0  B5R0.5  C[C@@H](N)C(=O)O T4811 [0,0,0,0,0,0|2,1,1]=4
1  B5R0.5  C[C@@H](O)C(=O)O T10943 [0,0,0,0,0,0|2,1,1]=4
2  B5R0.5  C[C@@H](O)C(=O)[O-] T5220 [0,0,0,0,0,0|2,1,1]=4
3  B5R0.5  C[C@@H](O)[C@@H](C)O T4751 [0,0,0,0,0,0|1,1,0]=2
4  B5R0.5  C[C@H](N)C(=O)O TJO2729 [0,0,0,0,0,0|2,1,1]=4
5  B5R0.5  C[C@H](N)C(=O)O TN1003 [0,0,0,0,0,0|2,1,1]=4
6  B5R0.5  C[C@H](O)C(=O)O T4845 [0,0,0,0,0,0|2,1,1]=4
7  B5R0.5  C[C@H](O)C(=O)[O-] T4103 [0,0,0,0,0,0|2,1,1]=4
8  B4R0.1  CC(O)CO T5619 [1,0,0,0,0,0|1,1,0]=3
9  B4R0.1  C\N=[N+](\C)[O-] T13565 [1,0,0,0,0,0|2,1,0]=4
10  B4R0.1  O=C([O-])CS T8530 [1,0,0,0,0,0|2,0,1]=4
11  B6R0.3  CC(CN)C(=O)O T4887 [0,1,0,0,0,0|1,1,1]=4
12  B6R0.3  CC(CO)C(=O)O T19619 [0,1,0,0,0,0|1,1,1]=4
13  B6R0.3  C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|1,1,1]=4
14  B6R0.7  CC(C)(N)C(=O)O T4831 [0,1,0,0,0,0|1,1,1]=4
15  B6R0.7  CC(C)(O)C(=O)O T4787 [0,1,0,0,0,0|1,1,1]=4
16  B6R0.2  CC(C)CC(=O)O T5609 [0,0,0,0,0,1|1,1,1]=4
17  B6R0.2  CC(C)CC(N)=O T0361 [0,0,0,0,0,1|1,1,1]=4
18  B6R0.2  CC(C)SC(=N)N T23300 [0,0,0,0,0,1|2,0,1]=4
19  B3R0.1  NCCO T22327 [2,0,0,0,0,0|1,1,0]=4
20  B3R0.1  NCCS T1080 [2,0,0,0,0,0|1,0,0]=3
21  B3R0.1  NCCS T6460 [2,0,0,0,0,0|1,0,0]=3
22  B3R0.2  CN(C)C T4827 [2,0,0,0,0,0|1,0,0]=3
23  B3R0.2  CS(C)=O T0341 [2,0,0,0,0,0|1,1,0]=4
24  B5R0.1  CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,2]=4
25  B5R0.1  CC(C)\C=N\O T4930 [1,1,0,0,0,0|0,1,1]=4
26  B5R0.1  C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,1,0]=3
27  B5R0.3  CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,1]=3
28  B5R0.3  OCC(O)CO T4776 [1,1,0,0,0,0|1,1,0]=4
29  B5R0.3  OCC(S)CS T0781 [1,1,0,0,0,0|1,0,0]=3
30  B7R0.2  CC(C)C[C@H](N)CO T5652 [0,1,0,0,0,1|1,0,0]=3
31  B7R0.9  CC(O)CC(C)(C)O T0763 [0,1,0,0,0,1|0,1,0]=3
32  B7R0.10  OC[C@@H](O)[C@H](O)CO T5218 [0,2,0,0,0,0|1,1,0]=4
33  B7R0.10  OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|1,1,0]=4
34  B7R0.10  O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|1,1,0]=4
35  B7R0.10  O[C@H](CS)[C@@H](O)CS T19299 [0,2,0,0,0,0|1,1,0]=4
36  B7R0.17  CC(C)(O)C(Cl)(Cl)Cl T0901 [0,2,0,0,0,0|2,0,0]=4
37  B5R1.3  ClCC1CO1 T6344 [1,0,0,1,0,0|1,1,0]=4
38  B5R1.3  ClCC1CO1 T6666 [1,0,0,1,0,0|1,1,0]=4
39  B5R1.3  N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4