0  B4R0.1  CCC(=O)O T4908 [0,0,0,0,0,0|2,0,1]=3
1  B4R0.1  NCC(=O)O T2O2728 [0,0,0,0,0,0|2,0,1]=3
2  B4R0.1  O=CC(=O)O T4843 [0,0,0,0,0,0|1,0,3]=4
3  B3R0.1  NCCO T4910 [1,0,0,0,0,0|1,0,0]=2
4  B3R0.1  NCCS T1080 [1,0,0,0,0,0|1,1,0]=3
5  B3R0.2  CC(N)=O BBP01223 [1,0,0,0,0,0|1,0,2]=4
6  B3R0.2  CN(C)C T4827 [1,0,0,0,0,0|2,0,0]=3
7  B5R0.1  CC(C)=CCO T4747 [0,1,0,0,0,0|1,0,1]=3
8  B5R0.1  CCCC(=O)O T3943 [0,1,0,0,0,0|2,0,1]=4
9  B5R0.1  NCCC(=O)O T0627 [0,1,0,0,0,0|2,0,1]=4
10  B5R0.3  CCC(C)C=O T5090 [0,1,0,0,0,0|1,0,1]=3
11  B5R0.3  O=CC(O)CO T4918 [0,1,0,0,0,0|0,0,1]=2
12  B5R0.3  OCC(O)CO BBP03456 [0,1,0,0,0,0|0,0,0]=1
13  B5R0.3  OCC(O)CO T4776 [0,1,0,0,0,0|0,0,0]=1
14  B5R0.5  CC(=O)C(=O)O T4804 [0,1,0,0,0,0|0,0,3]=4
15  B5R0.5  CC(C)C(=O)O T4769 [0,1,0,0,0,0|1,0,1]=3
16  B5R0.5  C[C@@H](N)C(=O)O T4811 [0,1,0,0,0,0|1,0,1]=3
17  B5R0.5  C[C@@H](O)[C@@H](C)O T4751 [0,1,0,0,0,0|0,0,0]=1
18  B5R0.5  C[C@H](N)C(=O)O TJO2729 [0,1,0,0,0,0|1,0,1]=3
19  B5R0.5  C[C@H](O)C(=O)O T4845 [0,1,0,0,0,0|0,0,1]=2
20  B5R0.5  O=C(O)C(=O)O T2O2680 [0,1,0,0,0,0|1,0,2]=4
21  B5R0.5  O=C(O)C(=O)O T5064 [0,1,0,0,0,0|1,0,2]=4
22  B4R0.2  CCCCO T7023 [1,1,0,0,0,0|0,0,0]=2
23  B4R0.2  NCCCN T4782 [1,1,0,0,0,0|1,0,0]=3
24  B6R0.2  CC(C)CC(N)=O T0361 [0,2,0,0,0,0|1,0,1]=4
25  B6R0.2  CC(O)CC(=O)O T4947 [0,2,0,0,0,0|0,0,0]=2
26  B6R0.3  CC(CN)C(=O)O T4887 [0,2,0,0,0,0|1,0,0]=3
27  B6R0.3  CCC(O)C(=O)[O-] T4738 [0,2,0,0,0,0|0,0,2]=4
28  B6R0.3  NCC(N)C(=O)O T4755 [0,2,0,0,0,0|1,0,1]=4
29  B6R0.3  N[C@@H](CO)C(=O)O T2O2730 [0,2,0,0,0,0|1,0,0]=3
30  B6R0.3  N[C@@H](CS)C(=O)O T2O2721 [0,2,0,0,0,0|1,0,1]=4
31  B6R0.7  CC(C)(N)C(=O)O T4831 [0,2,0,0,0,0|1,0,1]=4
32  B6R0.7  CC(C)(O)C(=O)O T4787 [0,2,0,0,0,0|0,0,1]=3