0  B5R0.2  NCCCCN T22213 [0,0,0,0,0,0|2,0,0]=2
1  B4R0.2  CSSSC T8034 [1,0,0,0,0,0|2,0,0]=3
2  B6R0.1  COC(=O)CCN T8097 [0,1,0,0,0,0|0,1,1]=3
3  B6R0.4  CSCCC(=O)O T5285 [0,1,0,0,0,0|1,0,1]=3
4  B6R0.4  N=C(N)SCCN T7543 [0,1,0,0,0,0|3,0,0]=4
5  B6R0.4  NCCCC(=O)O T0508 [0,1,0,0,0,0|2,0,0]=3
6  B6R0.6  CC\C=C/CCO T22295 [0,1,0,0,0,0|2,0,1]=4
7  B6R0.6  COCCCCO T7022 [0,1,0,0,0,0|1,1,0]=3
8  B6R0.6  ClCCNCCCl T0565 [0,1,0,0,0,0|3,0,0]=4
9  B6R0.6  NCCCCCN T4895 [0,1,0,0,0,0|1,0,0]=2
10  B6R1.2  O=C1NCCN1 T0630 [0,0,0,1,0,0|3,0,0]=4
11  B3R0.1  NCCO T22327 [2,0,0,0,0,0|0,1,0]=3
12  B3R0.1  NCCS T1080 [2,0,0,0,0,0|0,0,0]=2
13  B3R0.1  NCCS T6460 [2,0,0,0,0,0|0,0,0]=2
14  B5R0.1  CCCC(=O)[O-] T1393 [1,1,0,0,0,0|1,0,1]=4
15  B5R0.1  CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,1]=4
16  B5R0.1  CCSC(=N)N T22761 [1,1,0,0,0,0|1,0,1]=4
17  B5R0.1  C[C@@H](O)CCO T19538 [1,1,0,0,0,0|1,0,0]=3
18  B5R0.1  NCCC(=O)O T0627 [1,1,0,0,0,0|0,1,1]=4
19  B5R0.1  NCCS(=O)O T5225 [1,1,0,0,0,0|1,0,1]=4
20  B5R0.3  CCC(C)C=O T5090 [1,1,0,0,0,0|1,0,1]=4
21  B5R0.3  OCC(O)CO T4776 [1,1,0,0,0,0|1,1,0]=4
22  B5R0.3  OCC(S)CS T0781 [1,1,0,0,0,0|1,0,0]=3
23  B7R0.2  CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|2,0,0]=4
24  B7R0.2  NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|2,0,0]=4
25  B7R0.2  NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|2,0,0]=4
26  B7R0.3  COC(=O)CCCN T22364 [0,2,0,0,0,0|0,1,0]=3
27  B7R0.5  CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|1,0,1]=4
28  B7R0.5  NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|2,0,0]=4
29  B7R0.4  CCCCCC(C)N T0359 [0,2,0,0,0,0|1,0,0]=3
30  B7R0.4  NCCCCC(=O)O T5089 [0,2,0,0,0,0|1,0,1]=4
31  B7R0.8  C[P@@](=O)(O)CCCN T23368 [0,2,0,0,0,0|1,0,0]=3
32  B7R0.8  NCCCS(=O)(=O)O T0883 [0,2,0,0,0,0|1,0,1]=4
33  B7R0.1  CSCCCN=C=S T7873 [0,2,0,0,0,0|0,0,1]=3
34  B7R0.1  NCCCNCCS TQ0133 [0,2,0,0,0,0|1,0,0]=3
35  B5R1.3  ClCC1CO1 T6344 [1,0,0,1,0,0|1,1,0]=4
36  B5R1.3  ClCC1CO1 T6666 [1,0,0,1,0,0|1,1,0]=4
37  B5R1.3  N#CC1CC1 T0536 [1,0,0,1,0,0|0,0,2]=4
38  B7R1.3  NN1CCCCC1 T0533 [0,1,0,1,0,0|1,0,0]=3
39  B7R1.4  NC1CCSC1=O T5968 [0,1,0,1,0,0|0,0,1]=3
40  B7R1.4  N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|0,0,1]=3
41  B7R1.14  O=S1(=O)CCCN1 T8615 [0,1,0,1,0,0|1,0,1]=4
42  B7R1.18  O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|2,0,0]=4