[OH+])O)C(=O)[O-:23].[CH2:21]=[CH2:22]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '19\tsigma\t12\t2; 11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23]C(=O)[C@@H](C)C(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].C[C@@H](C(=[OH+])O)C(=O)[O-:23].[CH2:21]=[CH2:22] 10=20;20,21=21,22;22,23=23
161

[CH3:21][CH2:20]OC(=O)[C@@H](C)C(=[OH+])O.[OH2:10]>>[CH3-:21].C[C@@H](C(=[OH+])O)C(=O)O[CH2:20][OH2+:10]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]OC(=O)[C@@H](C)C(=[OH+])O.[OH2:10]>>[CH3-:21].C[C@@H](C(=[OH+])O)C(=O)O[CH2:20][OH2+:10] 10=20;20,21=21
161

[CH3:20][CH2:21]OC(=O)[C@@H](C)C(=[OH+])O.[OH2:10]>>C[C@@H](C(=[OH+])O)C(=O)O[CH2-:21].[CH3:20][OH2+:10]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]OC(=O)[C@@H](C)C(=[OH+])O.[OH2:10]>>C[C@@H](C(=[OH+])O)C(=O)O[CH2-:21].[CH3:20][OH2+:10] 10=20;20,21=21
161

CCOC(=O)[C@@H](C)[C:21](=[OH+])[OH:20].[OH2:10]>>CCOC(=O)[C@@H](C)[C-:21]=[OH+].[OH2+:10][OH:20]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_O-C CCOC(=O)[C@@H](C)[C:21](=[OH+])[OH:20].[OH2:10]>>CCOC(=O)[C@@H](C)[C-:21]=[OH+].[OH2+:10][OH:20] 10=20;20,21=21
161

[H:20][O:21]C(=[OH+])[C@H](C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[OH+])[O-:21]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '22\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C(=[OH+])[C@H](C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[OH+])[O-:21] 10=20;20,21=21
161

[H:20][O+:21]=[C:10]([C@H](C)C(=O)OCC)[OH:11].O>>[H:20][C:10](=[O:21])[C@H](C)C(=O)OCC.O.[OH+:11]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O+:21]=[C:10]([C@H](C)C(=O)OCC)[OH:11].O>>[H:20][C:10](=[O:21])[C@H](C)C(=O)OCC.O.[OH+:11] 10,11=10,20;20,21=21
161

[H:20][O+:21]=[C:11]([C@H:10](C)C(=O)OCC)O.O>>[H][C@@:10]([H:20])(C)C(=O)OCC.[C+:11](=[O:21])O.O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=[C:11]([C@H:10](C)C(=O)OCC)O.O>>[H][C@@:10]([H:20])(C)C(=O)OCC.[C+:11](=[O:21])O.O 10,11=10,20;20,21=21
161

[H:20][O+:21]=[C:13]([C@H:12](C)[C:11](=[O:10])OCC)O.O>>[H:20][O:10][C:11](=[C@@H:12]C)OCC.[C+:13](=[O:21])O.O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O+:21]=[C:13]([C@H:12](C)[C:11](=[O:10])OCC)O.O>>[H:20][O:10][C:11](=[C@@H:12]C)OCC.[C+:13](=[O:21])O.O 10,11=10,20;12,13=11,12;20,21=21
161

[H:10][C@:11](C)(C(=[O+:21][H:20])O)C(=O)OCC.O>>[H:10][H:20].CCOC(=O)[C@@+:11](C)C(=[O:21])O.O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11](C)(C(=[O+:21][H:20])O)C(=O)OCC.O>>[H:10][H:20].CCOC(=O)[C@@+:11](C)C(=[O:21])O.O 10,11=10,20;20,21=21
161

[H:20][O+:21]=C([C@H:11]([CH3:10])C(=O)OCC)O.O>>[H:20][CH3:10].CCOC(=O)[C@@H+:11]C(=[O:21])O.O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=C([C@H:11]([CH3:10])C(=O)OCC)O.O>>[H:20][CH3:10].CCOC(=O)[C@@H+:11]C(=[O:21])O.O 10,11=10,20;20,21=21
161

[H:20][O+:21]=C([C@H](C)C(=[O:10])OCC)O.O>>[H:20][O+:10]=C([C@@H](C)C(=[O:21])O)OCC.O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=[O:10])OCC)O.O>>[H:20][O+:10]=C([C@@H](C)C(=[O:21])O)OCC.O 10=20;20,21=21
161

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

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)[O:10][CH2:11]C)O.O>>[H:20][O:10]C(=O)[C@@H](C)C(=[O:21])O.C[CH2+:11].O 10,11=10,20;20,21=21
161

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

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)[O:11][CH2:10]C)O.O>>[H:20][CH2:10]C.C[C@@H](C(=[O:21])O)C(=O)[O+:11].O 10,11=10,20;20,21=21
161

[H:20][O+:21]=C([C@H](C)C(=O)OCC)O.CCOC(=O)[C@@H](C)C(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[OH+])O.CCOC(=O)[C@@H](C)C(=[O:21])O

[H:20][O+:21]=C([C@H](C)C(=O)OCC)O.CCOC(=O)[C@@H](C)[C:11](=[OH+:10])O.O>>[H:20][OH+:10][C+:11]([C@H](C)C(=O)OCC)O.CCOC(=O)[C@@H](C)C(=[O:21])O.O

[H:10019][C:10012]([H:10020])([H:10021])[C:10011]([H:10017])([H:10018])[O:10010][C:10008](=[O:10009])[C@:10005]([H:10006])([C:10004](=[O+:10001][H:10002])[O:10013][H:10022])[C:10007]([H:10014])([H:10015])[H:10016].[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tpi\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.CCOC(=O)[C@@H](C)C(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)C(=[OH+])O.CCOC(=O)[C@@H](C)C(=[O:21])O 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O+:21]=C([C@H](C)C(=O)OCC)O.CCOC(=O)[C@@H](C)[C:11](=[OH+:10])O.O>>[H:20][OH+:10][C+:11]([C@H](C)C(=O)OCC)O.CCOC(=O)[C@@H](C)C(=[O:21])O.O 10,11=10,20;20,21=21
163

[H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21]

CCO[C:11](=[O:10])[C@@H](C)[C:20](=[O:21])O>>CCO[C+:11]1[C@H]([C:20]([O:10]1)(O)[O-:21])C

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '3\tpi\t4\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > π^*_C=O CCO[C:11](=[O:10])[C@@H](C)[C:20](=[O:21])O>>CCO[C+:11]1[C@H]([C:20]([O:10]1)(O)[O-:21])C 10,11=10,20;20,21=21
164

[H:20][C@:21](C)([C:22](=[O:23])O)[C:11](=[O:10])OCC>>[H:20][O:10][C+:11]([C@:21](=[C:22](O)[O-:23])C)OCC

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '8\tsigma\t5\t2; 3\tpi\t4\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C > π^*_C=O [H:20][C@:21](C)([C:22](=[O:23])O)[C:11](=[O:10])OCC>>[H:20][O:10][C+:11]([C@:21](=[C:22](O)[O-:23])C)OCC 10,11=10,20;20,21=21,22;22,23=23
164

[H:20][CH2:21][C@@H:22]([C:23](=O)O)[C:11](=[O:10])OCC>>[H:20][O:10][C+:11]([C@H:22]=[CH2:21])OCC.[C-:23](=O)O

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '13\tsigma\t9\t2; 5\tsigma\t3\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([C:23](=O)O)[C:11](=[O:10])OCC>>[H:20][O:10][C+:11]([C@H:22]=[CH2:21])OCC.[C-:23](=O)O 10,11=10,20;20,21=21,22;22,23=23
164

[H:21][C@:20](C)(C(=O)O)[C:11](=[O:10])OCC>>[H-:21].CCO[C+:11]1[C@@:20]([O:10]1)(C)C(=O)O

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '5\tsigma\t8\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_C-H [H:21][C@:20](C)(C(=O)O)[C:11](=[O:10])OCC>>[H-:21].CCO[C+:11]1[C@@:20]([O:10]1)(C)C(=O)O 10,11=10,20;20,21=21
164

CCO[C:11](=[O:10])[C@@H:22]([CH3:23])[C:21](=[O:20])O>>[CH3-:23].CCO[C+:11]1[C@H:22]=[C:21]([O:20][O:10]1)O

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '4\tpi\t3\t2; 5\tsigma\t9\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > π^*_O=C > σ^*_C-C CCO[C:11](=[O:10])[C@@H:22]([CH3:23])[C:21](=[O:20])O>>[CH3-:23].CCO[C+:11]1[C@H:22]=[C:21]([O:20][O:10]1)O 10,11=10,20;20,21=21,22;22,23=23
164

[H:20][C@:21](C)(C(=O)O)[C:11](=[O:10])OCC>>[H:20][O:10][C+:11]([C@@-:21](C)C(=O)O)OCC

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '8\tsigma\t5\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C [H:20][C@:21](C)(C(=O)O)[C:11](=[O:10])OCC>>[H:20][O:10][C+:11]([C@@-:21](C)C(=O)O)OCC 10,11=10,20;20,21=21
164

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

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '10\tsigma\t11\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_O-C C[CH2:21][O:20][C:11](=[O:10])[C@@H](C)C(=O)O>>C[CH2-:21].C[C@H]([C+:11]1[O:20][O:10]1)C(=O)O 10,11=10,20;20,21=21
164

[H:20][CH2:21][CH2:22][O:23][C:11](=[O:10])[C@@H](C)C(=O)O>>[H:20][O:10][C+:11]([C@@H](C)C(=O)O)[O-:23].[CH2:21]=[CH2:22]

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '18\tsigma\t12\t2; 11\tsigma\t10\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C:11](=[O:10])[C@@H](C)C(=O)O>>[H:20][O:10][C+:11]([C@@H](C)C(=O)O)[O-:23].[CH2:21]=[CH2:22] 10,11=10,20;20,21=21,22;22,23=23
164

[H:20][CH:21](C)O[C:11](=[O:10])[C@@H](C)C(=O)O>>[H:20][O:10][C+:11]([C@@H](C)C(=O)O)O[CH-:21]C

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '16\tsigma\t11\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C [H:20][CH:21](C)O[C:11](=[O:10])[C@@H](C)C(=O)O>>[H:20][O:10][C+:11]([C@@H](C)C(=O)O)O[CH-:21]C 10,11=10,20;20,21=21
164

[H:20][CH2:21]CO[C:11](=[O:10])[C@@H](C)C(=O)O>>[H:20][O:10][C+:11]([C@@H](C)C(=O)O)OC[CH2-:21]

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '18\tsigma\t12\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C [H:20][CH2:21]CO[C:11](=[O:10])[C@@H](C)C(=O)O>>[H:20][O:10][C+:11]([C@@H](C)C(=O)O)OC[CH2-:21] 10,11=10,20;20,21=21
164

[H:20][O:21][C:22](=[O:10])[C@H:23](C)[C:24](=O)OCC>>[H:20][O+:10]=[C:22]=[O:21].CCO[C-:24](=[C@@H:23]C)=O

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('4\tsp2\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
n_O > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=[O:10])[C@H:23](C)[C:24](=O)OCC>>[H:20][O+:10]=[C:22]=[O:21].CCO[C-:24](=[C@@H:23]C)=O 10=20;20,21=21,22;22,23=23,24
164

[H:11][CH2:10][C@@H:23]([C:22](=O)[O:21][H:20])[C:24](=O)OCC>>[H+:11].[H:20][CH2:10][C@H:23]=[C-:24](=O)OCC.[C:22](=O)=[O:21]

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('9\tsigma\t13\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
σ_C-H > σ^*_H-O > σ^*_C-C > p_C [H:11][CH2:10][C@@H:23]([C:22](=O)[O:21][H:20])[C:24](=O)OCC>>[H+:11].[H:20][CH2:10][C@H:23]=[C-:24](=O)OCC.[C:22](=O)=[O:21] 10,11=10,20;20,21=21,22;22,23=23,24
164

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tsp2\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
n_O > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O+:10]=[C-:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10=20;20,21=21,22;22,23=23,24
164

[H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=O)O[CH2:10][CH3:11]>>[H:20][CH2:10]O[C-:24](=[C@@H:23]C)=O.[CH3+:11].[C:22](=O)=[O:21]

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('11\tsigma\t12\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
σ_C-C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=O)O[CH2:10][CH3:11]>>[H:20][CH2:10]O[C-:24](=[C@@H:23]C)=O.[CH3+:11].[C:22](=O)=[O:21] 10,11=10,20;20,21=21,22;22,23=23,24
164

[H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=O)O[CH2:11][CH3:10]>>[H:20][CH3:10].C[C@H:23]=[C-:24](=O)O[CH2+:11].[C:22](=O)=[O:21]

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('12\tsigma\t11\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
σ_C-C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=O)O[CH2:11][CH3:10]>>[H:20][CH3:10].C[C@H:23]=[C-:24](=O)O[CH2+:11].[C:22](=O)=[O:21] 10,11=10,20;20,21=21,22;22,23=23,24
164

[H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC.CCOC(=O)[C@@H](C)C(=O)O>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.CCOC(=O)[C@@H](C)C(=O)O.[C:22](=O)=[O:21]

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

[H:10018][C:10012]([H:10019])([H:10020])[C:10011]([H:10016])([H:10017])[O:10010][C:10006](=[O:10007])[C@:10005]([H:10008])([C:10003](=[O:10004])[O:10002][H:10001])[C:10009]([H:10013])([H:10014])[H:10015].[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '10006\tsigma\t10010\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC.CCOC(=O)[C@@H](C)C(=O)O>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.CCOC(=O)[C@@H](C)C(=O)O.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_C-O CC[O:21][C:20](=O)[C@@H](C)C(=O)O.CCO[C:11](=[O:10])[C@@H](C)C(=O)O>>CC[O-:21].CCO[C+:11]([C@@H](C)C(=O)O)[O:10][C:20](=O)[C@@H](C)C(=O)O 10,11=10,20;20,21=21
165

[H:10][O:11]C(=O)[C@H](C)C(=O)OCC.[H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=O)OCC>>[H:10][H:20].CCO[C-:24](=[C@@H:23]C)=O.CCOC(=O)[C@@H](C)C(=O)[O+:11].[C:22](=O)=[O:21]

[H:10018][C:10012]([H:10019])([H:10020])[C:10011]([H:10016])([H:10017])[O:10010][C:10006](=[O:10007])[C@:10005]([H:10008])([C:10003](=[O:10004])[O:10002][H:10001])[C:10009]([H:10013])([H:10014])[H:10015].[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('10001\tsigma\t10002\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=[O:10])OCC.CCOC(=O)[C@@H](C)C(=O)O>>[H:20][O:10][C:24](=[C@@H:23]C)OCC.CCOC(=O)[C@@H](C)C(=O)O.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
σ_H-O > σ^*_H-O > σ^*_C-C > p_C [H:10][O:11]C(=O)[C@H](C)C(=O)OCC.[H:20][O:21][C:22](=O)[C@H:23](C)[C:24](=O)OCC>>[H:10][H:20].CCO[C-:24](=[C@@H:23]C)=O.CCOC(=O)[C@@H](C)C(=O)[O+:11].[C:22](=O)=[O:21] 10,11=10,20;20,21=21,22;22,23=23,24
166

CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-]

[H:21][CH2:20]CC(=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:21].CCOC(=[OH+])C[CH2:20][OH2+:10].OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '3\tsigma\t14\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CC(=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:21].CCOC(=[OH+])C[CH2:20][OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
167

[H:23][CH2:22][CH:21]([H:20])C(=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:23].[H:20][OH2+:10].CCOC(=[OH+])[CH:21]=[CH2:22].OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '17\tsigma\t4\t2; 3\tsigma\t14\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])C(=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H-:23].[H:20][OH2+:10].CCOC(=[OH+])[CH:21]=[CH2:22].OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
167

C[CH2:20][C:21](=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>C[CH2:20][OH2+:10].CCO[C-:21]=[OH+].OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '4\tsigma\t1\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:20][C:21](=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>C[CH2:20][OH2+:10].CCO[C-:21]=[OH+].OS(=O)(=O)[O-] 10=20;20,21=21
167

[H:20][CH2:21][CH2:22][C:23](=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCO[C-:23]=[OH+].[CH2:21]=[CH2:22].OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '14\tsigma\t3\t2; 4\tsigma\t1\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][CH2:22][C:23](=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCO[C-:23]=[OH+].[CH2:21]=[CH2:22].OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
167

C[CH2:21][C:20](=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>C[CH2-:21].CCO[C:20](=[OH+])[OH2+:10].OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C:20](=[OH+])OCC.[OH2:10].OS(=O)(=O)[O-]>>C[CH2-:21].CCO[C:20](=[OH+])[OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
167

[H:20][CH:21](C)[C:22](=[OH+:23])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCO[C:22](=[CH:21]C)[OH:23].OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '17\tsigma\t4\t2; 1\tpi\t2\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[OH+:23])OCC.[OH2:10].OS(=O)(=O)[O-]>>[H:20][OH2+:10].CCO[C:22](=[CH:21]C)[OH:23].OS(=O)(=O)[O-] 10=20;20,21=21,22;22,23=23
167

CC[C:21](=[OH+:20])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C-:21]([OH+:20][OH2+:10])OCC.OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '2\tpi\t1\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_O=C CC[C:21](=[OH+:20])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C-:21]([OH+:20][OH2+:10])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
167

CCC(=[OH+])[O:20][CH2:21]C.[OH2:10].OS(=O)(=O)[O-]>>C[CH2-:21].CCC(=[OH+])[O:20][OH2+:10].OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_O-C CCC(=[OH+])[O:20][CH2:21]C.[OH2:10].OS(=O)(=O)[O-]>>C[CH2-:21].CCC(=[OH+])[O:20][OH2+:10].OS(=O)(=O)[O-] 10=20;20,21=21
167

[H:21][O:20]S(=O)(=O)[O-].CCC(=[OH+])OCC.[OH2:10]>>[H-:21].CCC(=[OH+])OCC.[OH2+:10][O:20]S(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '9\tsigma\t27\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]S(=O)(=O)[O-].CCC(=[OH+])OCC.[OH2:10]>>[H-:21].CCC(=[OH+])OCC.[OH2+:10][O:20]S(=O)(=O)[O-] 10=20;20,21=21
167

CCC(=[OH+])OCC.[OH2:10].O[S:21](=[O:20])(=O)[O-]>>CCC(=[OH+])OCC.[OH2+:10][O:20][S-:21](=O)(O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsp3\tNone\t2', '11\tpi\t10\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_O=S CCC(=[OH+])OCC.[OH2:10].O[S:21](=[O:20])(=O)[O-]>>CCC(=[OH+])OCC.[OH2+:10][O:20][S-:21](=O)(O)[O-] 10=20;20,21=21
167

CC[C:20](=[OH+:21])[O:11][CH2:10]C.O.OS(=O)(=O)[O-]>>CC[C:20]([CH2:10]C)([OH:21])[O+:11].O.OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t5\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-O > π^*_C=O CC[C:20](=[OH+:21])[O:11][CH2:10]C.O.OS(=O)(=O)[O-]>>CC[C:20]([CH2:10]C)([OH:21])[O+:11].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
167

CC[C:20](=[OH+:21])O[CH2:10][CH3:11].O.OS(=O)(=O)[O-]>>[CH3+:11].CC[C:20]1([CH2:10]O1)[OH:21].O.OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('6\tsigma\t8\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-C > π^*_C=O CC[C:20](=[OH+:21])O[CH2:10][CH3:11].O.OS(=O)(=O)[O-]>>[CH3+:11].CC[C:20]1([CH2:10]O1)[OH:21].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
167

[H:11][OH:10].CC[C:20](=[OH+:21])OCC.OS(=O)(=O)[O-]>>[H+:11].CC[C:20]([OH:21])([OH:10])OCC.OS(=O)(=O)[O-]

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('7\tsigma\t25\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_O-H > π^*_C=O [H:11][OH:10].CC[C:20](=[OH+:21])OCC.OS(=O)(=O)[O-]>>[H+:11].CC[C:20]([OH:21])([OH:10])OCC.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
167

CC[C:20](=[OH+:21])OCC.O.[OH:10][S:11](=O)(=O)[O-]>>CC[C:20]([OH:21])([OH:10])OCC.O.[O-][S+:11](=O)=O

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t10\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_O-S > π^*_C=O CC[C:20](=[OH+:21])OCC.O.[OH:10][S:11](=O)(=O)[O-]>>CC[C:20]([OH:21])([OH:10])OCC.O.[O-][S+:11](=O)=O 10,11=10,20;20,21=21
167

[H:11][O:10]S(=O)(=O)[O-].CC[C:20](=[OH+:21])OCC.O>>[H+:11].CC[C:20]([OH:21])(OCC)[O:10]S(=O)(=O)[O-].O

[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('9\tsigma\t27\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_O-H > π^*_C=O [H:11][O:10]S(=O)(=O)[O-].CC[C:20](=[OH+:21])OCC.O>>[H+:11].CC[C:20]([OH:21])(OCC)[O:10]S(=O)(=O)[O-].O 10,11=10,20;20,21=21
167

CCC(=[OH+])OCC.CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CCC(=[OH+])OCC.CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-]

CC[C:10](=[OH+])[O:11]CC.CC[C:20](=[OH+:21])OCC.O.OS(=O)(=O)[O-]>>CC[C:10](=[OH+])[C:20](CC)([OH:21])OCC.CC[O+:11].O.OS(=O)(=O)[O-]

[H:10014][C:10003]([H:10015])([H:10016])[C:10004]([H:10017])([H:10018])[C:10001](=[O+:10002][H:10019])[O:10005][C:10006]([H:10020])([H:10021])[C:10008]([H:10022])([H:10023])[H:10024].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10001\tsigma\t10005\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCC(=[OH+])OCC.CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CCC(=[OH+])OCC.CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
σ_C-O > π^*_C=O CC[C:10](=[OH+])[O:11]CC.CC[C:20](=[OH+:21])OCC.O.OS(=O)(=O)[O-]>>CC[C:10](=[OH+])[C:20](CC)([OH:21])OCC.CC[O+:11].O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
169

CC[C:11](=[OH+:10])OCC.CC[C:20](=[OH+:21])OCC.O.OS(=O)(=O)[O-]>>CC[C+:11]([OH+:10][C:20](CC)([OH:21])OCC)OCC.O.OS(=O)(=O)[O-]

[H:10014][C:10003]([H:10015])([H:10016])[C:10004]([H:10017])([H:10018])[C:10001](=[O+:10002][H:10019])[O:10005][C:10006]([H:10020])([H:10021])[C:10008]([H:10022])([H:10023])[H:10024].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tpi\t10001\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCC(=[OH+])OCC.CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CCC(=[OH+])OCC.CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
π_O=C > π^*_C=O CC[C:11](=[OH+:10])OCC.CC[C:20](=[OH+:21])OCC.O.OS(=O)(=O)[O-]>>CC[C+:11]([OH+:10][C:20](CC)([OH:21])OCC)OCC.O.OS(=O)(=O)[O-] 10,11=10,20;20,21=21
169

CCC(=[OH+:10])OCC.CC[C:20](=[OH+:21])OCC.O.OS(=O)(=O)[O-]>>CCC(=[OH+2:10][C:20](CC)([OH:21])OCC)OCC.O.OS(=O)(=O)[O-]

