0  B4R0.1  CC(=O)C=O T19536 [1,0,0,0,0,0|1,0,2]=4
1  B4R0.1  CC(O)CO T5619 [1,0,0,0,0,0|1,0,1]=3
2  B4R0.1  O=CC(=O)O T16356 [1,0,0,0,0,0|2,0,1]=4
3  B4R0.1  O=CC(=O)O T4843 [1,0,0,0,0,0|2,0,1]=4
4  B4R0.3  C[N+](C)(C)[O-] T5247 [1,0,0,0,0,0|1,0,2]=4
5  B6R0.7  CC(C)(N)C(=O)O T4831 [0,1,0,0,0,0|2,0,0]=3
6  B6R0.7  CC(C)(O)C(=O)O T4787 [0,1,0,0,0,0|1,0,0]=2
7  B3R0.1  NCCO T22327 [2,0,0,0,0,0|1,0,1]=4
8  B3R0.2  CN(C)C T4827 [2,0,0,0,0,0|1,0,1]=4
9  B3R0.2  CS(C)=O T0341 [2,0,0,0,0,0|1,0,1]=4
10  B5R0.1  CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,2]=4
11  B5R0.1  CC(C)\C=N\O T4930 [1,1,0,0,0,0|1,0,0]=3
12  B5R0.1  C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,2]=4
13  B5R0.1  C\C=C\C(=O)O T5301 [1,1,0,0,0,0|1,0,1]=4
14  B5R0.3  CCC(C)C=O T5090 [1,1,0,0,0,0|1,0,0]=3
15  B5R0.3  O=CC(O)CO T4918 [1,1,0,0,0,0|1,0,0]=3
16  B5R0.3  OCC(O)CO T4776 [1,1,0,0,0,0|1,0,1]=4
17  B5R0.5  C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|2,0,0]=4
18  B5R0.5  C[C@@H](O)C(=O)O T10943 [1,1,0,0,0,0|1,0,0]=3
19  B5R0.5  C[C@@H](O)C(=O)[O-] T5220 [1,1,0,0,0,0|1,0,0]=3
20  B5R0.5  C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,2]=4
21  B5R0.5  C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|2,0,0]=4
22  B5R0.5  C[C@H](N)C(=O)O TN1003 [1,1,0,0,0,0|2,0,0]=4
23  B5R0.5  C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|1,0,0]=3
24  B5R0.5  C[C@H](O)C(=O)[O-] T4103 [1,1,0,0,0,0|1,0,0]=3
25  B7R0.9  CC(C)(O)CC(=O)O T0613 [0,2,0,0,0,0|0,0,1]=3
26  B7R0.9  CC(O)CC(C)(C)O T0763 [0,2,0,0,0,0|0,0,2]=4
27  B7R0.13  CCC(C)(O)C(=O)O T5550 [0,2,0,0,0,0|1,0,0]=3
28  B7R0.17  CC(C)(O)C(Cl)(Cl)Cl T0901 [0,2,0,0,0,0|1,0,1]=4
29  B5R1.3  ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,1]=4
30  B5R1.3  ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,1]=4
31  B5R1.3  N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4
32  B7R1.19  NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|2,0,0]=4