0  B5R0.3  CCC(C)C=O T5090 [0,0,0,0,0,0|2,0,0]=2
1  B5R0.3  O=CC(O)CO T4918 [0,0,0,0,0,0|2,0,0]=2
2  B5R0.3  OCC(O)CO BBP03456 [0,0,0,0,0,0|2,0,1]=3
3  B5R0.3  OCC(O)CO T4776 [0,0,0,0,0,0|2,0,1]=3
4  B4R0.1  CCC(=O)O T4908 [1,0,0,0,0,0|1,0,1]=3
5  B4R0.1  NCC(=O)O T2O2728 [1,0,0,0,0,0|2,0,1]=4
6  B4R0.1  O=CC(=O)O T4843 [1,0,0,0,0,0|2,0,1]=4
7  B4R0.2  CCCCO T7023 [1,0,0,0,0,0|1,0,1]=3
8  B4R0.2  NCCCN T4782 [1,0,0,0,0,0|2,0,1]=4
9  B6R0.3  CC(CN)C(=O)O T4887 [0,1,0,0,0,0|3,0,0]=4
10  B6R0.3  CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|1,0,2]=4
11  B6R0.3  CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|1,0,0]=2
12  B6R0.3  NCC(N)C(=O)O T4755 [0,1,0,0,0,0|3,0,0]=4
13  B6R0.3  N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|3,0,0]=4
14  B6R0.3  N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|3,0,0]=4
15  B3R0.1  NCCO T4910 [2,0,0,0,0,0|1,0,0]=3
16  B3R0.1  NCCS T1080 [2,0,0,0,0,0|1,1,0]=4
17  B5R0.1  CCCC(=O)O T3943 [1,1,0,0,0,0|1,0,1]=4
18  B5R0.1  NCCC(=O)O T0627 [1,1,0,0,0,0|1,0,1]=4
19  B5R0.5  CC(C)C(=O)O T4769 [1,1,0,0,0,0|1,0,1]=4
20  B5R0.5  C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|1,0,1]=4
21  B5R0.5  C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,1]=3
22  B5R0.5  C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|1,0,1]=4
23  B5R0.5  C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|1,0,0]=3
24  B5R0.2  NCCCCN T4865 [1,1,0,0,0,0|1,0,1]=4
25  B7R0.5  CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|2,0,0]=4
26  B7R0.5  NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|2,0,0]=4
27  B7R0.5  N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|2,0,0]=4
28  B7R0.10  OC[C@H](O)[C@H](O)CO BBP01568 [0,2,0,0,0,0|1,0,1]=4
29  B7R0.10  OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|1,0,1]=4
30  B7R0.16  CC(C)[C@H](N)C(=O)O T2O2776 [0,2,0,0,0,0|2,0,0]=4
31  B7R0.16  C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,2,0,0,0,0|2,0,0]=4
32  B7R1.1  COC1=COC=C1 BBP00343 [0,1,0,1,0,0|1,0,1]=4
33  B7R1.2  O=C1CCC(O)N1 BBP01947 [0,1,0,1,0,0|1,0,0]=3
34  B7R1.3  O=C1C=CCCN1 BBP02874 [0,1,0,1,0,0|0,0,2]=4
35  B7R1.19  NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|2,0,0]=4