[H:10014][C:10003]([H:10015])([H:10016])[C:10004]([H:10017])([H:10018])[C:10001](=[O+:10002][H:10019])[O:10005][C:10006]([H:10020])([H:10021])[C:10008]([H:10022])([H:10023])[H:10024].[H:14][C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:1](=[O+:2][H:19])[O:5][C:6]([H:20])([H:21])[C:8]([H:22])([H:23])[H:24].[H:25][O:7][H:26].[H:27][O:9][S:10](=[O:11])(=[O:12])[O-:13]
('7\tsp3\tNone\t2', '1\tpi\t2\t2') ('10002\tsp2\tNone\t2', '1\tpi\t2\t2')
n_O > π^*_C=O CCC(=[OH+])OCC.CC[C:20](=[OH+:21])OCC.[OH2:10].OS(=O)(=O)[O-]>>CCC(=[OH+])OCC.CC[C:20]([OH2+:10])([OH:21])OCC.OS(=O)(=O)[O-] 10=20;20,21=21
n_O > π^*_C=O CCC(=[OH+:10])OCC.CC[C:20](=[OH+:21])OCC.O.OS(=O)(=O)[O-]>>CCC(=[OH+2:10][C:20](CC)([OH:21])OCC)OCC.O.OS(=O)(=O)[O-] 10=20;20,21=21
169

[H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC

CC[C@@:21]([OH2+:20])(O)OCC.[OH2:10]>>CC[C@@-:21](O)OCC.[OH2+:20][OH2+:10]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_O-C CC[C@@:21]([OH2+:20])(O)OCC.[OH2:10]>>CC[C@@-:21](O)OCC.[OH2+:20][OH2+:10] 10=20;20,21=21
170

CC[C@@:20]([OH2+])([OH:21])OCC.[OH2:10]>>CC[C@:20]([OH2+])([OH2+:10])OCC.[OH-:21]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O CC[C@@:20]([OH2+])([OH:21])OCC.[OH2:10]>>CC[C@:20]([OH2+])([OH2+:10])OCC.[OH-:21] 10=20;20,21=21
170

[H:20][CH:21](C)[C@@:22]([OH2+])([OH:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@:22](=[CH:21]C)[OH2+].[OH-:23]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@:22]([OH2+])([OH:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@:22](=[CH:21]C)[OH2+].[OH-:23] 10=20;20,21=21,22;22,23=23
170

[H:20][CH:21](C)[C@@:22]([OH2+])(O)[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].C[CH:21]=[C@@:22]([OH2+])O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@@:22]([OH2+])(O)[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].C[CH:21]=[C@@:22]([OH2+])O 10=20;20,21=21,22;22,23=23
170

[H:21][CH2:20]C[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCO[C@](C[CH2:20][OH2+:10])([OH2+])O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCO[C@](C[CH2:20][OH2+:10])([OH2+])O 10=20;20,21=21
170

CC[C@@]([OH2+])(O)[O:21][CH2:20]C.[OH2:10]>>CC[C@@]([OH2+])(O)[O-:21].C[CH2:20][OH2+:10]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O CC[C@@]([OH2+])(O)[O:21][CH2:20]C.[OH2:10]>>CC[C@@]([OH2+])(O)[O-:21].C[CH2:20][OH2+:10] 10=20;20,21=21
170

[H:20][CH2:21][CH:22]([H:23])O[C@](CC)([OH2+])O.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC[C@@]([OH2+])(O)O[CH:22]=[CH2:21]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t10\t2; 9\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])O[C@](CC)([OH2+])O.[OH2:10]>>[H-:23].[H:20][OH2+:10].CC[C@@]([OH2+])(O)O[CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
170

[H:20][OH+:21][C@]([CH2:10][CH3:11])(O)OCC.O>>[H:20][CH2:10][C@](O)([OH:21])OCC.[CH3+:11].O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@]([CH2:10][CH3:11])(O)OCC.O>>[H:20][CH2:10][C@](O)([OH:21])OCC.[CH3+:11].O 10,11=10,20;20,21=21
170

[H:11][CH:10](C)[C@](O)([OH+:21][H:20])OCC.O>>[H+:11].[H:20][CH:10](C)[C@](O)([OH:21])OCC.O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][CH:10](C)[C@](O)([OH+:21][H:20])OCC.O>>[H+:11].[H:20][CH:10](C)[C@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
170

[H:20][OH+:21][C@:11](CC)([OH:10])OCC.O>>[H:20][OH:10].CC[C@+:11]([OH:21])OCC.O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH+:21][C@:11](CC)([OH:10])OCC.O>>[H:20][OH:10].CC[C@+:11]([OH:21])OCC.O 10,11=10,20;20,21=21
170

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

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)[O:10]CC.O>>[H:20][O+:10](CC)[C@@](CC)(O)[OH:21].O 10=20;20,21=21
170

[H:20][OH+:21][C@](CC)(O)O[CH2:10][CH3:11].O>>[H:20][CH2:10]O[C@@](CC)(O)[OH:21].[CH3+:11].O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsigma\t10\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@](CC)(O)O[CH2:10][CH3:11].O>>[H:20][CH2:10]O[C@@](CC)(O)[OH:21].[CH3+:11].O 10,11=10,20;20,21=21
170

[H:10][CH:11](C)[C@](O)([OH+:21][H:20])OCC.O>>[H:10][H:20].CCO[C@@]([CH+:11]C)(O)[OH:21].O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('12\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)[C@](O)([OH+:21][H:20])OCC.O>>[H:10][H:20].CCO[C@@]([CH+:11]C)(O)[OH:21].O 10,11=10,20;20,21=21
170

[H:20][OH+:21][C@](CC)([O:11][H:10])OCC.O>>[H:10][H:20].CC[C@@]([OH:21])([O+:11])OCC.O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][OH+:21][C@](CC)([O:11][H:10])OCC.O>>[H:10][H:20].CC[C@@]([OH:21])([O+:11])OCC.O 10,11=10,20;20,21=21
170

[H:20][OH+:21][C@](CC)(O)OCC.O.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC.O

[H:21][OH:20].CC[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CC[C@@]([OH2+])(O)OCC.[OH2+:10][OH:20]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:10023][O:10003][H:10024].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10023\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.O.[OH2:10]>>[H:20][OH2+:10].CC[C@](O)([OH:21])OCC.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CC[C@@]([OH2+])(O)OCC.[OH2+:10][OH:20] 10=20;20,21=21
171

[H:20][OH+:21][C@](CC)(O)OCC.CC[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@]([OH2+])(O)OCC.CC[C@](O)([OH:21])OCC

[H:10][OH+:11][C@](CC)(O)OCC.[H:20][OH+:21][C@](CC)(O)OCC.O>>[H:10][H:20].CC[C@](O)([OH:21])OCC.CC[C@](O)([OH+2:11])OCC.O

[H:10014][C:10006]([H:10015])([H:10016])[C:10005]([H:10012])([H:10013])[C@@:10004]([O:10007][H:10017])([O:10008][C:10009]([H:10018])([H:10019])[C:10010]([H:10020])([H:10021])[H:10022])[O+:10001]([H:10002])[H:10011].[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@](CC)(O)OCC.CC[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@]([OH2+])(O)OCC.CC[C@](O)([OH:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH+:11][C@](CC)(O)OCC.[H:20][OH+:21][C@](CC)(O)OCC.O>>[H:10][H:20].CC[C@](O)([OH:21])OCC.CC[C@](O)([OH+2:11])OCC.O 10,11=10,20;20,21=21
172

[H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21]

[H:21][OH2+:20].CCC(O)(O)[O:10]CC.O>>[H-:21].CCC(O)(O)[O+:10](CC)[OH2+:20].O

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '20\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH2+:20].CCC(O)(O)[O:10]CC.O>>[H-:21].CCC(O)(O)[O+:10](CC)[OH2+:20].O 10=20;20,21=21
173

[H:23][CH2:22][CH:21]([H:20])C(O)(O)[O:10]CC.[OH3+].O>>[H-:23].[H:20][O+:10](CC)C([CH:21]=[CH2:22])(O)O.[OH3+].O

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '16\tsigma\t2\t2; 1\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:23][CH2:22][CH:21]([H:20])C(O)(O)[O:10]CC.[OH3+].O>>[H-:23].[H:20][O+:10](CC)C([CH:21]=[CH2:22])(O)O.[OH3+].O 10=20;20,21=21,22;22,23=23
173

CC[C:20]([OH:21])(O)[O:10]CC.[OH3+].O>>CC[C:20](=[O+:10]CC)O.[OH3+].O.[OH-:21]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '3\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-O CC[C:20]([OH:21])(O)[O:10]CC.[OH3+].O>>CC[C:20](=[O+:10]CC)O.[OH3+].O.[OH-:21] 10=20;20,21=21
173

CC[C:21]([OH:20])(O)[O:10]CC.[OH3+].O>>CC[C-:21](O)[O+:10](CC)[OH:20].[OH3+].O

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '4\tsigma\t3\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C CC[C:21]([OH:20])(O)[O:10]CC.[OH3+].O>>CC[C-:21](O)[O+:10](CC)[OH:20].[OH3+].O 10=20;20,21=21
173

[H:21][O:20]C(CC)(O)[O:10]CC.[OH3+].O>>[H-:21].CCC1([O:20][O+:10]1CC)O.[OH3+].O

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '4\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C(CC)(O)[O:10]CC.[OH3+].O>>[H-:21].CCC1([O:20][O+:10]1CC)O.[OH3+].O 10=20;20,21=21
173

CCC(O)(O)[O:10][CH2:20][CH3:21].[OH3+].O>>[CH3-:21].CCC(O)(O)[O+:10]=[CH2:20].[OH3+].O

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '7\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CCC(O)(O)[O:10][CH2:20][CH3:21].[OH3+].O>>[CH3-:21].CCC(O)(O)[O+:10]=[CH2:20].[OH3+].O 10=20;20,21=21
173

[H:21][CH:20](C)[O:10]C(CC)(O)O.[OH3+].O>>[H-:21].CCC(O)(O)[O+:10]=[CH:20]C.[OH3+].O

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '7\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[O:10]C(CC)(O)O.[OH3+].O>>[H-:21].CCC(O)(O)[O+:10]=[CH:20]C.[OH3+].O 10=20;20,21=21
173

[H:21][OH:20].CCC(O)(O)[O:10]CC.[OH3+]>>[H-:21].CCC(O)(O)[O+:10](CC)[OH:20].[OH3+]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '10\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CCC(O)(O)[O:10]CC.[OH3+]>>[H-:21].CCC(O)(O)[O+:10](CC)[OH:20].[OH3+] 10=20;20,21=21
173

[H:20][OH2+:21].CCC([OH:10])(O)OCC.O>>[H:20][OH+:10]C(CC)(O)OCC.O.[OH2:21]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('4\tsp3\tNone\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CCC([OH:10])(O)OCC.O>>[H:20][OH+:10]C(CC)(O)OCC.O.[OH2:21] 10=20;20,21=21
173

[H:20][OH2+:21].CC[C:11](O)(O)[O:10]CC.O>>[H:20][O:10]CC.CC[C+:11](O)O.O.[OH2:21]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsigma\t3\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].CC[C:11](O)(O)[O:10]CC.O>>[H:20][O:10]CC.CC[C+:11](O)O.O.[OH2:21] 10,11=10,20;20,21=21
173

[H:20][OH2+:21].CCC(O)(O)O[CH2:11][CH3:10].O>>[H:20][CH3:10].CCC(O)(O)O[CH2+:11].O.[OH2:21]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('9\tsigma\t7\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)O[CH2:11][CH3:10].O>>[H:20][CH3:10].CCC(O)(O)O[CH2+:11].O.[OH2:21] 10,11=10,20;20,21=21
173

[H:10][CH2:11]CC(O)(O)OCC.[H:20][OH2+:21].O>>[H:10][H:20].CCOC(C[CH2+:11])(O)O.O.[OH2:21]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('13\tsigma\t1\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]CC(O)(O)OCC.[H:20][OH2+:21].O>>[H:10][H:20].CCOC(C[CH2+:11])(O)O.O.[OH2:21] 10,11=10,20;20,21=21
173

[H:20][OH2+:21].[H:10][O:11]C(CC)(O)OCC.O>>[H:10][H:20].CCC(O)([O+:11])OCC.O.[OH2:21]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('18\tsigma\t4\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][OH2+:21].[H:10][O:11]C(CC)(O)OCC.O>>[H:10][H:20].CCC(O)([O+:11])OCC.O.[OH2:21] 10,11=10,20;20,21=21
173

[H:10][CH:11](C)OC(CC)(O)O.[H:20][OH2+:21].O>>[H:10][H:20].CCC(O)(O)O[CH+:11]C.O.[OH2:21]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('21\tsigma\t7\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)OC(CC)(O)O.[H:20][OH2+:21].O>>[H:10][H:20].CCC(O)(O)O[CH+:11]C.O.[OH2:21] 10,11=10,20;20,21=21
173

[H:20][OH2+:21].[H:10][OH:11].CCC(O)(O)OCC>>[H:10][H:20].CCC(O)(O)OCC.[OH2:21].[OH+:11]

[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('26\tsigma\t10\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][OH2+:21].[H:10][OH:11].CCC(O)(O)OCC>>[H:10][H:20].CCC(O)(O)OCC.[OH2:21].[OH+:11] 10,11=10,20;20,21=21
173

[H:20][OH2+:21].CCC(O)(O)OCC.CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.CCC(O)(O)OCC.O.[OH2:21]

CCC(O)(O)[O:20][CH2:21]C.CCC(O)(O)[O:10]CC.[OH3+].O>>C[CH2-:21].CCC(O)(O)[O:20][O+:10](CC)C(CC)(O)O.[OH3+].O

[H:10013][C:10001]([H:10014])([H:10015])[C:10002]([H:10016])([H:10017])[C:10003]([O:10004][H:10018])([O:10005][H:10019])[O:10008][C:10007]([H:10021])([H:10022])[C:10009]([H:10023])([H:10024])[H:10025].[H:13][C:1]([H:14])([H:15])[C:2]([H:16])([H:17])[C:3]([O:4][H:18])([O:5][H:19])[O:8][C:7]([H:21])([H:22])[C:9]([H:23])([H:24])[H:25].[H:26][O:10][H:27].[H:6][O+:20]([H:11])[H:12]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '10008\tsigma\t10007\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCC(O)(O)OCC.CCC(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C(CC)(O)O.CCC(O)(O)OCC.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_O-C CCC(O)(O)[O:20][CH2:21]C.CCC(O)(O)[O:10]CC.[OH3+].O>>C[CH2-:21].CCC(O)(O)[O:20][O+:10](CC)C(CC)(O)O.[OH3+].O 10=20;20,21=21
174

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

[H:21][CH:20](C)C(O)([OH:10])[OH+]CC>>[H-:21].CC[OH+]C1([CH:20]([OH+:10]1)C)O

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '4\tsigma\t12\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)C(O)([OH:10])[OH+]CC>>[H-:21].CC[OH+]C1([CH:20]([OH+:10]1)C)O 10=20;20,21=21
176

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

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '1\tsigma\t5\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
n_O > σ^*_C-O CC[C:20]([OH:21])([OH:10])[OH+]CC>>CC[C:20](=[OH+:10])[OH+]CC.[OH-:21] 10=20;20,21=21
176

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

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '12\tsigma\t4\t2; 1\tsigma\t5\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C:22]([OH:23])([OH:10])[OH+]CC>>[H:20][OH+:10][C:22](=[CH:21]C)[OH+]CC.[OH-:23] 10=20;20,21=21,22;22,23=23
176

[H:21][O:20]C(CC)([OH:10])[OH+]CC>>[H-:21].CCC1([OH+:10][O:20]1)[OH+]CC

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '5\tsigma\t14\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C(CC)([OH:10])[OH+]CC>>[H-:21].CCC1([OH+:10][O:20]1)[OH+]CC 10=20;20,21=21
176

CC[C:21](O)([OH:10])[OH+:20]CC>>CC[C-:21](O)[OH+:10][OH+:20]CC

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '8\tsigma\t1\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
n_O > σ^*_O-C CC[C:21](O)([OH:10])[OH+:20]CC>>CC[C-:21](O)[OH+:10][OH+:20]CC 10=20;20,21=21
176

CCC(O)([OH:10])[OH+:20][CH2:21]C>>C[CH2-:21].CCC1([OH+:10][OH+:20]1)O

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '8\tsigma\t6\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
n_O > σ^*_O-C CCC(O)([OH:10])[OH+:20][CH2:21]C>>C[CH2-:21].CCC1([OH+:10][OH+:20]1)O 10=20;20,21=21
176

[CH3:10][CH2:11][C:20](O)(O)[OH+:21]CC>>CC[OH:21].[CH3:10][C:20]([CH2+:11])(O)O

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('3\tsigma\t4\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:10][CH2:11][C:20](O)(O)[OH+:21]CC>>CC[OH:21].[CH3:10][C:20]([CH2+:11])(O)O 10,11=10,20;20,21=21
176

[CH3:11][CH2:10][C:20](O)(O)[OH+:21]CC>>[CH3+:11].CC[OH:21].[CH2:10]=[C:20](O)O

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('4\tsigma\t3\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
σ_C-C > σ^*_C-O [CH3:11][CH2:10][C:20](O)(O)[OH+:21]CC>>[CH3+:11].CC[OH:21].[CH2:10]=[C:20](O)O 10,11=10,20;20,21=21
176

[H:11][O:10][C:20](CC)(O)[OH+:21]CC>>[H+:11].CC[C:20](=[O:10])O.CC[OH:21]

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('5\tsigma\t14\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
σ_O-H > σ^*_C-O [H:11][O:10][C:20](CC)(O)[OH+:21]CC>>[H+:11].CC[C:20](=[O:10])O.CC[OH:21] 10,11=10,20;20,21=21
176

CC[C:20](O)(O)[OH+:21][CH2:10][CH3:11]>>[CH3+:11].CC[C:20]([CH2:10][OH:21])(O)O

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('6\tsigma\t7\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
σ_C-C > σ^*_C-O CC[C:20](O)(O)[OH+:21][CH2:10][CH3:11]>>[CH3+:11].CC[C:20]([CH2:10][OH:21])(O)O 10,11=10,20;20,21=21
176

[H:11][CH:10](C)[OH+:21][C:20](CC)(O)O>>[H+:11].CC[C:20]([CH:10](C)[OH:21])(O)O

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('6\tsigma\t17\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
σ_C-H > σ^*_C-O [H:11][CH:10](C)[OH+:21][C:20](CC)(O)O>>[H+:11].CC[C:20]([CH:10](C)[OH:21])(O)O 10,11=10,20;20,21=21
176

[H:10][CH2:11]C[C:20](O)(O)[OH+:21]CC>>[H:10][C:20](C[CH2+:11])(O)O.CC[OH:21]

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('9\tsigma\t3\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[C:20](O)(O)[OH+:21]CC>>[H:10][C:20](C[CH2+:11])(O)O.CC[OH:21] 10,11=10,20;20,21=21
176

[H:10][CH:11](C)[C:20](O)(O)[OH+:21]CC>>[H:10][C:20]([CH+:11]C)(O)O.CC[OH:21]

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('12\tsigma\t4\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[C:20](O)(O)[OH+:21]CC>>[H:10][C:20]([CH+:11]C)(O)O.CC[OH:21] 10,11=10,20;20,21=21
176

[H:10][CH2:11]C[OH+:21][C:20](CC)(O)O>>[H:10][C:20](CC)(O)O.[CH2+:11]C[OH:21]

[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('19\tsigma\t7\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CC[OH:21] 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[OH+:21][C:20](CC)(O)O>>[H:10][C:20](CC)(O)O.[CH2+:11]C[OH:21] 10,11=10,20;20,21=21
176

CCC(O)(O)[OH+]CC.CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CCC(O)(O)[OH+]CC.CC[OH:21]

C[CH2:11][C:10](O)(O)[OH+]CC.CC[C:20](O)(O)[OH+:21]CC>>C[CH2+:11].CC[C:20]([C:10](O)(O)[OH+]CC)(O)O.CC[OH:21]

[H:10009][C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[C:10001]([O:10005][H:10014])([O:10002][H:10015])[O+:10008]([H:10016])[C:10006]([H:10017])([H:10018])[C:10007]([H:10019])([H:10020])[H:10021].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10004\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CCC(O)(O)[OH+]CC.CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CCC(O)(O)[OH+]CC.CC[OH:21] 10=20;20,21=21
σ_C-C > σ^*_C-O C[CH2:11][C:10](O)(O)[OH+]CC.CC[C:20](O)(O)[OH+:21]CC>>C[CH2+:11].CC[C:20]([C:10](O)(O)[OH+]CC)(O)O.CC[OH:21] 10,11=10,20;20,21=21
178

CC[C:10](O)(O)[OH+:11]CC.CC[C:20](O)(O)[OH+:21]CC>>CC[C:10]([C:20](CC)(O)O)(O)O.CC[OH:21].CC[OH+2:11]

[H:10009][C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[C:10001]([O:10005][H:10014])([O:10002][H:10015])[O+:10008]([H:10016])[C:10006]([H:10017])([H:10018])[C:10007]([H:10019])([H:10020])[H:10021].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10008\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CCC(O)(O)[OH+]CC.CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CCC(O)(O)[OH+]CC.CC[OH:21] 10=20;20,21=21
σ_C-O > σ^*_C-O CC[C:10](O)(O)[OH+:11]CC.CC[C:20](O)(O)[OH+:21]CC>>CC[C:10]([C:20](CC)(O)O)(O)O.CC[OH:21].CC[OH+2:11] 10,11=10,20;20,21=21
178

CCC(O)(O)[OH+:10][CH2:11]C.CC[C:20](O)(O)[OH+:21]CC>>C[CH2+:11].CCC(O)(O)[OH+:10][C:20](CC)(O)O.CC[OH:21]

[H:10009][C:10003]([H:10010])([H:10011])[C:10004]([H:10012])([H:10013])[C:10001]([O:10005][H:10014])([O:10002][H:10015])[O+:10008]([H:10016])[C:10006]([H:10017])([H:10018])[C:10007]([H:10019])([H:10020])[H:10021].[H:9][C:3]([H:10])([H:11])[C:4]([H:12])([H:13])[C:1]([O:5][H:14])([O:2][H:15])[O+:8]([H:16])[C:6]([H:17])([H:18])[C:7]([H:19])([H:20])[H:21]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10008\tsigma\t10006\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CCC(O)(O)[OH+]CC.CC[C:20](O)([OH:10])[OH+:21]CC>>CC[C:20](=[OH+:10])O.CCC(O)(O)[OH+]CC.CC[OH:21] 10=20;20,21=21
σ_O-C > σ^*_C-O CCC(O)(O)[OH+:10][CH2:11]C.CC[C:20](O)(O)[OH+:21]CC>>C[CH2+:11].CCC(O)(O)[OH+:10][C:20](CC)(O)O.CC[OH:21] 10,11=10,20;20,21=21
178

[H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O

[H:20][CH:21](C)[C:22](=[OH+:23])O.[OH2:10]>>[H:20][OH2+:10].C[CH:21]=[C:22]([OH:23])O

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t5\t2; 4\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][CH:21](C)[C:22](=[OH+:23])O.[OH2:10]>>[H:20][OH2+:10].C[CH:21]=[C:22]([OH:23])O 10=20;20,21=21,22;22,23=23
179

