0  B8R1.1  C=CC1CNC(=S)O1 T2S1778 [0,0,0,0,0,0|1,1,2]=4
1  B8R1.1  C=C[C@@H]1CNC(=S)O1 T5S0092 [0,0,0,0,0,0|1,1,2]=4
2  B9R1.35  O=C1CC[C@@H](C(=O)O)N1 T0507 [0,1,0,0,0,0|2,0,1]=4
3  B9R1.35  O=C1CC[C@H](C(=O)O)N1 T4814 [0,1,0,0,0,0|2,0,1]=4
4  B7R0.3  COC(=O)CCCN T22364 [0,0,1,0,0,0|3,0,0]=4
5  B7R0.4  CCCCCC(C)N T0359 [0,0,1,0,0,0|2,0,1]=4
6  B7R0.4  NCCCCC(=O)O T5089 [0,0,1,0,0,0|1,0,0]=2
7  B6R0.1  COC(=O)CCN T8097 [1,0,1,0,0,0|2,0,0]=4
8  B6R0.2  CC(C)CC(=O)O T5609 [1,0,1,0,0,0|2,0,0]=4
9  B6R0.2  CC(C)CC(N)=O T0361 [1,0,1,0,0,0|2,0,0]=4
10  B6R0.4  C#CCCC(=O)O T0580 [1,0,1,0,0,0|0,0,2]=4
11  B6R0.4  CSCCC(=O)O T5285 [1,0,1,0,0,0|1,0,0]=3
12  B6R0.4  NCCCC(=O)O T0508 [1,0,1,0,0,0|1,0,0]=3
13  B6R0.6  CC\C=C/CCO T22295 [1,0,1,0,0,0|2,0,0]=4
14  B6R0.6  COCCCCO T7022 [1,0,1,0,0,0|1,0,1]=4
15  B6R1.2  O=C1NCCN1 T0630 [2,0,0,0,0,0|2,0,0]=4
16  B8R0.2  CCC(C)C(=O)C(=O)O T8264 [0,1,1,0,0,0|2,0,0]=4
17  B8R0.2  CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,1,1,0,0,0|2,0,0]=4
18  B8R0.2  CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,1,0,0,0|2,0,0]=4
19  B8R0.3  O=CC[C@H](O)[C@H](O)CO T4818 [0,1,1,0,0,0|1,0,0]=3
20  B8R0.6  CCCCCC(O)CC TN1267 [0,1,1,0,0,0|1,0,1]=4
21  B8R0.7  CC(=O)NCCCCN T7508 [0,1,1,0,0,0|2,0,0]=4
22  B8R0.7  NCCCCCC(=O)O T0881 [0,1,1,0,0,0|0,0,0]=2
23  B8R0.28  CC(=O)NCCC(=O)O T1373 [0,1,1,0,0,0|1,0,1]=4
24  B8R0.28  O=C(O)CCCC(=O)O T4794 [0,1,1,0,0,0|1,0,1]=4
25  B10R1.13  C=C1C=CC(C(C)C)CC1 T5621 [0,1,0,0,0,1|2,0,0]=4
26  B10R2.71  O=C1CC2CCC(C1)N2 T1702 [0,0,0,1,0,1|1,0,0]=3
27  B6R0.3  CC(CN)C(=O)O T4887 [0,0,1,0,1,0|2,0,0]=4
28  B6R0.3  CC(CO)C(=O)O T19619 [0,0,1,0,1,0|2,0,0]=4
29  B6R0.3  CCC(O)C(=O)[O-] T4738 [0,0,1,0,1,0|2,0,0]=4
30  B6R0.3  CC[C@@H](N)C(=O)O T19302 [0,0,1,0,1,0|2,0,0]=4
31  B6R0.3  CC[C@H](N)C(=O)O T5306 [0,0,1,0,1,0|2,0,0]=4
32  B6R0.3  C[C@@H](CN)C(=O)O T7357 [0,0,1,0,1,0|2,0,0]=4