C[CH2:21][C:20](=[OH+])O.[OH2:10]>>C[CH2-:21].[C:20](=[OH+])([OH2+:10])O

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C C[CH2:21][C:20](=[OH+])O.[OH2:10]>>C[CH2-:21].[C:20](=[OH+])([OH2+:10])O 10=20;20,21=21
179

[H:20][O+:21]=[C:22]([CH2:23]C)O.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].[C:22](#[O+:21])O

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O+:21]=[C:22]([CH2:23]C)O.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].[C:22](#[O+:21])O 10=20;20,21=21,22;22,23=23
179

[H:20][O:21][C:22](=[OH+])[CH2:23]C.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].[C:22](=[OH+])=[O:21]

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t7\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C:22](=[OH+])[CH2:23]C.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].[C:22](=[OH+])=[O:21] 10=20;20,21=21,22;22,23=23
179

CC[C:20](=[OH+])[OH:21].[OH2:10]>>CC[C:20](=[OH+])[OH2+:10].[OH-:21]

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-O CC[C:20](=[OH+])[OH:21].[OH2:10]>>CC[C:20](=[OH+])[OH2+:10].[OH-:21] 10=20;20,21=21
179

[H:20][O+:21]=[C:22](CC)[OH:23].[OH2:10]>>[H:20][OH2+:10].CC[C:22]#[O+:21].[OH-:23]

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O+:21]=[C:22](CC)[OH:23].[OH2:10]>>[H:20][OH2+:10].CC[C:22]#[O+:21].[OH-:23] 10=20;20,21=21,22;22,23=23
179

CC[C:21](=[OH+])[OH:20].[OH2:10]>>CC[C-:21]=[OH+].[OH2+:10][OH:20]

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
n_O > σ^*_O-C CC[C:21](=[OH+])[OH:20].[OH2:10]>>CC[C-:21]=[OH+].[OH2+:10][OH:20] 10=20;20,21=21
179

[H:23][O:22][C:21](=[OH+:20])CC.[OH2:10]>>[H-:23].CC[C:21](=[O:22])[OH+:20][OH2+:10]

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tpi\t4\t2; 7\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
n_O > π^*_O=C > σ^*_O-H [H:23][O:22][C:21](=[OH+:20])CC.[OH2:10]>>[H-:23].CC[C:21](=[O:22])[OH+:20][OH2+:10] 10=20;20,21=21,22;22,23=23
179

[H:20][O+:21]=C([CH2:11][CH3:10])O.O>>[H:20][CH3:10].[CH2+:11]C(=[O:21])O.O

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=C([CH2:11][CH3:10])O.O>>[H:20][CH3:10].[CH2+:11]C(=[O:21])O.O 10,11=10,20;20,21=21
179

[H:10][CH:11](C)C(=[O+:21][H:20])O.O>>[H:10][H:20].C[CH+:11]C(=[O:21])O.O

[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.[OH2:10]>>[H:20][OH2+:10].CCC(=[O:21])O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)C(=[O+:21][H:20])O.O>>[H:10][H:20].C[CH+:11]C(=[O:21])O.O 10,11=10,20;20,21=21
179

[H:20][O+:21]=C(CC)O.CCC(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].CCC(=[OH+])O.CCC(=[O:21])O

[H:20][O+:21]=C(CC)O.CCC(=[OH+:10])O.O>>[H:20][OH+2:10]=C(CC)O.CCC(=[O:21])O.O

[H:10010][C:10006]([H:10011])([H:10012])[C:10005]([H:10008])([H:10009])[C:10004](=[O+:10001][H:10002])[O:10007][H:10013].[H:10][C:6]([H:11])([H:12])[C:5]([H:8])([H:9])[C:4](=[O+:1][H:2])[O:7][H:13].[H:14][O:3][H:15]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.CCC(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].CCC(=[OH+])O.CCC(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-O [H:20][O+:21]=C(CC)O.CCC(=[OH+:10])O.O>>[H:20][OH+2:10]=C(CC)O.CCC(=[O:21])O.O 10=20;20,21=21
181

[H:20][O:21][C@:22]([CH2:23]C)([OH2+])OCC.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].CCO[C@:22](=[O:21])[OH2+]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t7\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O:21][C@:22]([CH2:23]C)([OH2+])OCC.[OH2:10]>>[H:20][OH2+:10].C[CH2-:23].CCO[C@:22](=[O:21])[OH2+] 10=20;20,21=21,22;22,23=23
182

CC[C@:20]([OH2+])(O)[O:21]CC.[OH2:10]>>CC[C@@:20]([OH2+])([OH2+:10])O.CC[O-:21]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O CC[C@:20]([OH2+])(O)[O:21]CC.[OH2:10]>>CC[C@@:20]([OH2+])([OH2+:10])O.CC[O-:21] 10=20;20,21=21
182

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t5\t2; 4\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH:21](C)[C@:22]([OH2+])(O)[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].C[CH:21]=[C@:22]([OH2+])O 10=20;20,21=21,22;22,23=23
182

[H:20][CH2:21][CH2:22][O:23][C@@](CC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CC[C@]([OH2+])(O)[O-:23].[CH2:22]=[CH2:21]

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '20\tsigma\t10\t2; 9\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@@](CC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CC[C@]([OH2+])(O)[O-:23].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
182

[H:20][CH2:21]C[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@](C[CH2-:21])([OH2+])O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@](C[CH2-:21])([OH2+])O 10=20;20,21=21
182

[H:20][O:21][C@](CC)([OH2+])OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@]([OH2+])([O-:21])OCC

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21][C@](CC)([OH2+])OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@]([OH2+])([O-:21])OCC 10=20;20,21=21
182

[H:20][OH+:21][C@@](CC)(O)[O:10][CH2:11]C.O>>[H:20][O:10][C@](CC)(O)[OH:21].C[CH2+:11].O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)[O:10][CH2:11]C.O>>[H:20][O:10][C@](CC)(O)[OH:21].C[CH2+:11].O 10,11=10,20;20,21=21
182

[H:10][CH2:11]C[C@@](O)([OH+:21][H:20])OCC.O>>[H:10][H:20].CCO[C@](C[CH2+:11])(O)[OH:21].O

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]C[C@@](O)([OH+:21][H:20])OCC.O>>[H:10][H:20].CCO[C@](C[CH2+:11])(O)[OH:21].O 10,11=10,20;20,21=21
182

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('17\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][OH+:21][C@@](CC)([O:11][H:10])OCC.O>>[H:10][H:20].CC[C@]([OH:21])([O+:11])OCC.O 10,11=10,20;20,21=21
182

[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:10023][O:10003][H:10024].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10023\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.O.[OH2:10]>>[H:20][OH2+:10].CC[C@@](O)([OH:21])OCC.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CC[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CC[C@]([OH2+])(O)OCC.[OH2+:10][OH:20] 10=20;20,21=21
183

[H:20][OH+:21][C@@](CC)(O)OCC.CC[C@:11]([OH2+:10])(O)OCC.O>>[H:20][OH2+:10].CC[C@+:11](O)OCC.CC[C@@](O)([OH:21])OCC.O

[H:10014][C:10006]([H:10015])([H:10016])[C:10005]([H:10012])([H:10013])[C@:10004]([O:10007][H:10017])([O:10008][C:10009]([H:10018])([H:10019])[C:10010]([H:10020])([H:10021])[H:10022])[O+:10001]([H:10002])[H:10011].[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.CC[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@]([OH2+])(O)OCC.CC[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.CC[C@:11]([OH2+:10])(O)OCC.O>>[H:20][OH2+:10].CC[C@+:11](O)OCC.CC[C@@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
184

[H:20][OH+:21][C@@](CC)(O)OCC.CC[C@]([OH2+:10])(O)OCC.O>>[H:20][OH2+2:10][C@@](CC)(O)OCC.CC[C@@](O)([OH:21])OCC.O

[H:10014][C:10006]([H:10015])([H:10016])[C:10005]([H:10012])([H:10013])[C@:10004]([O:10007][H:10017])([O:10008][C:10009]([H:10018])([H:10019])[C:10010]([H:10020])([H:10021])[H:10022])[O+:10001]([H:10002])[H:10011].[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.CC[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@]([OH2+])(O)OCC.CC[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.CC[C@]([OH2+:10])(O)OCC.O>>[H:20][OH2+2:10][C@@](CC)(O)OCC.CC[C@@](O)([OH:21])OCC.O 10=20;20,21=21
184

[H:10014][C:10006]([H:10015])([H:10016])[C:10005]([H:10012])([H:10013])[C@:10004]([O:10007][H:10017])([O:10008][C:10009]([H:10018])([H:10019])[C:10010]([H:10020])([H:10021])[H:10022])[O+:10001]([H:10002])[H:10011].[H:14][C:6]([H:15])([H:16])[C:5]([H:12])([H:13])[C@:4]([O:7][H:17])([O:8][C:9]([H:18])([H:19])[C:10]([H:20])([H:21])[H:22])[O+:1]([H:2])[H:11].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@](CC)(O)OCC.CC[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CC[C@]([OH2+])(O)OCC.CC[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH+:11][C@@](CC)(O)OCC.[H:20][OH+:21][C@@](CC)(O)OCC.O>>[H:10][H:20].CC[C@@](O)([OH:21])OCC.CC[C@@](O)([OH+2:11])OCC.O 10,11=10,20;20,21=21
184

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O CCOC(=O)[C@@H](C)[C@:20]([OH2+])([OH:21])OCC.[OH2:10]>>CCOC(=O)[C@@H](C)[C@@:20]([OH2+])([OH2+:10])OCC.[OH-:21] 10=20;20,21=21
185

CCOC(=O)[C@@H:20]([CH3:21])[C@]([OH2+])(O)OCC.[OH2:10]>>[CH3-:21].CCOC(=O)[C@H:20]([C@]([OH2+])(O)OCC)[OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H:20]([CH3:21])[C@]([OH2+])(O)OCC.[OH2:10]>>[CH3-:21].CCOC(=O)[C@H:20]([C@]([OH2+])(O)OCC)[OH2+:10] 10=20;20,21=21
185

CCO[C:21](=O)[C@@H:20](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CCO[C-:21]=O.CCO[C@@]([C@@H:20](C)[OH2+:10])([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCO[C:21](=O)[C@@H:20](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CCO[C-:21]=O.CCO[C@@]([C@@H:20](C)[OH2+:10])([OH2+])O 10=20;20,21=21
185

[H:20][CH2:21][C@H:22]([C:23](=O)OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=O.CCO[C@@]([C@H:22]=[CH2:21])([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([C:23](=O)OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=O.CCO[C@@]([C@H:22]=[CH2:21])([OH2+])O 10=20;20,21=21,22;22,23=23
185

CC[O:21][C:20](=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CC[O-:21].CCO[C@@]([C@H](C)[C:20](=O)[OH2+:10])([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O CC[O:21][C:20](=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CC[O-:21].CCO[C@@]([C@H](C)[C:20](=O)[OH2+:10])([OH2+])O 10=20;20,21=21
185

CCO[C:21](=[O:20])[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CCO[C-:21]([C@@H](C)[C@]([OH2+])(O)OCC)[O:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > π^*_O=C CCO[C:21](=[O:20])[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CCO[C-:21]([C@@H](C)[C@]([OH2+])(O)OCC)[O:20][OH2+:10] 10=20;20,21=21
185

CC[O:20][C:21](=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CCO[C@@]([C@H](C)[C-:21]=O)([OH2+])O.CC[O:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C:21](=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CCO[C@@]([C@H](C)[C-:21]=O)([OH2+])O.CC[O:20][OH2+:10] 10=20;20,21=21
185

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t11\t2; 10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C:23](=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@]([C@H](C)[C-:23]=O)([OH2+])O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
185

C[CH2:20][O:21]C(=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>C[CH2:20][OH2+:10].CCO[C@@]([C@H](C)C(=O)[O-:21])([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O C[CH2:20][O:21]C(=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>C[CH2:20][OH2+:10].CCO[C@@]([C@H](C)C(=O)[O-:21])([OH2+])O 10=20;20,21=21
185

[H:21][CH2:20]COC(=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCO[C@@]([C@H](C)C(=O)OC[CH2:20][OH2+:10])([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t23\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]COC(=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCO[C@@]([C@H](C)C(=O)OC[CH2:20][OH2+:10])([OH2+])O 10=20;20,21=21
185

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '13\tsigma\t26\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20][C@]([C@H](C)C(=O)OCC)([OH2+])OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@@H](C)[C@@]([OH2+])(OCC)[O:20][OH2+:10] 10=20;20,21=21
185

[H:20][CH:21](C)[O:22][C@@:23]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@-:23]([OH2+])O.C[CH:21]=[O:22]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t15\t2; 14\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C@@:23]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@-:23]([OH2+])O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
185

CCOC(=O)[C@@H](C)[C@]([OH2+])(O)[O:20][CH2:21]C.[OH2:10]>>C[CH2-:21].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)[O:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_O-C CCOC(=O)[C@@H](C)[C@]([OH2+])(O)[O:20][CH2:21]C.[OH2:10]>>C[CH2-:21].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)[O:20][OH2+:10] 10=20;20,21=21
185

[H:20][CH2:21][CH2:22][O:23][C@@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)[O-:23].[CH2:22]=[CH2:21]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t16\t2; 15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][CH2:21][CH2:22][O:23][C@@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)[O-:23].[CH2:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
185

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@@H](C)[C@]([OH2+])(O)O[CH2:21][CH3:20].[OH2:10]>>CCOC(=O)[C@@H](C)[C@]([OH2+])(O)O[CH2-:21].[CH3:20][OH2+:10] 10=20;20,21=21
185

[H:21][CH2:20]CO[C@@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H-:21].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)OC[CH2:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t29\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]CO[C@@]([C@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H-:21].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)OC[CH2:20][OH2+:10] 10=20;20,21=21
185

[H:13][C@@:12](C)([C:11](=[O:10])OCC)[C@@](O)([OH+:21][H:20])OCC.O>>[H+:13].[H:20][O:10][C:11](=[C@@:12](C)[C@@](O)([OH:21])OCC)OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@@:12](C)([C:11](=[O:10])OCC)[C@@](O)([OH+:21][H:20])OCC.O>>[H+:13].[H:20][O:10][C:11](=[C@@:12](C)[C@@](O)([OH:21])OCC)OCC.O 10,11=10,20;12,13=11,12;20,21=21
185

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('7\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@@]([C@H:11]([CH3:10])C(=O)OCC)(O)OCC.O>>[H:20][CH3:10].CCOC(=O)[C@H+:11][C@@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
185

[H:20][OH+:21][C@@]([C@H](C)[C:10](=[O:11])OCC)(O)OCC.O>>[H:20][C:10]([C@@H](C)[C@@](O)([OH:21])OCC)([O+:11])OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tpi\t9\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)[C:10](=[O:11])OCC)(O)OCC.O>>[H:20][C:10]([C@@H](C)[C@@](O)([OH:21])OCC)([O+:11])OCC.O 10,11=10,20;20,21=21
185

[H:20][OH+:21][C@@]([C@H](C)[C:11](=[O:10])[O:12]CC)(O)OCC.O>>[H:20][O:10][C:11](=[O+:12]CC)[C@@H](C)[C@@](O)([OH:21])OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)[C:11](=[O:10])[O:12]CC)(O)OCC.O>>[H:20][O:10][C:11](=[O+:12]CC)[C@@H](C)[C@@](O)([OH:21])OCC.O 10,11=10,20;12=11;20,21=21
185

[H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)[O:10][CH2:11]C.O>>[H:20][O:10][C@]([C@H](C)C(=O)OCC)(O)[OH:21].C[CH2+:11].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)[O:10][CH2:11]C.O>>[H:20][O:10][C@]([C@H](C)C(=O)OCC)(O)[OH:21].C[CH2+:11].O 10,11=10,20;20,21=21
185

[H:10][CH:11](C)O[C@]([C@H](C)C(=O)OCC)(O)[OH+:21][H:20].O>>[H:10][H:20].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])O[CH+:11]C.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)O[C@]([C@H](C)C(=O)OCC)(O)[OH+:21][H:20].O>>[H:10][H:20].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])O[CH+:11]C.O 10,11=10,20;20,21=21
185

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC>>[H:20][H:10].CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC.[OH+:11] 10,11=10,20;20,21=21
185

[H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)OCC.CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC

[H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@@H](C)[C@:11]([OH2+:10])(O)OCC.O>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@+:11](O)OCC.CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC.O

[H:10023][C:10012]([H:10024])([H:10025])[C:10011]([H:10021])([H:10022])[O:10010][C:10008](=[O:10009])[C@@:10005]([H:10006])([C:10007]([H:10018])([H:10019])[H:10020])[C@:10004]([O:10013][H:10026])([O:10014][C:10015]([H:10027])([H:10028])[C:10016]([H:10029])([H:10030])[H:10031])[O+:10001]([H:10002])[H:10017].[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10004\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)OCC.CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@@H](C)[C@:11]([OH2+:10])(O)OCC.O>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@+:11](O)OCC.CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
187

[H:11][OH+:10][C@@]([C@H](C)C(=O)OCC)(O)OCC.[H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.O>>[H+:11].[H:20][OH+:10][C@@]([C@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC.O

[H:10023][C:10012]([H:10024])([H:10025])[C:10011]([H:10021])([H:10022])[O:10010][C:10008](=[O:10009])[C@@:10005]([H:10006])([C:10007]([H:10018])([H:10019])[H:10020])[C@:10004]([O:10013][H:10026])([O:10014][C:10015]([H:10027])([H:10028])[C:10016]([H:10029])([H:10030])[H:10031])[O+:10001]([H:10002])[H:10017].[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@H](C)[C@]([OH2+])(O)OCC.CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH+:10][C@@]([C@H](C)C(=O)OCC)(O)OCC.[H:20][OH+:21][C@@]([C@H](C)C(=O)OCC)(O)OCC.O>>[H+:11].[H:20][OH+:10][C@@]([C@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@@H](C)[C@@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
187

[H:20][O:21][C@@:22]([C@@H](C)C(=O)OCC)([OH2+])[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].CCOC(=O)[C@H](C)[C@:22](=[O:21])[OH2+]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t13\t2; 4\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O:21][C@@:22]([C@@H](C)C(=O)OCC)([OH2+])[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].CCOC(=O)[C@H](C)[C@:22](=[O:21])[OH2+] 10=20;20,21=21,22;22,23=23
188

[H:21][C@:20](C)(C(=O)OCC)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@@:20](C)([C@@]([OH2+])(O)OCC)[OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](C)(C(=O)OCC)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@@:20](C)([C@@]([OH2+])(O)OCC)[OH2+:10] 10=20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H:20]([CH3:21])[C@@]([OH2+])(O)OCC.[OH2:10]>>[CH3-:21].CCOC(=O)[C@@H:20]([C@@]([OH2+])(O)OCC)[OH2+:10] 10=20;20,21=21
188

[H:20][C@:21](C)(C(=O)OCC)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@-:21](C)[C@@]([OH2+])(O)OCC

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@:21](C)(C(=O)OCC)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@-:21](C)[C@@]([OH2+])(O)OCC 10=20;20,21=21
188

CCOC(=O)[C@H:21]([CH3:20])[C@@]([OH2+])(O)OCC.[OH2:10]>>CCOC(=O)[C@@H-:21][C@@]([OH2+])(O)OCC.[CH3:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H:21]([CH3:20])[C@@]([OH2+])(O)OCC.[OH2:10]>>CCOC(=O)[C@@H-:21][C@@]([OH2+])(O)OCC.[CH3:20][OH2+:10] 10=20;20,21=21
188

[H:21][CH2:20][C@@H](C(=O)OCC)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@H]([CH2:20][OH2+:10])[C@@]([OH2+])(O)OCC

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@H](C(=O)OCC)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@H]([CH2:20][OH2+:10])[C@@]([OH2+])(O)OCC 10=20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C:21](=O)[C@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>CCO[C@]([C@@H](C)[C-:21]=O)([OH2+])O.CC[O:20][OH2+:10] 10=20;20,21=21
188

[CH3:21][CH2:20]OC(=O)[C@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[CH3-:21].CCO[C@]([C@@H](C)C(=O)O[CH2:20][OH2+:10])([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]OC(=O)[C@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[CH3-:21].CCO[C@]([C@@H](C)C(=O)O[CH2:20][OH2+:10])([OH2+])O 10=20;20,21=21
188

[H:20][CH2:21][CH:22]([H:23])OC(=O)[C@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCO[C@]([C@@H](C)C(=O)O[CH:22]=[CH2:21])([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '23\tsigma\t12\t2; 11\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])OC(=O)[C@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCO[C@]([C@@H](C)C(=O)O[CH:22]=[CH2:21])([OH2+])O 10=20;20,21=21,22;22,23=23
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]OC(=O)[C@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>CCO[C@]([C@@H](C)C(=O)O[CH2-:21])([OH2+])O.[CH3:20][OH2+:10] 10=20;20,21=21
188

CCOC(=O)[C@H](C)[C@@]([OH2+])(O)[O:21][CH2:20]C.[OH2:10]>>C[CH2:20][OH2+:10].CCOC(=O)[C@H](C)[C@@]([OH2+])(O)[O-:21]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '15\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-O CCOC(=O)[C@H](C)[C@@]([OH2+])(O)[O:21][CH2:20]C.[OH2:10]>>C[CH2:20][OH2+:10].CCOC(=O)[C@H](C)[C@@]([OH2+])(O)[O-:21] 10=20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H](C)[C@@]([OH2+])(O)O[CH2:21][CH3:20].[OH2:10]>>CCOC(=O)[C@H](C)[C@@]([OH2+])(O)O[CH2-:21].[CH3:20][OH2+:10] 10=20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '21\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)[C@H](C)[C@@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@]([C@@H](C)C(=O)O[CH-:21]C)([OH2+])O 10=20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@]([C@@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@]([OH2+])(O)O[CH-:21]C 10=20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t16\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]CO[C@]([C@@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@]([OH2+])(O)OC[CH2-:21] 10=20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@:10]([C@@H:11](C)C(=O)OCC)(O)OCC.O>>[H:20][C@@:10](O)([OH:21])OCC.CCOC(=O)[C@@H+:11]C.O 10,11=10,20;20,21=21
188

[H:20][OH+:21][C@:11]([C@@H:10](C)C(=O)OCC)(O)OCC.O>>[H][C@@:10]([H:20])(C)C(=O)OCC.CCO[C@+:11](O)[OH:21].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@:11]([C@@H:10](C)C(=O)OCC)(O)OCC.O>>[H][C@@:10]([H:20])(C)C(=O)OCC.CCO[C@+:11](O)[OH:21].O 10,11=10,20;20,21=21
188

[H:20][OH+:21][C@:13]([C@@H:12](C)[C:11](=[O:10])OCC)(O)OCC.O>>[H:20][O:10][C:11](=[C@@H:12]C)OCC.CCO[C@+:13](O)[OH:21].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH+:21][C@:13]([C@@H:12](C)[C:11](=[O:10])OCC)(O)OCC.O>>[H:20][O:10][C:11](=[C@@H:12]C)OCC.CCO[C@+:13](O)[OH:21].O 10,11=10,20;12,13=11,12;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-H > π_O=C > σ^*_H-O [H:13][C@:12](C)([C:11](=[O:10])OCC)[C@](O)([OH+:21][H:20])OCC.O>>[H+:13].[H:20][O:10][C:11](=[C@:12](C)[C@](O)([OH:21])OCC)OCC.O 10,11=10,20;12,13=11,12;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)O[CH2:10][CH3:11])(O)OCC.O>>[H:20][CH2:10]OC(=O)[C@H](C)[C@](O)([OH:21])OCC.[CH3+:11].O 10,11=10,20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)[O:10]CC.O>>[H:20][O+:10](CC)[C@@]([C@@H](C)C(=O)OCC)(O)[OH:21].O 10=20;20,21=21
188

[H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)O[CH2:10][CH3:11].O>>[H:20][CH2:10]O[C@@]([C@@H](C)C(=O)OCC)(O)[OH:21].[CH3+:11].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('15\tsigma\t16\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)O[CH2:10][CH3:11].O>>[H:20][CH2:10]O[C@@]([C@@H](C)C(=O)OCC)(O)[OH:21].[CH3+:11].O 10,11=10,20;20,21=21
188

[H:10][CH:11](C)OC(=O)[C@H](C)[C@](O)([OH+:21][H:20])OCC.O>>[H:10][H:20].CCO[C@@]([C@@H](C)C(=O)O[CH+:11]C)(O)[OH:21].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('21\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)OC(=O)[C@H](C)[C@](O)([OH+:21][H:20])OCC.O>>[H:10][H:20].CCO[C@@]([C@@H](C)C(=O)O[CH+:11]C)(O)[OH:21].O 10,11=10,20;20,21=21
188

[H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)([O:11][H:10])OCC.O>>[H:10][H:20].CCOC(=O)[C@H](C)[C@@]([OH:21])([O+:11])OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('26\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)([O:11][H:10])OCC.O>>[H:10][H:20].CCOC(=O)[C@H](C)[C@@]([OH:21])([O+:11])OCC.O 10,11=10,20;20,21=21
188

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('27\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@](O)([OH:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)O[C@@]([C@@H](C)C(=O)OCC)(O)[OH+:21][H:20].O>>[H:10][H:20].CCOC(=O)[C@H](C)[C@](O)([OH:21])O[CH+:11]C.O 10,11=10,20;20,21=21
188

[H:20][CH2:21][C@@H:22]([C:23](=O)OCC)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@@H:22]=[CH2:21])(O)O.CCO[C-:23]=O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '25\tsigma\t10\t2; 7\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@@H:22]([C:23](=O)OCC)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@@H:22]=[CH2:21])(O)O.CCO[C-:23]=O.[OH3+].O 10=20;20,21=21,22;22,23=23
191

[H:21][C@:20](C)(C(=O)OCC)C(O)(O)[O:10]CC.[OH3+].O>>[H-:21].CCOC(=O)[C@:20]1(C([O+:10]1CC)(O)O)C.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '7\tsigma\t9\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](C)(C(=O)OCC)C(O)(O)[O:10]CC.[OH3+].O>>[H-:21].CCOC(=O)[C@:20]1(C([O+:10]1CC)(O)O)C.[OH3+].O 10=20;20,21=21
191

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '5\tpi\t4\t2; 7\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C:21](=[O:20])[C@H:22](C)[C:23](O)(O)[O:10]CC.[OH3+].O>>CCO[C:21](=[C@H:22]C)[O:20][O+:10](CC)[C-:23](O)O.[OH3+].O 10=20;20,21=21,22;22,23=23
191

CCOC(=O)[C@H:21]([CH3:20])C(O)(O)[O:10]CC.[OH3+].O>>CCOC(=O)[C@@H-:21]C(O)(O)[O+:10]([CH3:20])CC.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '10\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H:21]([CH3:20])C(O)(O)[O:10]CC.[OH3+].O>>CCOC(=O)[C@@H-:21]C(O)(O)[O+:10]([CH3:20])CC.[OH3+].O 10=20;20,21=21
191

CCOC(=O)[C@H:21](C)[C:20](O)(O)[O:10]CC.[OH3+].O>>CCOC(=O)[C@@H-:21]C.CC[O+:10]=[C:20](O)O.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '11\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H:21](C)[C:20](O)(O)[O:10]CC.[OH3+].O>>CCOC(=O)[C@@H-:21]C.CC[O+:10]=[C:20](O)O.[OH3+].O 10=20;20,21=21
191

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '29\tsigma\t13\t2; 11\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][O:21][C:22]([C@@H](C)C(=O)OCC)([OH:23])[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)[C:22](=[O:21])[C@@H](C)C(=O)OCC.[OH3+].O.[OH-:23] 10=20;20,21=21,22;22,23=23
191

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '14\tsigma\t30\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[O:10]C([C@@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H-:21].CCOC(=O)[C@H](C)C(O)(O)[O+:10]=[CH:20]C.[OH3+].O 10=20;20,21=21
191

[H:21][CH2:20]C[O:10]C([C@@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H-:21].CCOC(=O)[C@H](C)C(O)(O)[O+:10]1C[CH2:20]1.[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '15\tsigma\t32\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[O:10]C([C@@H](C)C(=O)OCC)(O)O.[OH3+].O>>[H-:21].CCOC(=O)[C@H](C)C(O)(O)[O+:10]1C[CH2:20]1.[OH3+].O 10=20;20,21=21
191

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '19\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=O)[C@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OC[CH2-:21])(O)O.[OH3+].O 10=20;20,21=21
191

[H:20][O:21]C([C@@H](C)C(=O)OCC)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)[O-:21].[OH3+].O

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('8\tsp3\tNone\t2', '28\tsigma\t12\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][O:21]C([C@@H](C)C(=O)OCC)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)[O-:21].[OH3+].O 10=20;20,21=21
191

[H:20][OH2+:21].[CH3:10][CH2:11]OC(=O)[C@H](C)C(O)(O)OCC.O>>[H:20][CH3:10].CCOC([C@@H](C)C(=O)O[CH2+:11])(O)O.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('1\tsigma\t2\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:10][CH2:11]OC(=O)[C@H](C)C(O)(O)OCC.O>>[H:20][CH3:10].CCOC([C@@H](C)C(=O)O[CH2+:11])(O)O.O.[OH2:21] 10,11=10,20;20,21=21
191

[H:20][OH2+:21].[CH3:11][CH2:10]OC(=O)[C@H](C)C(O)(O)OCC.O>>[H:20][CH2:10]OC(=O)[C@H](C)C(O)(O)OCC.[CH3+:11].O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('2\tsigma\t1\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].[CH3:11][CH2:10]OC(=O)[C@H](C)C(O)(O)OCC.O>>[H:20][CH2:10]OC(=O)[C@H](C)C(O)(O)OCC.[CH3+:11].O.[OH2:21] 10,11=10,20;20,21=21
191

[H:20][OH2+:21].CC[O:10][C:11](=O)[C@H](C)C(O)(O)OCC.O>>[H:20][O:10]CC.CCOC([C@@H](C)[C+:11]=O)(O)O.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('3\tsigma\t4\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].CC[O:10][C:11](=O)[C@H](C)C(O)(O)OCC.O>>[H:20][O:10]CC.CCOC([C@@H](C)[C+:11]=O)(O)O.O.[OH2:21] 10,11=10,20;20,21=21
191

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('5\tpi\t4\t2; 3\tsp3\tNone\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][OH2+:21].CC[O:12][C:11](=[O:10])[C@H](C)C(O)(O)OCC.O>>[H:20][O:10][C:11](=[O+:12]CC)[C@H](C)C(O)(O)OCC.O.[OH2:21] 10,11=10,20;12=11;20,21=21
191

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('4\tpi\t5\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
π_C=O > σ^*_H-O [H:20][OH2+:21].CCO[C:10](=[O:11])[C@H](C)C(O)(O)OCC.O>>[H:20][C:10]([C@H](C)C(O)(O)OCC)([O+:11])OCC.O.[OH2:21] 10,11=10,20;20,21=21
191

[H:20][OH2+:21].CCO[C:10](=O)[C@H:11](C)C(O)(O)OCC.O>>[H:20][C:10](=O)OCC.CCOC([C@H+:11]C)(O)O.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('4\tsigma\t7\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCO[C:10](=O)[C@H:11](C)C(O)(O)OCC.O>>[H:20][C:10](=O)OCC.CCOC([C@H+:11]C)(O)O.O.[OH2:21] 10,11=10,20;20,21=21
191

[H:20][OH2+:21].CCO[C:11](=[O:10])[C@H](C)C(O)(O)OCC.O>>[H:20][O:10][C+:11]([C@H](C)C(O)(O)OCC)OCC.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('5\tpi\t4\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][OH2+:21].CCO[C:11](=[O:10])[C@H](C)C(O)(O)OCC.O>>[H:20][O:10][C+:11]([C@H](C)C(O)(O)OCC)OCC.O.[OH2:21] 10,11=10,20;20,21=21
191

[H:20][OH2+:21].CCO[C:11](=O)[C@H:10](C)C(O)(O)OCC.O>>[H][C@:10]([H:20])(C)C(O)(O)OCC.CCO[C+:11]=O.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('7\tsigma\t4\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCO[C:11](=O)[C@H:10](C)C(O)(O)OCC.O>>[H][C@:10]([H:20])(C)C(O)(O)OCC.CCO[C+:11]=O.O.[OH2:21] 10,11=10,20;20,21=21
191

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('7\tsigma\t11\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H:10](C)[C:11](O)(O)OCC.O>>[H][C@@:10]([H:20])(C)C(=O)OCC.CCO[C+:11](O)O.O.[OH2:21] 10,11=10,20;20,21=21
191

[H:20][OH2+:21].CCOC(=O)[C@H](C)[C:11]([OH:10])(O)OCC.O>>[H:20][OH:10].CCOC(=O)[C@H](C)[C+:11](O)OCC.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('12\tsigma\t11\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_O-C > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)[C:11]([OH:10])(O)OCC.O>>[H:20][OH:10].CCOC(=O)[C@H](C)[C+:11](O)OCC.O.[OH2:21] 10,11=10,20;20,21=21
191

[H:20][OH2+:21].CCOC(=O)[C@H](C)C([OH:10])(O)OCC.O>>[H:20][OH+:10]C([C@@H](C)C(=O)OCC)(O)OCC.O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('12\tsp3\tNone\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C([OH:10])(O)OCC.O>>[H:20][OH+:10]C([C@@H](C)C(=O)OCC)(O)OCC.O.[OH2:21] 10=20;20,21=21
191

[H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(O)(O)OCC.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('16\tsp3\tNone\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(O)(O)OCC.[OH2:21] 10=20;20,21=21
191

[H:10][CH2:11]COC([C@@H](C)C(=O)OCC)(O)O.[H:20][OH2+:21].O>>[H:10][H:20].CCOC(=O)[C@H](C)C(O)(O)OC[CH2+:11].O.[OH2:21]

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('32\tsigma\t15\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.O.[OH2:21] 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11]COC([C@@H](C)C(=O)OCC)(O)O.[H:20][OH2+:21].O>>[H:10][H:20].CCOC(=O)[C@H](C)C(O)(O)OC[CH2+:11].O.[OH2:21] 10,11=10,20;20,21=21
191

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:10006][O+:10020]([H:10017])[H:10018].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('10006\tsigma\t10020\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.[OH3+].O.[OH2:21] 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH2+:11].[H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)OCC.O>>[H:10][H:20].CCOC(=O)[C@H](C)C(O)(O)OCC.O.[OH2:21].[OH2+2:11] 10,11=10,20;20,21=21
193

[H:19][C:1]([H:21])([H:22])[C:2]([H:23])([H:24])[O:3][C:4](=[O:5])[C@:7]([H:9])([C:10]([H:25])([H:26])[H:27])[C:11]([O:12][H:28])([O:13][H:29])[O:8][C:14]([H:30])([H:31])[C:15]([H:32])([H:33])[H:34].[H:35][O:16][H:36].[H:10006][O+:10020]([H:10017])[H:10018].[H:6][O+:20]([H:17])[H:18]
('8\tsp3\tNone\t2', '6\tsigma\t20\t2') ('10020\tsigma\t10006\t2', '6\tsigma\t20\t2')
n_O > σ^*_H-O [H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)[O:10]CC.[OH3+].O>>[H:20][O+:10](CC)C([C@@H](C)C(=O)OCC)(O)O.[OH3+].O.[OH2:21] 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][OH2+:10].[H:20][OH2+:21].CCOC(=O)[C@H](C)C(O)(O)OCC.O>>[H+:11].[H:20][OH2+:10].CCOC(=O)[C@H](C)C(O)(O)OCC.O.[OH2:21] 10,11=10,20;20,21=21
193

[H:21][CH2:20]C[OH+]C([C@@H](C)C(=O)OCC)(O)[OH:10]>>[H-:21].CCOC(=O)[C@H](C)C1([OH+]C[CH2:20][OH+:10]1)O

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '3\tsigma\t15\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20]C[OH+]C([C@@H](C)C(=O)OCC)(O)[OH:10]>>[H-:21].CCOC(=O)[C@H](C)C1([OH+]C[CH2:20][OH+:10]1)O 10=20;20,21=21
194

[H:21][CH:20](C)[OH+]C([C@@H](C)C(=O)OCC)(O)[OH:10]>>[H-:21].CCOC(=O)[C@H](C)C1([OH+:10][CH:20]([OH+]1)C)O

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '4\tsigma\t18\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)[OH+]C([C@@H](C)C(=O)OCC)(O)[OH:10]>>[H-:21].CCOC(=O)[C@H](C)C1([OH+:10][CH:20]([OH+]1)C)O 10=20;20,21=21
194

CC[OH+]C([C@@H:21](C)[C:20](=O)OCC)(O)[OH:10]>>CC[OH+]C([C@H-:21]C)(O)[OH+:10][C:20](=O)OCC

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '9\tsigma\t5\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_C-C CC[OH+]C([C@@H:21](C)[C:20](=O)OCC)(O)[OH:10]>>CC[OH+]C([C@H-:21]C)(O)[OH+:10][C:20](=O)OCC 10=20;20,21=21
194

[H:21][O:20]C([C@@H](C)C(=O)OCC)([OH:10])[OH+]CC>>[H-:21].CC[OH+]C1([OH+:10][O:20]1)[C@@H](C)C(=O)OCC

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '14\tsigma\t29\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O:20]C([C@@H](C)C(=O)OCC)([OH:10])[OH+]CC>>[H-:21].CC[OH+]C1([OH+:10][O:20]1)[C@@H](C)C(=O)OCC 10=20;20,21=21
194

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('2\tsp3\tNone\t2', '18\tsigma\t4\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)[OH+]C([C@@H](C)C(=O)OCC)(O)[OH:10]>>[H:20][OH+:10]C([C@@H](C)C(=O)OCC)(O)[OH+][CH-:21]C 10=20;20,21=21
194

CC[OH+:21][C:20]([C@@H:10](C)[C:11](=O)OCC)(O)O>>CC[OH:21].CCO[C+:11]=O.C[C@@H:10]=[C:20](O)O

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('5\tsigma\t9\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_C-C > σ^*_C-O CC[OH+:21][C:20]([C@@H:10](C)[C:11](=O)OCC)(O)O>>CC[OH:21].CCO[C+:11]=O.C[C@@H:10]=[C:20](O)O 10,11=10,20;20,21=21
194

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

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('9\tsigma\t11\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_C-O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)[C:10](=O)[O:11]CC)(O)O>>CC[OH:21].CC[O+:11].C[C@H]1[C:10](=O)[C:20]1(O)O 10,11=10,20;20,21=21
194

CC[OH+:21][C:20]([C@@H](C)[C:11](=O)[O:10]CC)(O)O>>CC[OH:21].CC[O:10][C:20]([C@@H](C)[C+:11]=O)(O)O

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('11\tsigma\t9\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_O-C > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)[C:11](=O)[O:10]CC)(O)O>>CC[OH:21].CC[O:10][C:20]([C@@H](C)[C+:11]=O)(O)O 10,11=10,20;20,21=21
194

[H:10][CH2:11]C[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)O>>[H:10][C:20]([C@@H](C)C(=O)OCC)(O)O.[CH2+:11]C[OH:21]

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('15\tsigma\t3\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH2:11]C[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)O>>[H:10][C:20]([C@@H](C)C(=O)OCC)(O)O.[CH2+:11]C[OH:21] 10,11=10,20;20,21=21
194

[H:10][CH:11](C)[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)O>>[H:10][C:20]([C@@H](C)C(=O)OCC)(O)O.C[CH+:11][OH:21]

[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('18\tsigma\t4\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_H-C > σ^*_C-O [H:10][CH:11](C)[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)O>>[H:10][C:20]([C@@H](C)C(=O)OCC)(O)O.C[CH+:11][OH:21] 10,11=10,20;20,21=21
194

[H:10026][C:10013]([H:10027])([H:10028])[C:10012]([H:10024])([H:10025])[O:10011][C:10009](=[O:10010])[C@:10005]([H:10006])([C:10007]([H:10021])([H:10022])[H:10023])[C:10001]([O:10014][H:10029])([O:10002][H:10030])[O+:10008]([H:10020])[C:10004]([H:10018])([H:10019])[C:10003]([H:10015])([H:10016])[H:10017].[H:26][C:13]([H:27])([H:28])[C:12]([H:24])([H:25])[O:11][C:9](=[O:10])[C@:5]([H:6])([C:7]([H:21])([H:22])[H:23])[C:1]([O:14][H:29])([O:2][H:30])[O+:8]([H:20])[C:4]([H:18])([H:19])[C:3]([H:15])([H:16])[H:17]
('2\tsp3\tNone\t2', '1\tsigma\t8\t2') ('10001\tsigma\t10008\t2', '1\tsigma\t8\t2')
n_O > σ^*_C-O CC[OH+]C([C@@H](C)C(=O)OCC)(O)O.CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)[OH:10]>>CC[OH:21].CC[OH+]C([C@@H](C)C(=O)OCC)(O)O.CCOC(=O)[C@H](C)[C:20](=[OH+:10])O 10=20;20,21=21
σ_C-O > σ^*_C-O CC[OH+:11][C:10]([C@@H](C)C(=O)OCC)(O)O.CC[OH+:21][C:20]([C@@H](C)C(=O)OCC)(O)O>>CC[OH:21].CC[OH+2:11].CCOC(=O)[C@H](C)[C:10]([C:20]([C@@H](C)C(=O)OCC)(O)O)(O)O 10,11=10,20;20,21=21
196

[H:21][O+:20]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H-:21].CCOC(=O)[C@H](C)C(=[O+:20][OH2+:10])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_O-H [H:21][O+:20]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H-:21].CCOC(=O)[C@H](C)C(=[O+:20][OH2+:10])O 10=20;20,21=21
197

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tpi\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > π^*_O=C CCOC(=O)[C@H](C)[C:21](=[OH+:20])O.[OH2:10]>>CCOC(=O)[C@H](C)[C-:21](O)[OH+:20][OH2+:10] 10=20;20,21=21
197

CCOC(=O)[C@H](C)[C:20](=[OH+:21])O.[OH2:10]>>CCOC(=O)[C@H](C)[C:20]([OH2+:10])([OH:21])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > π^*_C=O CCOC(=O)[C@H](C)[C:20](=[OH+:21])O.[OH2:10]>>CCOC(=O)[C@H](C)[C:20]([OH2+:10])([OH:21])O 10=20;20,21=21
197

[H:20][O+:21]=[C:22]([C@@H:23](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H-:23]C.[C:22](#[O+:21])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-C [H:20][O+:21]=[C:22]([C@@H:23](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H-:23]C.[C:22](#[O+:21])O 10=20;20,21=21,22;22,23=23
197

[H:20][C@@:21](C)([C:22](=[OH+])[OH:23])C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@:21](=[C:22]=[OH+])C.[OH-:23]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 4\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21](C)([C:22](=[OH+])[OH:23])C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@@:21](=[C:22]=[OH+])C.[OH-:23] 10=20;20,21=21,22;22,23=23
197

[H:23][C@@:22](C)([C:21](=[OH+:20])O)C(=O)OCC.[OH2:10]>>[H-:23].CCOC(=O)[C@:22](=[C:21](O)[OH+:20][OH2+:10])C

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tpi\t4\t2; 5\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@@:22](C)([C:21](=[OH+:20])O)C(=O)OCC.[OH2:10]>>[H-:23].CCOC(=O)[C@:22](=[C:21](O)[OH+:20][OH2+:10])C 10=20;20,21=21,22;22,23=23
197

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H:20]([CH3:21])C(=[OH+])O.[OH2:10]>>[CH3-:21].CCOC(=O)[C@H:20](C(=[OH+])O)[OH2+:10] 10=20;20,21=21
197

CCO[C:21](=O)[C@H:20](C)C(=[OH+])O.[OH2:10]>>CCO[C-:21]=O.C[C@@H:20](C(=[OH+])O)[OH2+:10]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C CCO[C:21](=O)[C@H:20](C)C(=[OH+])O.[OH2:10]>>CCO[C-:21]=O.C[C@@H:20](C(=[OH+])O)[OH2+:10] 10=20;20,21=21
197

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t7\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22](C(=[OH+])O)[C:23](=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=O.[CH2:21]=[C@H:22]C(=[OH+])O 10=20;20,21=21,22;22,23=23
197

CCOC(=O)[C@H:21]([CH3:20])C(=[OH+])O.[OH2:10]>>CCOC(=O)[C@H-:21]C(=[OH+])O.[CH3:20][OH2+:10]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H:21]([CH3:20])C(=[OH+])O.[OH2:10]>>CCOC(=O)[C@H-:21]C(=[OH+])O.[CH3:20][OH2+:10] 10=20;20,21=21
197

CCO[C:20](=[O:21])[C@H](C)C(=[OH+])O.[OH2:10]>>CCO[C:20]([C@H](C)C(=[OH+])O)([OH2+:10])[O-:21]

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > π^*_C=O CCO[C:20](=[O:21])[C@H](C)C(=[OH+])O.[OH2:10]>>CCO[C:20]([C@H](C)C(=[OH+])O)([OH2+:10])[O-:21] 10=20;20,21=21
197

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 8\tsigma\t10\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-O [H:20][C@@:21](C)(C(=[OH+])O)[C:22](=O)[O:23]CC.[OH2:10]>>[H:20][OH2+:10].CC[O-:23].C[C@@:21](=[C:22]=O)C(=[OH+])O 10=20;20,21=21,22;22,23=23
197

CC[O:20][C:21](=O)[C@H](C)C(=[OH+])O.[OH2:10]>>CC[O:20][OH2+:10].C[C@@H]([C-:21]=O)C(=[OH+])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_O-C CC[O:20][C:21](=O)[C@H](C)C(=[OH+])O.[OH2:10]>>CC[O:20][OH2+:10].C[C@@H]([C-:21]=O)C(=[OH+])O 10=20;20,21=21
197

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '12\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_C-C [CH3:20][CH2:21]OC(=O)[C@H](C)C(=[OH+])O.[OH2:10]>>C[C@H](C(=[OH+])O)C(=O)O[CH2-:21].[CH3:20][OH2+:10] 10=20;20,21=21
197

[H:20][CH:21](C)OC(=O)[C@H](C)C(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].C[CH-:21]OC(=O)[C@H](C)C(=[OH+])O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '17\tsigma\t11\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)OC(=O)[C@H](C)C(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].C[CH-:21]OC(=O)[C@H](C)C(=[OH+])O 10=20;20,21=21
197

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t13\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][O+:21]=[C:10]([C@@H](C)C(=O)OCC)[OH:11].O>>[H:20][C:10](=[O:21])[C@@H](C)C(=O)OCC.O.[OH+:11] 10,11=10,20;20,21=21
197

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O+:21]=[C:13]([C@@H:12](C)[C:11](=[O:10])OCC)O.O>>[H:20][O:10][C:11](=[C@H:12]C)OCC.[C+:13](=[O:21])O.O 10,11=10,20;12,13=11,12;20,21=21
197

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@@:11](C)(C(=[O+:21][H:20])O)C(=O)OCC.O>>[H:10][H:20].CCOC(=O)[C@+:11](C)C(=[O:21])O.O 10,11=10,20;20,21=21
197

[H:20][O+:21]=C([C@@H:11](C)[C:10](=O)OCC)O.O>>[H:20][C:10](=O)OCC.C[C@@H+:11]C(=[O:21])O.O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('8\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=C([C@@H:11](C)[C:10](=O)OCC)O.O>>[H:20][C:10](=O)OCC.C[C@@H+:11]C(=[O:21])O.O 10,11=10,20;20,21=21
197

[H:20][O+:21]=C([C@@H](C)[C:11](=[O:10])OCC)O.O>>[H:20][O:10][C+:11]([C@H](C)C(=[O:21])O)OCC.O

[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
π_O=C > σ^*_H-O [H:20][O+:21]=C([C@@H](C)[C:11](=[O:10])OCC)O.O>>[H:20][O:10][C+:11]([C@H](C)C(=[O:21])O)OCC.O 10,11=10,20;20,21=21
197

[H:10][O+:11]=C([C@@H](C)C(=O)OCC)O.[H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.O>>[H:10][H:20].CCOC(=O)[C@H](C)C(=[O:21])O.CCOC(=O)[C@H](C)C(=[O+2:11])O.O

[H:10019][C:10012]([H:10020])([H:10021])[C:10011]([H:10017])([H:10018])[O:10010][C:10008](=[O:10009])[C@@:10005]([H:10006])([C:10004](=[O+:10001][H:10002])[O:10013][H:10022])[C:10007]([H:10014])([H:10015])[H:10016].[H:19][C:12]([H:20])([H:21])[C:11]([H:17])([H:18])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][H:22])[C:7]([H:14])([H:15])[H:16].[H:23][O:3][H:24]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10002\tsigma\t10001\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.CCOC(=O)[C@H](C)C(=[OH+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[OH+])O.CCOC(=O)[C@H](C)C(=[O:21])O 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][O+:11]=C([C@@H](C)C(=O)OCC)O.[H:20][O+:21]=C([C@@H](C)C(=O)OCC)O.O>>[H:10][H:20].CCOC(=O)[C@H](C)C(=[O:21])O.CCOC(=O)[C@H](C)C(=[O+2:11])O.O 10,11=10,20;20,21=21
199

[H:21][O:20]C(=O)[C@@H](C)[C:11](=[O:10])OCC>>[H-:21].CCO[C+:11]1[C@@H](C(=O)[O:20][O:10]1)C

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '2\tsigma\t1\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_O-H [H:21][O:20]C(=O)[C@@H](C)[C:11](=[O:10])OCC>>[H-:21].CCO[C+:11]1[C@@H](C(=O)[O:20][O:10]1)C 10,11=10,20;20,21=21
200

CCO[C:11](=[O:10])[C@H](C)[C:21](=O)[OH:20]>>CCO[C+:11]([C@H](C)[C-:21]=O)[O:10][OH:20]

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '2\tsigma\t3\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_O-C CCO[C:11](=[O:10])[C@H](C)[C:21](=O)[OH:20]>>CCO[C+:11]([C@H](C)[C-:21]=O)[O:10][OH:20] 10,11=10,20;20,21=21
200

CCO[C:11](=[O:10])[C@H:21](C)[C:20](=O)O>>CCO[C+:11]([C@H-:21]C)[O:10][C:20](=O)O

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '3\tsigma\t5\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_C-C CCO[C:11](=[O:10])[C@H:21](C)[C:20](=O)O>>CCO[C+:11]([C@H-:21]C)[O:10][C:20](=O)O 10,11=10,20;20,21=21
200

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '13\tsigma\t9\t2; 5\tsigma\t3\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([C:23](=O)O)[C:11](=[O:10])OCC>>[H:20][O:10][C+:11]([C@@H:22]=[CH2:21])OCC.[C-:23](=O)O 10,11=10,20;20,21=21,22;22,23=23
200

[H:20][CH2:21][C@:22]([H:23])(C(=O)O)[C:11](=[O:10])OCC>>[H-:23].[H:20][O:10][C+:11]([C@@:22](=[CH2:21])C(=O)O)OCC

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '13\tsigma\t9\t2; 5\tsigma\t8\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@:22]([H:23])(C(=O)O)[C:11](=[O:10])OCC>>[H-:23].[H:20][O:10][C+:11]([C@@:22](=[CH2:21])C(=O)O)OCC 10,11=10,20;20,21=21,22;22,23=23
200

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '4\tpi\t3\t2; 5\tsigma\t9\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > π^*_O=C > σ^*_C-C CCO[C:11](=[O:10])[C@H:22]([CH3:23])[C:21](=[O:20])O>>[CH3-:23].CCO[C+:11]1[C@@H:22]=[C:21]([O:20][O:10]1)O 10,11=10,20;20,21=21,22;22,23=23
200

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '8\tsigma\t5\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C [H:20][C@@:21](C)(C(=O)O)[C:11](=[O:10])OCC>>[H:20][O:10][C+:11]([C@-:21](C)C(=O)O)OCC 10,11=10,20;20,21=21
200

CCO[C:11](=[O:10])[C@H:21]([CH3:20])C(=O)O>>CCO[C+:11]([C@H-:21]C(=O)O)[O:10][CH3:20]

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '9\tsigma\t5\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_C-C CCO[C:11](=[O:10])[C@H:21]([CH3:20])C(=O)O>>CCO[C+:11]([C@H-:21]C(=O)O)[O:10][CH3:20] 10,11=10,20;20,21=21
200

[CH3:21][CH2:20]O[C:11](=[O:10])[C@H](C)C(=O)O>>[CH3-:21].C[C@@H]([C+:11]1O[CH2:20][O:10]1)C(=O)O

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '11\tsigma\t12\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_C-C [CH3:21][CH2:20]O[C:11](=[O:10])[C@H](C)C(=O)O>>[CH3-:21].C[C@@H]([C+:11]1O[CH2:20][O:10]1)C(=O)O 10,11=10,20;20,21=21
200

[H:21][CH2:20]CO[C:11](=[O:10])[C@H](C)C(=O)O>>[H-:21].C[C@@H]([C+:11]1[O:10][CH2:20]CO1)C(=O)O

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '12\tsigma\t18\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_C-H [H:21][CH2:20]CO[C:11](=[O:10])[C@H](C)C(=O)O>>[H-:21].C[C@@H]([C+:11]1[O:10][CH2:20]CO1)C(=O)O 10,11=10,20;20,21=21
200

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '18\tsigma\t12\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_H-C [H:20][CH2:21]CO[C:11](=[O:10])[C@H](C)C(=O)O>>[H:20][O:10][C+:11]([C@H](C)C(=O)O)OC[CH2-:21] 10,11=10,20;20,21=21
200

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('4\tsp2\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
n_O > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=[O:10])[C@@H:23](C)[C:24](=O)OCC>>[H:20][O+:10]=[C:22]=[O:21].CCO[C-:24](=[C@H:23]C)=O 10=20;20,21=21,22;22,23=23,24
200

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('9\tsigma\t13\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
σ_C-H > σ^*_H-O > σ^*_C-C > p_C [H:11][CH2:10][C@H:23]([C:22](=O)[O:21][H:20])[C:24](=O)OCC>>[H+:11].[H:20][CH2:10][C@@H:23]=[C-:24](=O)OCC.[C:22](=O)=[O:21] 10,11=10,20;20,21=21,22;22,23=23,24
200

[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tsp2\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O:10][C:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
n_O > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC>>[H:20][O+:10]=[C-:24](=[C@H:23]C)OCC.[C:22](=O)=[O:21] 10=20;20,21=21,22;22,23=23,24
200

CCO[C:20](=O)[C@H:21](C)C(=O)O.CCO[C:11](=[O:10])[C@H](C)C(=O)O>>CCO[C:20](=O)[O:10][C+:11]([C@H](C)C(=O)O)OCC.C[C@@H-:21]C(=O)O

[H:10018][C:10012]([H:10019])([H:10020])[C:10011]([H:10016])([H:10017])[O:10010][C:10006](=[O:10007])[C@@:10005]([H:10008])([C:10003](=[O:10004])[O:10002][H:10001])[C:10009]([H:10013])([H:10014])[H:10015].[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '10006\tsigma\t10005\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC.CCOC(=O)[C@H](C)C(=O)O>>[H:20][O:10][C:24](=[C@H:23]C)OCC.CCOC(=O)[C@H](C)C(=O)O.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > σ^*_C-C CCO[C:20](=O)[C@H:21](C)C(=O)O.CCO[C:11](=[O:10])[C@H](C)C(=O)O>>CCO[C:20](=O)[O:10][C+:11]([C@H](C)C(=O)O)OCC.C[C@@H-:21]C(=O)O 10,11=10,20;20,21=21
201

CCO[C:21](=[O:20])[C@H](C)C(=O)O.CCO[C:11](=[O:10])[C@H](C)C(=O)O>>CCO[C-:21]([C@H](C)C(=O)O)[O:20][O:10][C+:11]([C@H](C)C(=O)O)OCC

[H:10018][C:10012]([H:10019])([H:10020])[C:10011]([H:10016])([H:10017])[O:10010][C:10006](=[O:10007])[C@@:10005]([H:10008])([C:10003](=[O:10004])[O:10002][H:10001])[C:10009]([H:10013])([H:10014])[H:10015].[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('7\tpi\t6\t2', '10007\tpi\t10006\t2')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC.CCOC(=O)[C@H](C)C(=O)O>>[H:20][O:10][C:24](=[C@H:23]C)OCC.CCOC(=O)[C@H](C)C(=O)O.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
π_O=C > π^*_O=C CCO[C:21](=[O:20])[C@H](C)C(=O)O.CCO[C:11](=[O:10])[C@H](C)C(=O)O>>CCO[C-:21]([C@H](C)C(=O)O)[O:20][O:10][C+:11]([C@H](C)C(=O)O)OCC 10,11=10,20;20,21=21
201

[H:11][O:10]C(=O)[C@@H](C)C(=O)OCC.[H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=O)OCC>>[H+:11].[H:20][O:10]C(=O)[C@@H](C)C(=O)OCC.CCO[C-:24](=[C@H:23]C)=O.[C:22](=O)=[O:21]

[H:10018][C:10012]([H:10019])([H:10020])[C:10011]([H:10016])([H:10017])[O:10010][C:10006](=[O:10007])[C@@:10005]([H:10008])([C:10003](=[O:10004])[O:10002][H:10001])[C:10009]([H:10013])([H:10014])[H:10015].[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('10002\tsigma\t10001\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC.CCOC(=O)[C@H](C)C(=O)O>>[H:20][O:10][C:24](=[C@H:23]C)OCC.CCOC(=O)[C@H](C)C(=O)O.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
σ_O-H > σ^*_H-O > σ^*_C-C > p_C [H:11][O:10]C(=O)[C@@H](C)C(=O)OCC.[H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=O)OCC>>[H+:11].[H:20][O:10]C(=O)[C@@H](C)C(=O)OCC.CCO[C-:24](=[C@H:23]C)=O.[C:22](=O)=[O:21] 10,11=10,20;20,21=21,22;22,23=23,24
202

[H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=O)OCC.CCOC(=O)[C@H](C)C(=O)[OH:10]>>[H:20][OH+:10]C(=O)[C@@H](C)C(=O)OCC.CCO[C-:24](=[C@H:23]C)=O.[C:22](=O)=[O:21]

[H:10018][C:10012]([H:10019])([H:10020])[C:10011]([H:10016])([H:10017])[O:10010][C:10006](=[O:10007])[C@@:10005]([H:10008])([C:10003](=[O:10004])[O:10002][H:10001])[C:10009]([H:10013])([H:10014])[H:10015].[H:18][C:12]([H:19])([H:20])[C:11]([H:16])([H:17])[O:10][C:6](=[O:7])[C@@:5]([H:8])([C:3](=[O:4])[O:2][H:1])[C:9]([H:13])([H:14])[H:15]
('7\tpi\t6\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0') ('10002\tsp3\tNone\t2', '1\tsigma\t2\t2; 3\tsigma\t5\t2; 6\tp\tNone\t0')
π_O=C > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=[O:10])OCC.CCOC(=O)[C@H](C)C(=O)O>>[H:20][O:10][C:24](=[C@H:23]C)OCC.CCOC(=O)[C@H](C)C(=O)O.[C:22](=O)=[O:21] 10,24=10,20;20,21=21,22;22,23=23,24
n_O > σ^*_H-O > σ^*_C-C > p_C [H:20][O:21][C:22](=O)[C@@H:23](C)[C:24](=O)OCC.CCOC(=O)[C@H](C)C(=O)[OH:10]>>[H:20][OH+:10]C(=O)[C@@H](C)C(=O)OCC.CCO[C-:24](=[C@H:23]C)=O.[C:22](=O)=[O:21] 10=20;20,21=21,22;22,23=23,24
202

[H:21][OH+:20][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@H](C)[C@@](O)([OH+:20][OH2+:10])OCC

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH+:20][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@H](C)[C@@](O)([OH+:20][OH2+:10])OCC 10=20;20,21=21
203

CCOC(=O)[C@H](C)[C@:21]([OH2+:20])(O)OCC.[OH2:10]>>CCO[C@-:21]([C@@H](C)C(=O)OCC)O.[OH2+:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_O-C CCOC(=O)[C@H](C)[C@:21]([OH2+:20])(O)OCC.[OH2:10]>>CCO[C@-:21]([C@@H](C)C(=O)OCC)O.[OH2+:20][OH2+:10] 10=20;20,21=21
203

[H:20][OH+:21][C@@:22]([C@@H](C)C(=O)OCC)([OH:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@:22](=[OH+:21])[C@@H](C)C(=O)OCC.[OH-:23]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '2\tsigma\t1\t2; 4\tsigma\t13\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O > σ^*_C-O [H:20][OH+:21][C@@:22]([C@@H](C)C(=O)OCC)([OH:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C@@:22](=[OH+:21])[C@@H](C)C(=O)OCC.[OH-:23] 10=20;20,21=21,22;22,23=23
203

CCOC(=O)[C@H:20](C)[C@:21]([OH2+])(O)OCC.[OH2:10]>>CCO[C@-:21]([OH2+])O.CCOC(=O)[C@@H:20](C)[OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H:20](C)[C@:21]([OH2+])(O)OCC.[OH2:10]>>CCO[C@-:21]([OH2+])O.CCOC(=O)[C@@H:20](C)[OH2+:10] 10=20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '5\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][C@:20](C)(C(=O)OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@@:20](C)([C@]([OH2+])(O)OCC)[OH2+:10] 10=20;20,21=21
203

[H:20][CH2:21][C@@:22]([H:23])(C(=O)OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCOC(=O)[C@@:22](=[CH2:21])[C@]([OH2+])(O)OCC

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2; 5\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][C@@:22]([H:23])(C(=O)OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCOC(=O)[C@@:22](=[CH2:21])[C@]([OH2+])(O)OCC 10=20;20,21=21,22;22,23=23
203

[H:23][C@:22](C)([C:21](=[O:20])OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:23].CCO[C:21](=[C@@:22](C)[C@]([OH2+])(O)OCC)[O:20][OH2+:10]

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2; 5\tsigma\t6\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-H [H:23][C@:22](C)([C:21](=[O:20])OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:23].CCO[C:21](=[C@@:22](C)[C@]([OH2+])(O)OCC)[O:20][OH2+:10] 10=20;20,21=21,22;22,23=23
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=O)[C@H:21]([CH3:20])[C@]([OH2+])(O)OCC.[OH2:10]>>CCOC(=O)[C@@H-:21][C@]([OH2+])(O)OCC.[CH3:20][OH2+:10] 10=20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t18\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH2:20][C@@H](C(=O)OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCOC(=O)[C@H]([CH2:20][OH2+:10])[C@]([OH2+])(O)OCC 10=20;20,21=21
203

CCO[C:20](=[O:21])[C@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CCO[C@@]([C@@H](C)[C:20]([OH2+:10])([O-:21])OCC)([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tpi\t9\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > π^*_C=O CCO[C:20](=[O:21])[C@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>CCO[C@@]([C@@H](C)[C:20]([OH2+:10])([O-:21])OCC)([OH2+])O 10=20;20,21=21
203

[H:21][CH:20](C)OC(=O)[C@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCO[C@@]([C@@H](C)C(=O)O[CH:20](C)[OH2+:10])([OH2+])O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '11\tsigma\t21\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_C-H [H:21][CH:20](C)OC(=O)[C@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H-:21].CCO[C@@]([C@@H](C)C(=O)O[CH:20](C)[OH2+:10])([OH2+])O 10=20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t15\t2; 14\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_O-C [H:20][CH:21](C)[O:22][C@@:23]([C@@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@-:23]([OH2+])O.C[CH:21]=[O:22] 10=20;20,21=21,22;22,23=23
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '29\tsigma\t16\t2; 15\tsigma\t27\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-H [H:20][CH2:21][CH:22]([H:23])O[C@@]([C@@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H-:23].[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@]([OH2+])(O)O[CH:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
203

[H:20][CH2:21][C@@H](C(=O)OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H]([CH2-:21])[C@]([OH2+])(O)OCC

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '18\tsigma\t7\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21][C@@H](C(=O)OCC)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H]([CH2-:21])[C@]([OH2+])(O)OCC 10=20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '27\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH:21](C)O[C@@]([C@@H](C)C(=O)OCC)([OH2+])O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@]([OH2+])(O)O[CH-:21]C 10=20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@@:10]([C@@H:11](C)C(=O)OCC)(O)OCC.O>>[H:20][C@:10](O)([OH:21])OCC.CCOC(=O)[C@@H+:11]C.O 10,11=10,20;20,21=21
203

[H:20][OH+:21][C@@:10]([C@@H](C)C(=O)OCC)(O)[O:11]CC.O>>[H:20][C@@:10]([C@@H](C)C(=O)OCC)(O)[OH:21].CC[O+:11].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('4\tsigma\t14\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_C-O > σ^*_H-O [H:20][OH+:21][C@@:10]([C@@H](C)C(=O)OCC)(O)[O:11]CC.O>>[H:20][C@@:10]([C@@H](C)C(=O)OCC)(O)[OH:21].CC[O+:11].O 10,11=10,20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t6\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_C-H > σ^*_H-O [H:11][C@:10](C)(C(=O)OCC)[C@@](O)([OH+:21][H:20])OCC.O>>[H+:11].[H:20][C@:10](C)(C(=O)OCC)[C@@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
203

[H:20][OH+:21][C@@]([C@@H:12]([CH3:13])[C:11](=[O:10])OCC)(O)OCC.O>>[H:20][O:10][C:11](=[C@@H:12][C@@](O)([OH:21])OCC)OCC.[CH3+:13].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][OH+:21][C@@]([C@@H:12]([CH3:13])[C:11](=[O:10])OCC)(O)OCC.O>>[H:20][O:10][C:11](=[C@@H:12][C@@](O)([OH:21])OCC)OCC.[CH3+:13].O 10,11=10,20;12,13=11,12;20,21=21
203

[H:20][OH+:21][C@@]([C@@H](C)C(=[O:10])OCC)(O)OCC.O>>[H:20][O+:10]=C([C@H](C)[C@@](O)([OH:21])OCC)OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=[O:10])OCC)(O)OCC.O>>[H:20][O+:10]=C([C@H](C)[C@@](O)([OH:21])OCC)OCC.O 10=20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 10\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > π_O=C > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)[C:11](=[O:10])[O:12]CC)(O)OCC.O>>[H:20][O:10][C:11](=[O+:12]CC)[C@H](C)[C@@](O)([OH:21])OCC.O 10,11=10,20;12=11;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)O[CH2:10][CH3:11])(O)OCC.O>>[H:20][CH2:10]OC(=O)[C@H](C)[C@@](O)([OH:21])OCC.[CH3+:11].O 10,11=10,20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('14\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)[O:10]CC.O>>[H:20][O+:10](CC)[C@]([C@@H](C)C(=O)OCC)(O)[OH:21].O 10=20;20,21=21
203

[H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)O[CH2:11][CH3:10].O>>[H:20][CH3:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])O[CH2+:11].O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('16\tsigma\t15\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)O[CH2:11][CH3:10].O>>[H:20][CH3:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])O[CH2+:11].O 10,11=10,20;20,21=21
203

[H:10][CH2:11][C@@H](C(=O)OCC)[C@@](O)([OH+:21][H:20])OCC.O>>[H:10][H:20].CCOC(=O)[C@H]([CH2+:11])[C@@](O)([OH:21])OCC.O

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('18\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH2:11][C@@H](C(=O)OCC)[C@@](O)([OH+:21][H:20])OCC.O>>[H:10][H:20].CCOC(=O)[C@H]([CH2+:11])[C@@](O)([OH:21])OCC.O 10,11=10,20;20,21=21
203

[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('32\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC>>[H:20][H:10].CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC.[OH+:11] 10,11=10,20;20,21=21
203

[H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@H](C)[C@]([OH2+:10])(O)OCC.O>>[H:20][OH2+2:10][C@@]([C@@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC.O

[H:10023][C:10012]([H:10024])([H:10025])[C:10011]([H:10021])([H:10022])[O:10010][C:10008](=[O:10009])[C@:10005]([H:10006])([C:10007]([H:10018])([H:10019])[H:10020])[C@:10004]([O:10013][H:10026])([O:10014][C:10015]([H:10027])([H:10028])[C:10016]([H:10029])([H:10030])[H:10031])[O+:10001]([H:10002])[H:10017].[H:23][C:12]([H:24])([H:25])[C:11]([H:21])([H:22])[O:10][C:8](=[O:9])[C@:5]([H:6])([C:7]([H:18])([H:19])[H:20])[C@:4]([O:13][H:26])([O:14][C:15]([H:27])([H:28])[C:16]([H:29])([H:30])[H:31])[O+:1]([H:2])[H:17].[H:32][O:3][H:33]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsp3\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@H](C)[C@]([OH2+])(O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)[C@]([OH2+])(O)OCC.CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][OH+:21][C@@]([C@@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@H](C)[C@]([OH2+:10])(O)OCC.O>>[H:20][OH2+2:10][C@@]([C@@H](C)C(=O)OCC)(O)OCC.CCOC(=O)[C@H](C)[C@@](O)([OH:21])OCC.O 10=20;20,21=21
205

CCO[C:20](=[OH+:21])[C@@H](C)C(=O)OCC.[OH2:10]>>CCOC(=O)[C@H](C)[C:20]([OH2+:10])([OH:21])OCC

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tpi\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > π^*_C=O CCO[C:20](=[OH+:21])[C@@H](C)C(=O)OCC.[OH2:10]>>CCOC(=O)[C@H](C)[C:20]([OH2+:10])([OH:21])OCC 10=20;20,21=21
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '4\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCO[C:20](=[OH+])[C@@H:21](C)C(=O)OCC.[OH2:10]>>CCOC(=O)[C@H-:21]C.CCO[C:20](=[OH+])[OH2+:10] 10=20;20,21=21
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22]([C:23](=[OH+])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=[OH+].CCOC(=O)[C@@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
206

CCO[C:23](=[OH+])[C@@H:22](C)[C:21](=[O:20])OCC.[OH2:10]>>CCO[C-:23]=[OH+].CCO[C:21](=[C@@H:22]C)[O:20][OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '9\tpi\t8\t2; 5\tsigma\t4\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > π^*_O=C > σ^*_C-C CCO[C:23](=[OH+])[C@@H:22](C)[C:21](=[O:20])OCC.[OH2:10]>>CCO[C-:23]=[OH+].CCO[C:21](=[C@@H:22]C)[O:20][OH2+:10] 10=20;20,21=21,22;22,23=23
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '16\tsigma\t7\t2; 5\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > σ^*_C-C [H:20][CH2:21][C@H:22](C(=[OH+])OCC)[C:23](=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C-:23]=O.CCOC(=[OH+])[C@@H:22]=[CH2:21] 10=20;20,21=21,22;22,23=23
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][C@@:21](C)(C(=[OH+])OCC)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@@-:21](C)C(=O)OCC 10=20;20,21=21
206

CCOC(=[OH+])[C@@H:21]([CH3:20])C(=O)OCC.[OH2:10]>>CCOC(=[OH+])[C@@H-:21]C(=O)OCC.[CH3:20][OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '7\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=[OH+])[C@@H:21]([CH3:20])C(=O)OCC.[OH2:10]>>CCOC(=[OH+])[C@@H-:21]C(=O)OCC.[CH3:20][OH2+:10] 10=20;20,21=21
206

CCOC(=[OH+])[C@@H:21](C)[C:20](=O)OCC.[OH2:10]>>CCOC(=[OH+])[C@H-:21]C.CCO[C:20](=O)[OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '8\tsigma\t5\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_C-C CCOC(=[OH+])[C@@H:21](C)[C:20](=O)OCC.[OH2:10]>>CCOC(=[OH+])[C@H-:21]C.CCO[C:20](=O)[OH2+:10] 10=20;20,21=21
206

[H:20][C@@:21](C)(C(=[OH+])OCC)[C:22](=[O:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C:22](=[C@:21](C)C(=[OH+])OCC)[O-:23]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '6\tsigma\t5\t2; 8\tpi\t9\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C > π^*_C=O [H:20][C@@:21](C)(C(=[OH+])OCC)[C:22](=[O:23])OCC.[OH2:10]>>[H:20][OH2+:10].CCO[C:22](=[C@:21](C)C(=[OH+])OCC)[O-:23] 10=20;20,21=21,22;22,23=23
206

CCOC(=[OH+])[C@@H](C)[C:21](=O)[O:20]CC.[OH2:10]>>CCOC(=[OH+])[C@@H](C)[C-:21]=O.CC[O:20][OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10\tsigma\t8\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_O-C CCOC(=[OH+])[C@@H](C)[C:21](=O)[O:20]CC.[OH2:10]>>CCOC(=[OH+])[C@@H](C)[C-:21]=O.CC[O:20][OH2+:10] 10=20;20,21=21
206

C[CH2:23][O:22][C:21](=[OH+:20])[C@@H](C)C(=O)OCC.[OH2:10]>>C[CH2-:23].CCOC(=O)[C@H](C)[C:21](=[O:22])[OH+:20][OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '1\tpi\t4\t2; 13\tsigma\t14\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > π^*_O=C > σ^*_O-C C[CH2:23][O:22][C:21](=[OH+:20])[C@@H](C)C(=O)OCC.[OH2:10]>>C[CH2-:23].CCOC(=O)[C@H](C)[C:21](=[O:22])[OH+:20][OH2+:10] 10=20;20,21=21,22;22,23=23
206

[CH3:21][CH2:20]OC(=[OH+])[C@@H](C)C(=O)OCC.[OH2:10]>>[CH3-:21].CCOC(=O)[C@H](C)C(=[OH+])O[CH2:20][OH2+:10]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '14\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][CH2:20]OC(=[OH+])[C@@H](C)C(=O)OCC.[OH2:10]>>[CH3-:21].CCOC(=O)[C@H](C)C(=[OH+])O[CH2:20][OH2+:10] 10=20;20,21=21
206

[H:20][CH2:21]COC(=[OH+])[C@@H](C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[OH+])OC[CH2-:21]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '26\tsigma\t15\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]COC(=[OH+])[C@@H](C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[OH+])OC[CH2-:21] 10=20;20,21=21
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=[C:11]([C@@H:10](C)C(=O)OCC)OCC.O>>[H][C@:10]([H:20])(C)C(=O)OCC.CCO[C+:11]=[O:21].O 10,11=10,20;20,21=21
206

[H:20][O+:21]=[C:13]([C@@H:12](C)[C:11](=[O:10])OCC)OCC.O>>[H:20][O:10][C:11](=[C@H:12]C)OCC.CCO[C+:13]=[O:21].O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t4\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O+:21]=[C:13]([C@@H:12](C)[C:11](=[O:10])OCC)OCC.O>>[H:20][O:10][C:11](=[C@H:12]C)OCC.CCO[C+:13]=[O:21].O 10,11=10,20;12,13=11,12;20,21=21
206

[H:20][O+:21]=C([C@@H:10]([CH3:11])C(=O)OCC)OCC.O>>[H][C@@:10]([H:20])(C(=O)OCC)C(=[O:21])OCC.[CH3+:11].O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('5\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=C([C@@H:10]([CH3:11])C(=O)OCC)OCC.O>>[H][C@@:10]([H:20])(C(=O)OCC)C(=[O:21])OCC.[CH3+:11].O 10,11=10,20;20,21=21
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tpi\t8\t2; 5\tsigma\t7\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > π_O=C > σ^*_H-O [H:20][O+:21]=C([C@@H:12]([CH3:13])[C:11](=[O:10])OCC)OCC.O>>[H:20][O:10][C:11](=[C@H:12]C(=[O:21])OCC)OCC.[CH3+:13].O 10,11=10,20;12,13=11,12;20,21=21
206

[H:10][C@:11](C)(C(=O)OCC)C(=[O+:21][H:20])OCC.O>>[H:10][H:20].CCOC(=O)[C@+:11](C)C(=[O:21])OCC.O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('6\tsigma\t5\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][C@:11](C)(C(=O)OCC)C(=[O+:21][H:20])OCC.O>>[H:10][H:20].CCOC(=O)[C@+:11](C)C(=[O:21])OCC.O 10,11=10,20;20,21=21
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('9\tsp2\tNone\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=[O:10])OCC)OCC.O>>[H:20][O+:10]=C([C@H](C)C(=[O:21])OCC)OCC.O 10=20;20,21=21
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('11\tsigma\t12\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_C-C > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)O[CH2:10][CH3:11])OCC.O>>[H:20][CH2:10]OC(=O)[C@H](C)C(=[O:21])OCC.[CH3+:11].O 10,11=10,20;20,21=21
206

[H:10][CH:11](C)OC(=O)[C@H](C)C(=[O+:21][H:20])OCC.O>>[H:10][H:20].CCOC(=[O:21])[C@@H](C)C(=O)O[CH+:11]C.O

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('19\tsigma\t11\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_H-C > σ^*_H-O [H:10][CH:11](C)OC(=O)[C@H](C)C(=[O+:21][H:20])OCC.O>>[H:10][H:20].CCOC(=[O:21])[C@@H](C)C(=O)O[CH+:11]C.O 10,11=10,20;20,21=21
206

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('29\tsigma\t3\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_H-O > σ^*_H-O [H:10][OH:11].[H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC>>[H:20][H:10].CCOC(=O)[C@H](C)C(=[O:21])OCC.[OH+:11] 10,11=10,20;20,21=21
206

[H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC.O

[H:21][OH:20].CCOC(=[OH+])[C@@H](C)C(=O)OCC.[OH2:10]>>[H-:21].CCOC(=[OH+])[C@@H](C)C(=O)OCC.[OH2+:10][OH:20]

[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:10029][O:10003][H:10030].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('3\tsp3\tNone\t2', '10003\tsigma\t10029\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.O.[OH2:10]>>[H:20][OH2+:10].CCOC(=O)[C@H](C)C(=[O:21])OCC.O 10=20;20,21=21
n_O > σ^*_O-H [H:21][OH:20].CCOC(=[OH+])[C@@H](C)C(=O)OCC.[OH2:10]>>[H-:21].CCOC(=[OH+])[C@@H](C)C(=O)OCC.[OH2+:10][OH:20] 10=20;20,21=21
207

[H:10021][C:10012]([H:10022])([H:10023])[C:10011]([H:10019])([H:10020])[O:10010][C:10008](=[O:10009])[C@@:10005]([H:10006])([C:10004](=[O+:10001][H:10002])[O:10013][C:10014]([H:10024])([H:10025])[C:10015]([H:10026])([H:10027])[H:10028])[C:10007]([H:10016])([H:10017])[H:10018].[H:21][C:12]([H:22])([H:23])[C:11]([H:19])([H:20])[O:10][C:8](=[O:9])[C@@:5]([H:6])([C:4](=[O+:1][H:2])[O:13][C:14]([H:24])([H:25])[C:15]([H:26])([H:27])[H:28])[C:7]([H:16])([H:17])[H:18].[H:29][O:3][H:30]
('3\tsp3\tNone\t2', '2\tsigma\t1\t2') ('10001\tsigma\t10002\t2', '2\tsigma\t1\t2')
n_O > σ^*_H-O [H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.CCOC(=[OH+])[C@@H](C)C(=O)OCC.[OH2:10]>>[H:20][OH2+:10].CCOC(=[OH+])[C@@H](C)C(=O)OCC.CCOC(=O)[C@H](C)C(=[O:21])OCC 10=20;20,21=21
σ_O-H > σ^*_H-O [H:11][O+:10]=C([C@@H](C)C(=O)OCC)OCC.[H:20][O+:21]=C([C@@H](C)C(=O)OCC)OCC.O>>[H+:11].[H:20][O+:10]=C([C@@H](C)C(=O)OCC)OCC.CCOC(=O)[C@H](C)C(=[O:21])OCC.O 10,11=10,20;20,21=21
208

[H:21][CH2:20]C(=O)[Cl:10].[Al](Cl)(Cl)Cl>>[H-:21].[CH2:20]1C(=O)[Cl+:10]1.[Al](Cl)(Cl)Cl

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('2\tsp3\tNone\t2', '1\tsigma\t9\t2')
n_Cl > p_Al CC(=O)[Cl:10].[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl 10=20
n_Cl > σ^*_C-H [H:21][CH2:20]C(=O)[Cl:10].[Al](Cl)(Cl)Cl>>[H-:21].[CH2:20]1C(=O)[Cl+:10]1.[Al](Cl)(Cl)Cl 10=20;20,21=21
209

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

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('2\tsp3\tNone\t2', '4\tpi\t3\t2; 1\tsigma\t9\t2')
n_Cl > p_Al CC(=O)[Cl:10].[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl 10=20
n_Cl > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[Cl:10].[Al](Cl)(Cl)Cl>>[H-:23].[CH2:22]=[C:21]1[O:20][Cl+:10]1.[Al](Cl)(Cl)Cl 10=20;20,21=21,22;22,23=23
209

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

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('2\tsp3\tNone\t2', '3\tpi\t4\t2')
n_Cl > p_Al CC(=O)[Cl:10].[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl 10=20
n_Cl > π^*_C=O C[C:20](=[O:21])[Cl:10].[Al](Cl)(Cl)Cl>>C[C:20](=[Cl+:10])[O-:21].[Al](Cl)(Cl)Cl 10=20;20,21=21
209

[CH3:10][C:11](=O)Cl.[Al:20](Cl)(Cl)Cl>>[CH3:10][Al-:20](Cl)(Cl)Cl.[C+:11](=O)Cl

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('1\tsigma\t3\t2', '5\tp\tNone\t0')
n_Cl > p_Al CC(=O)[Cl:10].[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl 10=20
σ_C-C > p_Al [CH3:10][C:11](=O)Cl.[Al:20](Cl)(Cl)Cl>>[CH3:10][Al-:20](Cl)(Cl)Cl.[C+:11](=O)Cl 10,11=10,20
209

[H:11][CH2:10]C(=O)Cl.[Al:20](Cl)(Cl)Cl>>[H+:11].[CH2:10](C(=O)Cl)[Al-:20](Cl)(Cl)Cl

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('1\tsigma\t9\t2', '5\tp\tNone\t0')
n_Cl > p_Al CC(=O)[Cl:10].[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl 10=20
σ_C-H > p_Al [H:11][CH2:10]C(=O)Cl.[Al:20](Cl)(Cl)Cl>>[H+:11].[CH2:10](C(=O)Cl)[Al-:20](Cl)(Cl)Cl 10,11=10,20
209

[CH3:11][C:10](=O)Cl.[Al:20](Cl)(Cl)Cl>>[CH3+:11].[C:10](=O)([Al-:20](Cl)(Cl)Cl)Cl

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('3\tsigma\t1\t2', '5\tp\tNone\t0')
n_Cl > p_Al CC(=O)[Cl:10].[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl 10=20
σ_C-C > p_Al [CH3:11][C:10](=O)Cl.[Al:20](Cl)(Cl)Cl>>[CH3+:11].[C:10](=O)([Al-:20](Cl)(Cl)Cl)Cl 10,11=10,20
209

C[C:10](=[O:11])Cl.[Al:20](Cl)(Cl)Cl>>C[C:10]([O+:11])([Al-:20](Cl)(Cl)Cl)Cl

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('3\tpi\t4\t2', '5\tp\tNone\t0')
n_Cl > p_Al CC(=O)[Cl:10].[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl 10=20
π_C=O > p_Al C[C:10](=[O:11])Cl.[Al:20](Cl)(Cl)Cl>>C[C:10]([O+:11])([Al-:20](Cl)(Cl)Cl)Cl 10,11=10,20
209

C[C:10](=O)[Cl:11].[Al:20](Cl)(Cl)Cl>>C[C:10](=O)[Al-:20](Cl)(Cl)Cl.[Cl+:11]

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('3\tsigma\t2\t2', '5\tp\tNone\t0')
n_Cl > p_Al CC(=O)[Cl:10].[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl 10=20
σ_C-Cl > p_Al C[C:10](=O)[Cl:11].[Al:20](Cl)(Cl)Cl>>C[C:10](=O)[Al-:20](Cl)(Cl)Cl.[Cl+:11] 10,11=10,20
209

CC(=O)[Cl:10].[Al](Cl)(Cl)Cl.[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl.[Al](Cl)(Cl)Cl

CC(=O)Cl.[Al:10]([Cl:11])(Cl)Cl.[Al:20](Cl)(Cl)Cl>>CC(=O)Cl.[Al:10]([Al-:20](Cl)(Cl)Cl)(Cl)Cl.[Cl+:11]

[H:9][C:1]([H:10])([H:11])[C:3](=[O:4])[Cl:2].[Al:10005]([Cl:10006])([Cl:10007])[Cl:10008].[Al:5]([Cl:6])([Cl:7])[Cl:8]
('2\tsp3\tNone\t2', '5\tp\tNone\t0') ('10005\tsigma\t10006\t2', '5\tp\tNone\t0')
n_Cl > p_Al CC(=O)[Cl:10].[Al](Cl)(Cl)Cl.[Al:20](Cl)(Cl)Cl>>CC(=O)[Cl+:10][Al-:20](Cl)(Cl)Cl.[Al](Cl)(Cl)Cl 10=20
σ_Al-Cl > p_Al CC(=O)Cl.[Al:10]([Cl:11])(Cl)Cl.[Al:20](Cl)(Cl)Cl>>CC(=O)Cl.[Al:10]([Al-:20](Cl)(Cl)Cl)(Cl)Cl.[Cl+:11] 10,11=10,20
211

C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].[Al-]([Cl:21])(Cl)(Cl)Cl

[CH3:21][C:20](=[O:10])[Cl+][Al-](Cl)(Cl)Cl>>[CH3-:21].[C:20](#[O+:10])[Cl+][Al-](Cl)(Cl)Cl

[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('10\tsp2\tNone\t2', '1\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_C-C [CH3:21][C:20](=[O:10])[Cl+][Al-](Cl)(Cl)Cl>>[CH3-:21].[C:20](#[O+:10])[Cl+][Al-](Cl)(Cl)Cl 10=20;20,21=21
212

CC(=[O:10])[Cl+][Al-:21]([Cl:20])(Cl)Cl>>CC(=[O+:10][Cl:20])[Cl+][Al-2:21](Cl)Cl

[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('10\tsp2\tNone\t2', '5\tsigma\t4\t2')
n_O > σ^*_C-Cl C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_Cl-Al CC(=[O:10])[Cl+][Al-:21]([Cl:20])(Cl)Cl>>CC(=[O+:10][Cl:20])[Cl+][Al-2:21](Cl)Cl 10=20;20,21=21
212

[H:20][CH2:21]C(=[O:10])[Cl+][Al-](Cl)(Cl)Cl>>[H:20][O+:10]=C([CH2-:21])[Cl+][Al-](Cl)(Cl)Cl

[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('10\tsp2\tNone\t2', '8\tsigma\t3\t2')
n_O > σ^*_C-Cl C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > σ^*_H-C [H:20][CH2:21]C(=[O:10])[Cl+][Al-](Cl)(Cl)Cl>>[H:20][O+:10]=C([CH2-:21])[Cl+][Al-](Cl)(Cl)Cl 10=20;20,21=21
212

[H:11][CH2:10][C:20](=O)[Cl+:21][Al-](Cl)(Cl)Cl>>[H+:11].[CH2:10]=[C:20]=O.[Al-]([Cl:21])(Cl)(Cl)Cl

[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('3\tsigma\t8\t2', '1\tsigma\t2\t2')
n_O > σ^*_C-Cl C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-H > σ^*_C-Cl [H:11][CH2:10][C:20](=O)[Cl+:21][Al-](Cl)(Cl)Cl>>[H+:11].[CH2:10]=[C:20]=O.[Al-]([Cl:21])(Cl)(Cl)Cl 10,11=10,20;20,21=21
212

C[C:20](=O)[Cl+:21][Al-:10]([Cl:11])(Cl)Cl>>C[C:20](=O)[Al-:10]([Cl:21])(Cl)Cl.[Cl+:11]

[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('4\tsigma\t5\t2', '1\tsigma\t2\t2')
n_O > σ^*_C-Cl C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_Al-Cl > σ^*_C-Cl C[C:20](=O)[Cl+:21][Al-:10]([Cl:11])(Cl)Cl>>C[C:20](=O)[Al-:10]([Cl:21])(Cl)Cl.[Cl+:11] 10,11=10,20;20,21=21
212

C[C:20](=O)[Cl+:21][Al-]([Cl:10])(Cl)Cl>>C[C:20](=O)[Cl+:10][Al-]([Cl:21])(Cl)Cl

[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('5\tsp3\tNone\t2', '1\tsigma\t2\t2')
n_O > σ^*_C-Cl C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
n_Cl > σ^*_C-Cl C[C:20](=O)[Cl+:21][Al-]([Cl:10])(Cl)Cl>>C[C:20](=O)[Cl+:10][Al-]([Cl:21])(Cl)Cl 10=20;20,21=21
212

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

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

[H:10008][C:10003]([H:10009])([H:10011])[C:10001](=[O:10010])[Cl+:10002][Al-:10004]([Cl:10005])([Cl:10006])[Cl:10007].[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('10\tsp2\tNone\t2', '10010\tpi\t10001\t2')
n_O > σ^*_C-Cl CC(=O)[Cl+][Al-](Cl)(Cl)Cl.C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].CC(=O)[Cl+][Al-](Cl)(Cl)Cl.[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
n_O > π^*_O=C C[C:21](=[O:20])[Cl+][Al-](Cl)(Cl)Cl.CC(=[O:10])[Cl+][Al-](Cl)(Cl)Cl>>C[C-:21]([O:20][O+:10]=C(C)[Cl+][Al-](Cl)(Cl)Cl)[Cl+][Al-](Cl)(Cl)Cl 10=20;20,21=21
213

C[C:10](=O)[Cl+:11][Al-](Cl)(Cl)Cl.C[C:20](=O)[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:10](=O)[C:20](=O)C.[Al-]([Cl:21])(Cl)(Cl)Cl.[Al-](Cl)(Cl)(Cl)[Cl+2:11]

[H:10008][C:10003]([H:10009])([H:10011])[C:10001](=[O:10010])[Cl+:10002][Al-:10004]([Cl:10005])([Cl:10006])[Cl:10007].[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('10001\tsigma\t10002\t2', '1\tsigma\t2\t2')
n_O > σ^*_C-Cl CC(=O)[Cl+][Al-](Cl)(Cl)Cl.C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].CC(=O)[Cl+][Al-](Cl)(Cl)Cl.[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_C-Cl > σ^*_C-Cl C[C:10](=O)[Cl+:11][Al-](Cl)(Cl)Cl.C[C:20](=O)[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:10](=O)[C:20](=O)C.[Al-]([Cl:21])(Cl)(Cl)Cl.[Al-](Cl)(Cl)(Cl)[Cl+2:11] 10,11=10,20;20,21=21
214

C[C:11](=[O:10])[Cl+:12][Al-:13](Cl)(Cl)Cl.C[C:20](=O)[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20](=O)[O:10][C:11](=[Cl+:12])C.[Al:13](Cl)(Cl)Cl.[Al-]([Cl:21])(Cl)(Cl)Cl

[H:10008][C:10003]([H:10009])([H:10011])[C:10001](=[O:10010])[Cl+:10002][Al-:10004]([Cl:10005])([Cl:10006])[Cl:10007].[H:8][C:3]([H:9])([H:11])[C:1](=[O:10])[Cl+:2][Al-:4]([Cl:5])([Cl:6])[Cl:7]
('10\tsp2\tNone\t2', '1\tsigma\t2\t2') ('10010\tpi\t10001\t2; 10002\tsigma\t10004\t2', '1\tsigma\t2\t2')
n_O > σ^*_C-Cl CC(=O)[Cl+][Al-](Cl)(Cl)Cl.C[C:20](=[O:10])[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20]#[O+:10].CC(=O)[Cl+][Al-](Cl)(Cl)Cl.[Al-]([Cl:21])(Cl)(Cl)Cl 10=20;20,21=21
σ_Cl-Al > π_O=C > σ^*_C-Cl C[C:11](=[O:10])[Cl+:12][Al-:13](Cl)(Cl)Cl.C[C:20](=O)[Cl+:21][Al-](Cl)(Cl)Cl>>C[C:20](=O)[O:10][C:11](=[Cl+:12])C.[Al:13](Cl)(Cl)Cl.[Al-]([Cl:21])(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21
214

C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2

[H:23][CH2:22][C+:21]=[O:20].C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H-:23].[CH2:22]=[C+:21][O:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '4\tpi\t5\t2; 3\tsigma\t14\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_O=C > σ^*_C-H [H:23][CH2:22][C+:21]=[O:20].C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H-:23].[CH2:22]=[C+:21][O:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20;20,21=21,22;22,23=23
215

C[C+]=O.C1=C[CH:10]=[C:11]2C=[CH:21][CH:20]=CC2=C1>>C[C+]=O.[CH-:21]=C[C+:11]1[CH:10]2C=CC=C1C=[CH:20]2

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '6\tsigma\t13\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_C-C C[C+]=O.C1=C[CH:10]=[C:11]2C=[CH:21][CH:20]=CC2=C1>>C[C+]=O.[CH-:21]=C[C+:11]1[CH:10]2C=CC=C1C=[CH:20]2 10,11=10,20;20,21=21
215

[H:21][C:20]1=CC2=CC=C[CH:10]=[C:11]2C=C1.C[C+]=O>>[H-:21].C[C+]=O.C1=C[CH:10]2[C:20]3=CC(=C1)[C+:11]2C=C3

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '6\tsigma\t17\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_C-H [H:21][C:20]1=CC2=CC=C[CH:10]=[C:11]2C=C1.C[C+]=O>>[H-:21].C[C+]=O.C1=C[CH:10]2[C:20]3=CC(=C1)[C+:11]2C=C3 10,11=10,20;20,21=21
215

[H:23][C:22]1=CC2=CC=C[CH:10]=[C:11]2[CH:20]=[CH:21]1.C[C+]=O>>[H-:23].C[C+]=O.C1=C[CH:10]2[CH:20]3[C+:11]2C(=C1)C=[C:22]=[CH:21]3

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '12\tpi\t13\t2; 6\tsigma\t17\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC2=CC=C[CH:10]=[C:11]2[CH:20]=[CH:21]1.C[C+]=O>>[H-:23].C[C+]=O.C1=C[CH:10]2[CH:20]3[C+:11]2C(=C1)C=[C:22]=[CH:21]3 10,11=10,20;20,21=21,22;22,23=23
215

C[C+]=O.C1=C[CH:10]=[C:11]2C=C[CH:23]=[CH:22][C:21]2=[CH:20]1>>C[C+]=O.[CH-:23]1C=C[C+:11]2[CH:10]3C=C[CH:20]3[C:21]2=[CH:22]1

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '9\tpi\t8\t2; 7\tpi\t6\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C > π^*_C=C C[C+]=O.C1=C[CH:10]=[C:11]2C=C[CH:23]=[CH:22][C:21]2=[CH:20]1>>C[C+]=O.[CH-:23]1C=C[C+:11]2[CH:10]3C=C[CH:20]3[C:21]2=[CH:22]1 10,11=10,20;20,21=21,22;22,23=23
215

[H:20][C:21]1=[C:22]2[CH:23]=CC=C[C:11]2=[CH:10]C=C1.C[C+]=O>>[H:20][CH:10]1C=C[C:21]#[C:22][C+:11]1C=CC=[CH-:23].C[C+]=O

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '19\tsigma\t9\t2; 8\tsigma\t7\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2[CH:23]=CC=C[C:11]2=[CH:10]C=C1.C[C+]=O>>[H:20][CH:10]1C=C[C:21]#[C:22][C+:11]1C=CC=[CH-:23].C[C+]=O 10,11=10,20;20,21=21,22;22,23=23
215

C[C+]=O.C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21][C:22]2=[CH:23]1>>C[C+]=O.[CH-:23]1C=C[CH:10]2[CH:20]3C=C[C+:11]2[C:22]1=[CH:21]3

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '6\tpi\t7\t2; 8\tpi\t9\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C > π^*_C=C C[C+]=O.C1=C[CH:10]=[C:11]2C=C[CH:20]=[CH:21][C:22]2=[CH:23]1>>C[C+]=O.[CH-:23]1C=C[CH:10]2[CH:20]3C=C[C+:11]2[C:22]1=[CH:21]3 10,11=10,20;20,21=21,22;22,23=23
215

[H:20][C:21]1=CC=C[C:11]2=[CH:10]C=C[CH:23]=[C:22]12.C[C+]=O>>[H:20][CH:10]1C=C[CH-:23][C:22]2=[C:21]=CC=C[C+:11]12.C[C+]=O

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '18\tsigma\t7\t2; 8\tpi\t9\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=C[C:11]2=[CH:10]C=C[CH:23]=[C:22]12.C[C+]=O>>[H:20][CH:10]1C=C[CH-:23][C:22]2=[C:21]=CC=C[C+:11]12.C[C+]=O 10,11=10,20;20,21=21,22;22,23=23
215

[H:23][C:22]1=C2C=CC=C[C:11]2=[CH:10][CH:20]=[CH:21]1.C[C+]=O>>[H-:23].C[C+]=O.C1=CC2=[C:22]=[CH:21][CH:20]=[CH:10][C+:11]2C=C1

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '11\tpi\t10\t2; 9\tsigma\t19\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C > σ^*_C-H [H:23][C:22]1=C2C=CC=C[C:11]2=[CH:10][CH:20]=[CH:21]1.C[C+]=O>>[H-:23].C[C+]=O.C1=CC2=[C:22]=[CH:21][CH:20]=[CH:10][C+:11]2C=C1 10,11=10,20;20,21=21,22;22,23=23
215

[H:23][C:22]1=[C:21]([CH:10]=[C:11]2C=CC=CC2=C1)[H:20].C[C+]=O>>[H-:23].[H:20][CH:10]1[C:21]#[C:22]C=C2[C+:11]1C=CC=C2.C[C+]=O

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '21\tsigma\t11\t2; 10\tsigma\t20\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-H [H:23][C:22]1=[C:21]([CH:10]=[C:11]2C=CC=CC2=C1)[H:20].C[C+]=O>>[H-:23].[H:20][CH:10]1[C:21]#[C:22]C=C2[C+:11]1C=CC=C2.C[C+]=O 10,11=10,20;20,21=21,22;22,23=23
215

C[C+]=O.[CH:21]1=[CH:20][CH:10]=[C:11]2C=CC=CC2=C1>>C[C+]=O.[CH-:21]1[CH:20]=[CH:10][C+:11]2C=CC=CC2=C1

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '11\tpi\t10\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π^*_C=C C[C+]=O.[CH:21]1=[CH:20][CH:10]=[C:11]2C=CC=CC2=C1>>C[C+]=O.[CH-:21]1[CH:20]=[CH:10][C+:11]2C=CC=CC2=C1 10,11=10,20;20,21=21
215

[H:21][C:20]1=CC=CC2=CC=C[CH:10]=[C:11]12.C[C+]=O>>[H-:21].C[C+]=O.C1=C[CH:10]2[C:20]3=CC=CC(=C1)[C+:11]23

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '12\tsigma\t23\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_C-H [H:21][C:20]1=CC=CC2=CC=C[CH:10]=[C:11]12.C[C+]=O>>[H-:21].C[C+]=O.C1=C[CH:10]2[C:20]3=CC=CC(=C1)[C+:11]23 10,11=10,20;20,21=21
215

[H:20][C:21]1=[C:22]([C:11]2=[CH:10]C=CC=C2C=C1)[H:23].C[C+]=O>>[H-:23].[H:20][CH:10]1C=CC=C2[C+:11]1[C:22]#[C:21]C=C2.C[C+]=O

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '24\tsigma\t13\t2; 12\tsigma\t23\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-H [H:20][C:21]1=[C:22]([C:11]2=[CH:10]C=CC=C2C=C1)[H:23].C[C+]=O>>[H-:23].[H:20][CH:10]1C=CC=C2[C+:11]1[C:22]#[C:21]C=C2.C[C+]=O 10,11=10,20;20,21=21,22;22,23=23
215

[H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[CH:10]=[C:11]12.C[C+]=O>>[H:20][CH:10]1C=CC=C([C+:11]1[C:21]#[CH:22])C=[CH-:23].C[C+]=O

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '23\tsigma\t12\t2; 13\tsigma\t6\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=CC2=CC=C[CH:10]=[C:11]12.C[C+]=O>>[H:20][CH:10]1C=CC=C([C+:11]1[C:21]#[CH:22])C=[CH-:23].C[C+]=O 10,11=10,20;20,21=21,22;22,23=23
215

[H:21][C:20]1=C[C:11]2=[CH:10]C=CC=C2C=C1.C[C+]=O>>[H-:21].C[C+]=O.C1=C[CH:10]2[C:20]3=C[C+:11]2C(=C1)C=C3

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '13\tsigma\t24\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_C-H [H:21][C:20]1=C[C:11]2=[CH:10]C=CC=C2C=C1.C[C+]=O>>[H-:21].C[C+]=O.C1=C[CH:10]2[C:20]3=C[C+:11]2C(=C1)C=C3 10,11=10,20;20,21=21
215

[H:20][C:21]1=C[CH:10]=[C:11]2C=CC=CC2=C1.C[C+]=O>>[H:20][CH:10]1C=[C-:21]C=C2[C+:11]1C=CC=C2.C[C+]=O

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '20\tsigma\t10\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C [H:20][C:21]1=C[CH:10]=[C:11]2C=CC=CC2=C1.C[C+]=O>>[H:20][CH:10]1C=[C-:21]C=C2[C+:11]1C=CC=C2.C[C+]=O 10,11=10,20;20,21=21
215

[H:20][C:21]1=C[C:11]2=[CH:10]C=CC=C2C=C1.C[C+]=O>>[H:20][CH:10]1C=CC=C2[C+:11]1C=[C-:21]C=C2.C[C+]=O

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '24\tsigma\t13\t2')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > σ^*_H-C [H:20][C:21]1=C[C:11]2=[CH:10]C=CC=C2C=C1.C[C+]=O>>[H:20][CH:10]1C=CC=C2[C+:11]1C=[C-:21]C=C2.C[C+]=O 10,11=10,20;20,21=21
215

C[C+:20]=O.C1=CC=C2[CH:10]=[CH:11][CH:12]=[CH:13]C2=C1>>C[C:20](=O)[CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=CC=C12

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('12\tpi\t13\t2; 6\tpi\t7\t2', '5\tp\tNone\t0')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π_C=C > p_C C[C+:20]=O.C1=CC=C2[CH:10]=[CH:11][CH:12]=[CH:13]C2=C1>>C[C:20](=O)[CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=CC=C12 10,11=10,20;12,13=11,12
215

C[C+:20]=O.C1=CC=C2C=C[CH:11]=[CH:10]C2=C1>>C[C:20](=O)[CH:10]1[CH+:11]C=CC2=CC=CC=C12

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('7\tpi\t6\t2', '5\tp\tNone\t0')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > p_C C[C+:20]=O.C1=CC=C2C=C[CH:11]=[CH:10]C2=C1>>C[C:20](=O)[CH:10]1[CH+:11]C=CC2=CC=CC=C12 10,11=10,20
215

C[C+:20]=O.C1=CC=C2C=CC=[CH:10][C:11]2=C1>>C[C:20](=O)[CH:10]=CC=CC1=CC=CC=[C+:11]1

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('7\tsigma\t8\t2', '5\tp\tNone\t0')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-C > p_C C[C+:20]=O.C1=CC=C2C=CC=[CH:10][C:11]2=C1>>C[C:20](=O)[CH:10]=CC=CC1=CC=CC=[C+:11]1 10,11=10,20
215

C[C+:20]=O.C1=CC=C2C=CC=[CH:11][C:10]2=C1>>C[C:20](=O)[C:10]1=CC=CC=C1C=CC=[CH+:11]

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('8\tsigma\t7\t2', '5\tp\tNone\t0')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-C > p_C C[C+:20]=O.C1=CC=C2C=CC=[CH:11][C:10]2=C1>>C[C:20](=O)[C:10]1=CC=CC=C1C=CC=[CH+:11] 10,11=10,20
215

C[C+:20]=O.C1=CC=[C:11]2C=CC=C[C:10]2=C1>>C[C:20](=O)[C:10]1=CC=CC=[C+:11]C=CC=C1

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('8\tsigma\t1\t2', '5\tp\tNone\t0')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-C > p_C C[C+:20]=O.C1=CC=[C:11]2C=CC=C[C:10]2=C1>>C[C:20](=O)[C:10]1=CC=CC=[C+:11]C=CC=C1 10,11=10,20
215

C[C+:20]=O.[CH:11]1=[CH:10]C=C2C=CC=C[C:13]2=[CH:12]1>>C[C:20](=O)[CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=CC2=C1

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('11\tpi\t10\t2; 9\tpi\t8\t2', '5\tp\tNone\t0')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
π_C=C > π_C=C > p_C C[C+:20]=O.[CH:11]1=[CH:10]C=C2C=CC=C[C:13]2=[CH:12]1>>C[C:20](=O)[CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=CC2=C1 10,11=10,20;12,13=11,12
215

C[C+:20]=O.[CH:10]1=CC=C2C=CC=CC2=[CH:11]1>>C[C:20](=O)[CH:10]=CC=C1C=CC=CC1=[CH+:11]

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('10\tsigma\t9\t2', '5\tp\tNone\t0')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_C-C > p_C C[C+:20]=O.[CH:10]1=CC=C2C=CC=CC2=[CH:11]1>>C[C:20](=O)[CH:10]=CC=C1C=CC=CC1=[CH+:11] 10,11=10,20
215

[H:10][CH2:11][C+:20]=O.C1=CC=C2C=CC=CC2=C1>>[H:10][C:20](=O)[CH2+:11].C1=CC=C2C=CC=CC2=C1

[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('14\tsigma\t3\t2', '5\tp\tNone\t0')
π_C=C > p_C C[C+:20]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2 10,11=10,20
σ_H-C > p_C [H:10][CH2:11][C+:20]=O.C1=CC=C2C=CC=CC2=C1>>[H:10][C:20](=O)[CH2+:11].C1=CC=C2C=CC=CC2=C1 10,11=10,20
215

C[C+:20]=O.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1

C[C+]=O.C1=[CH:21][CH:20]=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C+]=O.[CH-:21]=CC=C1C=CC=CC1=[CH:20][CH:10]2C=CC=C3[C+:11]2C=CC=C3

[H:10020][C:10010]1=[C:10011]([C:10002](=[C:10001]2[C:10012](=[C:10013]([C:10006](=[C:10007]([C:10008]2=[C:10009]1[H:10019])[H:10018])[H:10017])[H:10024])[H:10023])[H:10022])[H:10021].[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10002\tsigma\t10011\t2')
π_C=C > p_C C[C+:20]=O.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1 10,11=10,20
π_C=C > σ^*_C-C C[C+]=O.C1=[CH:21][CH:20]=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C+]=O.[CH-:21]=CC=C1C=CC=CC1=[CH:20][CH:10]2C=CC=C3[C+:11]2C=CC=C3 10,11=10,20;20,21=21
216

C[C+]=O.C1=C[CH:23]=[C:22]2C=CC=C[C:21]2=[CH:20]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C+]=O.[CH-:23]1C=C[CH:20]([C:21]2=[C:22]1C=CC=C2)[CH:10]3C=CC=C4[C+:11]3C=CC=C4

[H:10020][C:10010]1=[C:10011]([C:10002](=[C:10001]2[C:10012](=[C:10013]([C:10006](=[C:10007]([C:10008]2=[C:10009]1[H:10019])[H:10018])[H:10017])[H:10024])[H:10023])[H:10022])[H:10021].[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10009\tpi\t10008\t2; 10001\tpi\t10002\t2')
π_C=C > p_C C[C+:20]=O.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1 10,11=10,20
π_C=C > π^*_C=C > π^*_C=C C[C+]=O.C1=C[CH:23]=[C:22]2C=CC=C[C:21]2=[CH:20]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C+]=O.[CH-:23]1C=C[CH:20]([C:21]2=[C:22]1C=CC=C2)[CH:10]3C=CC=C4[C+:11]3C=CC=C4 10,11=10,20;20,21=21,22;22,23=23
216

[H:20][C:21]1=CC=CC2=CC=C[CH:23]=[C:22]12.C[C+]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C[C+]=O.[CH-:23]1C=CC=C2[C:22]1=[C:21]=CC=C2

[H:10020][C:10010]1=[C:10011]([C:10002](=[C:10001]2[C:10012](=[C:10013]([C:10006](=[C:10007]([C:10008]2=[C:10009]1[H:10019])[H:10018])[H:10017])[H:10024])[H:10023])[H:10022])[H:10021].[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10023\tsigma\t10012\t2; 10001\tpi\t10002\t2')
π_C=C > p_C C[C+:20]=O.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1 10,11=10,20
π_C=C > σ^*_H-C > π^*_C=C [H:20][C:21]1=CC=CC2=CC=C[CH:23]=[C:22]12.C[C+]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C[C+]=O.[CH-:23]1C=CC=C2[C:22]1=[C:21]=CC=C2 10,11=10,20;20,21=21,22;22,23=23
216

[H:20][C:21]1=[C:22]2C=CC=C[C:23]2=CC=C1.C[C+]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C[C+]=O.C1=C[C-:23]=CC=C[C:21]#[C:22]C=C1

[H:10020][C:10010]1=[C:10011]([C:10002](=[C:10001]2[C:10012](=[C:10013]([C:10006](=[C:10007]([C:10008]2=[C:10009]1[H:10019])[H:10018])[H:10017])[H:10024])[H:10023])[H:10022])[H:10021].[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10022\tsigma\t10002\t2; 10001\tsigma\t10008\t2')
π_C=C > p_C C[C+:20]=O.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1 10,11=10,20
π_C=C > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[C:22]2C=CC=C[C:23]2=CC=C1.C[C+]=O.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>[H:20][CH:10]1C=CC=C2[C+:11]1C=CC=C2.C[C+]=O.C1=C[C-:23]=CC=C[C:21]#[C:22]C=C1 10,11=10,20;20,21=21,22;22,23=23
216

C[C+]=O.C1=CC=[C:22]2[CH:23]=CC=C[C:21]2=[CH:20]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C+]=O.[CH-:23]=CC=C[C:21]1=[C:22]=CC=C[CH:20]1[CH:10]2C=CC=C3[C+:11]2C=CC=C3

[H:10020][C:10010]1=[C:10011]([C:10002](=[C:10001]2[C:10012](=[C:10013]([C:10006](=[C:10007]([C:10008]2=[C:10009]1[H:10019])[H:10018])[H:10017])[H:10024])[H:10023])[H:10022])[H:10021].[H:20][C:10]1=[C:11]([C:2](=[C:1]2[C:12](=[C:13]([C:6](=[C:7]([C:8]2=[C:9]1[H:19])[H:18])[H:17])[H:24])[H:23])[H:22])[H:21].[H:14][C:3]([H:15])([H:16])[C+:5]=[O:4]
('2\tpi\t1\t2', '5\tp\tNone\t0') ('2\tpi\t1\t2', '10009\tpi\t10008\t2; 10001\tsigma\t10012\t2')
π_C=C > p_C C[C+:20]=O.C1=CC=C2C=CC=CC2=C1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C:20](=O)[CH:10]1C=CC=C2[C+:11]1C=CC=C2.C1=CC=C2C=CC=CC2=C1 10,11=10,20
π_C=C > π^*_C=C > σ^*_C-C C[C+]=O.C1=CC=[C:22]2[CH:23]=CC=C[C:21]2=[CH:20]1.C1=C[CH:10]=[C:11]2C=CC=CC2=C1>>C[C+]=O.[CH-:23]=CC=C[C:21]1=[C:22]=CC=C[CH:20]1[CH:10]2C=CC=C3[C+:11]2C=CC=C3 10,11=10,20;20,21=21,22;22,23=23
216

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl

CC(=O)[C@H:20]1C=CC=C2[C+:21]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H:20](C=CC=C1C=CC=C[C:21]1)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '2\tsigma\t1\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-C CC(=O)[C@H:20]1C=CC=C2[C+:21]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H:20](C=CC=C1C=CC=C[C:21]1)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

C[C:21](=[O:20])[C@H:22]1C=CC=C2[C+:23]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>C[C:21](=[C@H:22]C=CC=C1C=CC=C[C:23]1)[O:20][Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '15\tpi\t14\t2; 2\tsigma\t1\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_O=C > σ^*_C-C C[C:21](=[O:20])[C@H:22]1C=CC=C2[C+:23]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>C[C:21](=[C@H:22]C=CC=C1C=CC=C[C:23]1)[O:20][Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

CC(=O)[C@H]1[CH:20]=[CH:21]C=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1[CH:20]([CH-:21]C=C2[C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '5\tpi\t6\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C CC(=O)[C@H]1[CH:20]=[CH:21]C=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1[CH:20]([CH-:21]C=C2[C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

[H:20][C@@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[CH:22][CH-:23]C=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '3\tsigma\t2\t2; 5\tpi\t6\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > π^*_C=C [H:20][C@@:21]1([CH:22]=[CH:23]C=C2[C+]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[CH:22][CH-:23]C=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

CC(=O)[C@H]1[CH:23]=[CH:22][CH:21]=[C:20]2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1[CH-:23][CH:22]=[CH:21][C:20]2([C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '7\tpi\t4\t2; 6\tpi\t5\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C > π^*_C=C CC(=O)[C@H]1[CH:23]=[CH:22][CH:21]=[C:20]2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1[CH-:23][CH:22]=[CH:21][C:20]2([C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

[H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C+]2[C@H]1C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]([C:21]#[CH:22])[C+]1C=CC=CC1=[CH-:23].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '20\tsigma\t5\t2; 6\tsigma\t4\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C+]2[C@H]1C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]([C:21]#[CH:22])[C+]1C=CC=CC1=[CH-:23].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

CC(=O)[C@H]1C=[CH:21][CH:20]=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H](C=[CH-:21])[C+]1C=CC=CC1=[CH:20][Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '4\tsigma\t6\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-C CC(=O)[C@H]1C=[CH:21][CH:20]=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H](C=[CH-:21])[C+]1C=CC=CC1=[CH:20][Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

CC(=O)[C@H]1[CH:20]=[CH:21][CH:22]=[C:23]2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1[CH:20]([CH:21]=[CH:22][C-:23]2[C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '5\tpi\t6\t2; 4\tpi\t7\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C > π^*_C=C CC(=O)[C@H]1[CH:20]=[CH:21][CH:22]=[C:23]2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1[CH:20]([CH:21]=[CH:22][C-:23]2[C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

CC(=O)[C@H]1C=C[CH:21]=[C:20]2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=C[CH-:21][C:20]2([C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '7\tpi\t4\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C CC(=O)[C@H]1C=C[CH:21]=[C:20]2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=C[CH-:21][C:20]2([C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

CC(=O)[C@H]1C=C[CH:23]=[C:22]2[C+]1C=C[CH:20]=[CH:21]2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=C[CH-:23][C:22]2=[CH:21][CH:20](C=C[C+]12)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '12\tpi\t13\t2; 7\tpi\t4\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C > π^*_C=C CC(=O)[C@H]1C=C[CH:23]=[C:22]2[C+]1C=C[CH:20]=[CH:21]2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=C[CH-:23][C:22]2=[CH:21][CH:20](C=C[C+]12)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

[H:20][C:21]1=CC=C[C:23]2=CC=C[C@@H]([C+:22]12)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=[C-:23]C=CC=[C:21]=[C+:22]1.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '23\tsigma\t8\t2; 1\tsigma\t7\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=C[C:23]2=CC=C[C@@H]([C+:22]12)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=[C-:23]C=CC=[C:21]=[C+:22]1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

[H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:23]=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C+:22]C(=CC=C1)C=CC=[CH-:23].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tsigma\t8\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > σ^*_C-C [H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:23]=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C+:22]C(=CC=C1)C=CC=[CH-:23].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

CC(=O)[C@H]1C=CC=C2[C+:20]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=CC=C2[C:20]1(C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > p_C CC(=O)[C@H]1C=CC=C2[C+:20]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=CC=C2[C:20]1(C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20
218

[H:20][C:21]1=CC=CC2=CC=C[C@@H]([C+:22]12)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C:22]1=[C:21]=CC=C2.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '23\tsigma\t8\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > p_C [H:20][C:21]1=CC=CC2=CC=C[C@@H]([C+:22]12)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C:22]1=[C:21]=CC=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
218

[H:21][C:20]1=CC=CC2=CC=C[C@@H]([C+]12)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:21].CC(=O)[C@H]1C=CC=C2[C+]1[C:20](=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '8\tsigma\t23\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-H [H:21][C:20]1=CC=CC2=CC=C[C@@H]([C+]12)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:21].CC(=O)[C@H]1C=CC=C2[C+]1[C:20](=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

CC(=O)[C@H]1C=CC=C2[C+]1[CH:21]=[CH:20]C=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=CC=C2[C+]1[CH-:21][CH:20](C=C2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '9\tpi\t8\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C CC(=O)[C@H]1C=CC=C2[C+]1[CH:21]=[CH:20]C=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=CC=C2[C+]1[CH-:21][CH:20](C=C2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

[H:20][C:21]1=[CH:22][C:23]2=CC=C[C@@H]([C+]2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=[C-:23][C+]1C=C[C:21]#[CH:22].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '25\tsigma\t12\t2; 13\tsigma\t7\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C:23]2=CC=C[C@@H]([C+]2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=[C-:23][C+]1C=C[C:21]#[CH:22].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
218

[CH3:20][C:21](=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[CH3:20][Cl:10].C1=CC2=CC=C[C@@H]([C+]2C=C1)[C-:21]=O.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '16\tsigma\t14\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-C [CH3:20][C:21](=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[CH3:20][Cl:10].C1=CC2=CC=C[C@@H]([C+]2C=C1)[C-:21]=O.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

[H:20][C:21]1=CC=CC2=CC=C[C@@H]([C+]12)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1[C-:21]=CC=C2.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '23\tsigma\t8\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C [H:20][C:21]1=CC=CC2=CC=C[C@@H]([C+]12)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1[C-:21]=CC=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

[H:20][C:21]1=C[C+]2[C@H](C=CC=C2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1C=[C-:21]C=C2.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '24\tsigma\t9\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C [H:20][C:21]1=C[C+]2[C@H](C=CC=C2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1C=[C-:21]C=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

[H:20][C:21]1=CC2=CC=C[C@@H]([C+]2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1C=C[C-:21]=C2.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '25\tsigma\t12\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C [H:20][C:21]1=CC2=CC=C[C@@H]([C+]2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1C=C[C-:21]=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

[H:20][CH2:21]C(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].[CH2-:21]C(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '27\tsigma\t16\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C [H:20][CH2:21]C(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].[CH2-:21]C(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
218

[H:20][C@@:21]1([CH:10]=[CH:11]C=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH+:11]C=C2C=CC=C[C:22]2=[C@:21]1C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1([CH:10]=[CH:11]C=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH+:11]C=C2C=CC=C[C:22]2=[C@:21]1C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
218

[H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@@:21]1([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@:21]1C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tsigma\t20\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C:10]1=CC=C2C=CC=C[C+:22]2[C@@:21]1([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:11].[H:20][C:10]1=CC=C2C=CC=C[C:22]2=[C@:21]1C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
218

[H:20][C@@:21]1([CH:11]=[CH:10]C=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1C=C2C=CC=C[C:22]2=[C@:21]([CH+:11]1)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tpi\t5\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1([CH:11]=[CH:10]C=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1C=C2C=CC=C[C:22]2=[C@:21]([CH+:11]1)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
218

[H:13][C:12]1=C[C@:21]([C+:22]2C=CC=C[C:10]2=[CH:11]1)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][C:10]12C=CC=C[C:22]1=[C@:21](C=[C:12]=[CH:11]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('7\tpi\t4\t2; 6\tsigma\t21\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C[C@:21]([C+:22]2C=CC=C[C:10]2=[CH:11]1)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][C:10]12C=CC=C[C:22]1=[C@:21](C=[C:12]=[CH:11]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
218

[H:20][C@@:21]1([CH:10]=[CH:11][CH:12]=[C:13]2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=C[C:22]2=[C@:21]1C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2; 4\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1([CH:10]=[CH:11][CH:12]=[C:13]2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH:11]=[CH:12][C+:13]2C=CC=C[C:22]2=[C@:21]1C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
218

[H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:13]=[CH:12][CH:11]=[CH:10]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][C:22]2=[C@:21](C=CC=C12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tpi\t12\t2; 9\tpi\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:13]=[CH:12][CH:11]=[CH:10]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13][C:22]2=[C@:21](C=CC=C12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
218

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=[CH:11][CH:10]=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]=CC1=CC=C[C@@:21](=[C:22]1C=[CH+:11])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tsigma\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=[CH:11][CH:10]=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]=CC1=CC=C[C@@:21](=[C:22]1C=[CH+:11])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
218

[H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11][CH:12]=[CH:13]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=C[C@@:21](=[C:22]12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 12\tpi\t13\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11][CH:12]=[CH:13]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=C[C@@:21](=[C:22]12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
218

[H:13][C:12]1=CC2=CC=C[C@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@@:21](=[C:22]12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 12\tsigma\t25\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC2=CC=C[C@:21]([C+:22]2[CH:10]=[CH:11]1)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=CC2=CC=C[C@@:21](=[C:22]12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
218

[H:20][C@@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 13\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=C[CH:13]=[CH:12]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[CH:12][CH+:13]C=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
218

[H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@:21]2([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2; 13\tsigma\t26\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=CC=C[C+:22]2[C:11]1=[CH:10]C=C[C@:21]2([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1C=C[C@@:21](=[C:22]2[C:11]1=[C:12]=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
218

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[C:10](=O)[CH3:11].[Al-](Cl)(Cl)(Cl)Cl>>[H:20][C:10](=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[CH3+:11].[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('14\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[C:10](=O)[CH3:11].[Al-](Cl)(Cl)(Cl)Cl>>[H:20][C:10](=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[CH3+:11].[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
218

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-]([Cl:10])(Cl)(Cl)Cl>>[H:20][Cl+:10][Al-](Cl)(Cl)Cl.CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('17\tsp3\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
n_Cl > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-]([Cl:10])(Cl)(Cl)Cl>>[H:20][Cl+:10][Al-](Cl)(Cl)Cl.CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1 10=20;20,21=21,22
218

[H:10][C:11]1=CC2=CC=C[C@:21]([C+:22]2C=C1)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:10][H:20].CC(=O)[C@@:21]1=[C:22]2C=C[C+:11]=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('25\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC2=CC=C[C@:21]([C+:22]2C=C1)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:10][H:20].CC(=O)[C@@:21]1=[C:22]2C=C[C+:11]=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
218

[H:10][CH2:11]C(=O)[C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[H:20].[Al-](Cl)(Cl)(Cl)Cl>>[H:20][H:10].[CH2+:11]C(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('27\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][CH2:11]C(=O)[C@:21]1(C=CC=C2[C+:22]1C=CC=C2)[H:20].[Al-](Cl)(Cl)(Cl)Cl>>[H:20][H:10].[CH2+:11]C(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
218

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl.[Al-](Cl)(Cl)(Cl)Cl

CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:20]([Cl:21])(Cl)(Cl)Cl.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl.[Al-:20](Cl)(Cl)(Cl)[Cl:10].[Cl-:21]

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:10011]([Cl:10017])([Cl:10018])([Cl:10019])[Cl:10010].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '10011\tsigma\t10017\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_Al-Cl CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:20]([Cl:21])(Cl)(Cl)Cl.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl.[Al-:20](Cl)(Cl)(Cl)[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
219

[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl

[H:13][C@@:12]1(C=CC=C2[C+]1C=CC=C2)[C:11](=[O:10])C.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][O:10][C:11](=[C@:12]1C=CC=C2[C+]1C=CC=C2)C.CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:10025][C:10012]1=[C:10013]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[C:10014](=[O:10015])[C:10016]([H:10027])([H:10028])[H:10029])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10015\tpi\t10014\t2; 10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-H > π_O=C > σ^*_H-C > p_C [H:13][C@@:12]1(C=CC=C2[C+]1C=CC=C2)[C:11](=[O:10])C.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][O:10][C:11](=[C@:12]1C=CC=C2[C+]1C=CC=C2)C.CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
220

[H:10][C@@:11]1(C=CC=C2[C+]1C=CC=C2)C(=O)C.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:10][H:20].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.CC(=O)[C@+:11]1C=CC=C2[C+]1C=CC=C2.[Al-](Cl)(Cl)(Cl)Cl

[H:10025][C:10012]1=[C:10013]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[C:10014](=[O:10015])[C:10016]([H:10027])([H:10028])[H:10029])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10003\tsigma\t10002\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]1C=CC=C2[C+]1C=CC=C2.CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C@@:11]1(C=CC=C2[C+]1C=CC=C2)C(=O)C.[H:20][C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:10][H:20].CC(=O)[C@@:21]1=[C:22]2C=CC=CC2=CC=C1.CC(=O)[C@+:11]1C=CC=C2[C+]1C=CC=C2.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
220

[H:20][C:21]1=CC=C2C=CC=C[C+:23]2[C@@H:22]1C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H:22]=[C:21]=CC=C1C=CC=C[C:23]1.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '20\tsigma\t5\t2; 2\tsigma\t1\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > σ^*_C-C [H:20][C:21]1=CC=C2C=CC=C[C+:23]2[C@@H:22]1C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H:22]=[C:21]=CC=C1C=CC=C[C:23]1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
221

CC(=O)[C@@H:21]1[CH:20]=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H-:21][C+]1C=CC=CC1=CC=[CH:20][Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '5\tsigma\t2\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-C CC(=O)[C@@H:21]1[CH:20]=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H-:21][C+]1C=CC=CC1=CC=[CH:20][Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '20\tsigma\t5\t2; 6\tsigma\t4\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][CH:23]=C2C=CC=C[C+]2[C@@H]1C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@H]([C:21]#[CH:22])[C+]1C=CC=CC1=[CH-:23].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
221

[H:21][C:20]1=C[C@H]([C+]2C=CC=CC2=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:21].CC(=O)[C@@H]1C=[C:20](C=C2[C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '6\tsigma\t21\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-H [H:21][C:20]1=C[C@H]([C+]2C=CC=CC2=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:21].CC(=O)[C@@H]1C=[C:20](C=C2[C+]1C=CC=C2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

CC(=O)[C@@H]1C=CC=[C:20]2[C+:21]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H]1C=CC=[C:20](C=CC=C[C:21]1)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '7\tsigma\t1\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-C CC(=O)[C@@H]1C=CC=[C:20]2[C+:21]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H]1C=CC=[C:20](C=CC=C[C:21]1)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

CC(=O)[C@@H:23]1C=C[CH:20]=[C:21]2[C+:22]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H-:23]C=C[CH:20]([C:21]1=[C+:22]C=CC=C1)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '4\tpi\t7\t2; 1\tsigma\t2\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C > σ^*_C-C CC(=O)[C@@H:23]1C=C[CH:20]=[C:21]2[C+:22]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@H-:23]C=C[CH:20]([C:21]1=[C+:22]C=CC=C1)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
221

CC(=O)[C@@H]1C=CC=C2[C+:20]1[CH:21]=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H]1C=CC=C([C+:20]1[Cl:10])C=CC=[CH-:21].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '1\tsigma\t8\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-C CC(=O)[C@@H]1C=CC=C2[C+:20]1[CH:21]=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H]1C=CC=C([C+:20]1[Cl:10])C=CC=[CH-:21].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

[H:20][C:21]1=[CH:22][C+:23]2[C@@H](C=CC=C2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=C([C:23]1)C=C[C:21]#[CH:22].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '24\tsigma\t9\t2; 8\tsigma\t1\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C+:23]2[C@@H](C=CC=C2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=C([C:23]1)C=C[C:21]#[CH:22].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
221

CC(=O)[C@@H]1C=CC=C2[C+]1C=C[CH:20]=[CH:21]2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H]1C=CC=C2[C+]1C=C[CH:20]([CH-:21]2)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '12\tpi\t13\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C CC(=O)[C@@H]1C=CC=C2[C+]1C=C[CH:20]=[CH:21]2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H]1C=CC=C2[C+]1C=C[CH:20]([CH-:21]2)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '25\tsigma\t12\t2; 13\tsigma\t7\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > σ^*_C-C [H:20][C:21]1=[CH:22][C:23]2=CC=C[C@H]([C+]2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=[C-:23][C+]1C=C[C:21]#[CH:22].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
221

[H:23][C:22]1=CC=C[C+]2[C:21]1=[CH:20]C=C[C@H]2C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:23].CC(=O)[C@@H]1C=C[CH:20]([C:21]2=[C:22]=CC=C[C+]12)[Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '4\tpi\t7\t2; 13\tsigma\t26\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_C=C > σ^*_C-H [H:23][C:22]1=CC=C[C+]2[C:21]1=[CH:20]C=C[C@H]2C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:23].CC(=O)[C@@H]1C=C[CH:20]([C:21]2=[C:22]=CC=C[C+]12)[Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
221

[H:20][CH2:21][C:22](=[O:23])[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].[CH2:21]=[C:22]([C@@H]1C=CC=C2[C+]1C=CC=C2)[O-:23].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '27\tsigma\t16\t2; 14\tpi\t15\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C > π^*_C=O [H:20][CH2:21][C:22](=[O:23])[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].[CH2:21]=[C:22]([C@@H]1C=CC=C2[C+]1C=CC=C2)[O-:23].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
221

[H:21][CH2:20]C(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:21].C1=CC2=CC=C[C@H]([C+]2C=C1)C(=O)[CH2:20][Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '16\tsigma\t27\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_C-H [H:21][CH2:20]C(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:21].C1=CC2=CC=C[C@H]([C+]2C=C1)C(=O)[CH2:20][Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

[H:23][CH2:22][C:21](=[O:20])[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:23].[CH2:22]=[C:21]([C@@H]1C=CC=C2[C+]1C=CC=C2)[O:20][Cl:10].[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '15\tpi\t14\t2; 16\tsigma\t27\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > π^*_O=C > σ^*_C-H [H:23][CH2:22][C:21](=[O:20])[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H-:23].[CH2:22]=[C:21]([C@@H]1C=CC=C2[C+]1C=CC=C2)[O:20][Cl:10].[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22;22,23=23
221

[H:20][C:21]1=C[C@H]([C+]2C=CC=CC2=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=[C-:21]C=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '21\tsigma\t6\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C [H:20][C:21]1=C[C@H]([C+]2C=CC=CC2=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=[C-:21]C=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '24\tsigma\t9\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C [H:20][C:21]1=C[C+]2[C@@H](C=CC=C2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=C2[C+]1C=[C-:21]C=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '25\tsigma\t12\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_H-C [H:20][C:21]1=CC2=CC=C[C@H]([C+]2C=C1)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=C2[C+]1C=C[C-:21]=C2.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21
221

[H:20][C@:21]1(C=[CH:10][CH:11]=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]=C[C@:21](=[C:22]1C=CC=CC1=[CH+:11])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('6\tsigma\t4\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=[CH:10][CH:11]=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]=C[C@:21](=[C:22]1C=CC=CC1=[CH+:11])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:20][C@:21]1(C=[CH:11][CH:10]=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]=C1C=CC=C[C:22]1=[C@@:21](C=[CH+:11])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tsigma\t6\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=[CH:11][CH:10]=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]=C1C=CC=C[C:22]1=[C@@:21](C=[CH+:11])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C+:11]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('4\tpi\t7\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=C[CH:10]=[C:11]2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1C=C[C@:21](=[C:22]2[C+:11]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:13][C:12]1=C2C=CC=C[C+:22]2[C@:21]([CH:10]=[CH:11]1)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C2C=CC=C[C:22]2=[C@@:21]1C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('5\tpi\t6\t2; 4\tsigma\t22\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-H > π_C=C > σ^*_H-C > p_C [H:13][C:12]1=C2C=CC=C[C+:22]2[C@:21]([CH:10]=[CH:11]1)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:13].[H:20][CH:10]1[CH:11]=[C:12]=C2C=CC=C[C:22]2=[C@@:21]1C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
221

[H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11]C=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH+:11]C=CC2=CC=C[C@:21](=[C:22]12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11]C=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH+:11]C=CC2=CC=C[C@:21](=[C:22]12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:20][C@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]=C[C:22]1=[C@@:21](C=CC=C1C=[CH+:11])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('9\tsigma\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=[CH:10][CH:11]=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]=C[C:22]1=[C@@:21](C=CC=C1C=[CH+:11])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1C=C[C:22]2=[C@@:21](C=CC=C2[CH+:11]1)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('12\tpi\t13\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:10]=[CH:11]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1C=C[C:22]2=[C@@:21](C=CC=C2[CH+:11]1)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('8\tpi\t9\t2; 12\tpi\t13\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1[CH:10]=[CH:11][CH:12]=[CH:13]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH:11]=[CH:12][CH+:13]C2=CC=C[C@:21](=[C:22]12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
221

[H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:11]=[CH:10]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH+:11]C=C[C:22]2=[C@@:21](C=CC=C12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('13\tpi\t12\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=C[CH:11]=[CH:10]2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]1[CH+:11]C=C[C:22]2=[C@@:21](C=CC=C12)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=[O:10])C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][O+:10]=C(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('15\tsp2\tNone\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
n_O > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=[O:10])C.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][O+:10]=C(C)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10=20;20,21=21,22
221

[H:10][C:11]1=CC=CC2=CC=C[C@@:21]([C+:22]12)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:10][H:20].CC(=O)[C@:21]1=[C:22]2[C+:11]=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('23\tsigma\t8\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][C:11]1=CC=CC2=CC=C[C@@:21]([C+:22]12)([H:20])C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H:10][H:20].CC(=O)[C@:21]1=[C:22]2[C+:11]=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('27\tsigma\t16\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_H-C > σ^*_H-C > p_C [H:10][CH2:11]C(=O)[C@@:21]1(C=CC=C2[C+:22]1C=CC=C2)[H:20].[Al-](Cl)(Cl)(Cl)Cl>>[H:20][H:10].[CH2+:11]C(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
221

[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:10011]([Cl:10017])([Cl:10018])([Cl:10019])[Cl:10010].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10\tsigma\t11\t2', '10011\tsigma\t10017\t2')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_Cl-Al > σ^*_Al-Cl CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:20]([Cl:21])(Cl)(Cl)Cl.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al:11](Cl)(Cl)Cl.[Al-:20](Cl)(Cl)(Cl)[Cl:10].[Cl-:21] 10,11=10,20;20,21=21
222

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.C[C:11](=[O:10])[C@@H:12]1[CH:13]=CC=C2[C+]1C=CC=C2.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][O:10][C:11](=[C@H:12][C+]1C=CC=CC1=CC=[CH+:13])C.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:10025][C:10012]1=[C:10013]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[C:10014](=[O:10015])[C:10016]([H:10027])([H:10028])[H:10029])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10015\tpi\t10014\t2; 10002\tsigma\t10005\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-C > π_O=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.C[C:11](=[O:10])[C@@H:12]1[CH:13]=CC=C2[C+]1C=CC=C2.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][O:10][C:11](=[C@H:12][C+]1C=CC=CC1=CC=[CH+:13])C.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
223

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@@H:12]1[CH:11]=[CH:10]C=C2[C+:13]1C=CC=C2.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]([CH:11]=[C@@H:12]C(=O)C)C=C1C=CC=C[C+2:13]1.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:10025][C:10012]1=[C:10013]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[C:10014](=[O:10015])[C:10016]([H:10027])([H:10028])[H:10029])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10006\tpi\t10005\t2; 10002\tsigma\t10001\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-C > π_C=C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@@H:12]1[CH:11]=[CH:10]C=C2[C+:13]1C=CC=C2.[Al-](Cl)(Cl)(Cl)Cl>>[H:20][CH:10]([CH:11]=[C@@H:12]C(=O)C)C=C1C=CC=C[C+2:13]1.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;12,13=11,12;20,21=21,22
223

[H:11][C@:10]1(C=CC=C2[C+]1C=CC=C2)C(=O)C.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:11].[H:20][C@:10]1(C=CC=C2[C+]1C=CC=C2)C(=O)C.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:10025][C:10012]1=[C:10013]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[C:10014](=[O:10015])[C:10016]([H:10027])([H:10028])[H:10029])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10003\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-H > σ^*_H-C > p_C [H:11][C@:10]1(C=CC=C2[C+]1C=CC=C2)C(=O)C.[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.[Al-](Cl)(Cl)(Cl)Cl>>[H+:11].[H:20][C@:10]1(C=CC=C2[C+]1C=CC=C2)C(=O)C.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
223

[H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.C[C:11](=O)[C@@H:10]1C=CC=C2[C+]1C=CC=C2.[Al-](Cl)(Cl)(Cl)Cl>>[H][C@@:10]1(C=CC=C2[C+]1C=CC=C2)[H:20].C[C+:11]=O.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl

[H:10025][C:10012]1=[C:10013]([C:10007]2=[C:10004]([C:10006](=[C:10005]([C@@:10002]([C+:10001]2[C:10008](=[C:10009]1[H:10024])[H:10023])([H:10003])[C:10014](=[O:10015])[C:10016]([H:10027])([H:10028])[H:10029])[H:10020])[H:10021])[H:10022])[H:10026].[H:25][C:12]1=[C:13]([C:7]2=[C:4]([C:6](=[C:5]([C@@:2]([C+:1]2[C:8](=[C:9]1[H:24])[H:23])([H:3])[C:14](=[O:15])[C:16]([H:27])([H:28])[H:29])[H:20])[H:21])[H:22])[H:26].[Al-:11]([Cl:17])([Cl:18])([Cl:19])[Cl:10]
('10\tsigma\t11\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0') ('10002\tsigma\t10014\t2', '3\tsigma\t2\t2; 1\tp\tNone\t0')
σ_Cl-Al > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.[Al-:11](Cl)(Cl)(Cl)[Cl:10]>>[H:20][Cl:10].CC(=O)[C@@H]1C=CC=C2[C+]1C=CC=C2.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al:11](Cl)(Cl)Cl 10,11=10,20;20,21=21,22
σ_C-C > σ^*_H-C > p_C [H:20][C@:21]1(C=CC=C2[C+:22]1C=CC=C2)C(=O)C.C[C:11](=O)[C@@H:10]1C=CC=C2[C+]1C=CC=C2.[Al-](Cl)(Cl)(Cl)Cl>>[H][C@@:10]1(C=CC=C2[C+]1C=CC=C2)[H:20].C[C+:11]=O.CC(=O)[C@:21]1=[C:22]2C=CC=CC2=CC=C1.[Al-](Cl)(Cl)(Cl)Cl 10,11=10,20;20,21=21,22
223