0  B5R0.5  CC(=O)C(C)=O T4774 [0,0,0,0,0,0|1,1,2]=4
1  B5R0.5  CC(C)C(=O)O T4769 [0,0,0,0,0,0|1,1,1]=3
2  B5R0.5  C[C@@H](N)C(=O)O T4811 [0,0,0,0,0,0|2,1,1]=4
3  B5R0.5  C[C@@H](O)[C@@H](C)O T4751 [0,0,0,0,0,0|1,1,0]=2
4  B5R0.5  C[C@H](N)C(=O)O TJO2729 [0,0,0,0,0,0|2,1,1]=4
5  B5R0.5  C[C@H](O)C(=O)O T4845 [0,0,0,0,0,0|2,1,1]=4
6  B4R0.1  CCC(=O)O T4908 [1,0,0,0,0,0|1,1,1]=4
7  B6R0.3  CC(CN)C(=O)O T4887 [0,1,0,0,0,0|1,1,1]=4
8  B6R0.7  CC(C)(N)C(=O)O T4831 [0,1,0,0,0,0|1,1,1]=4
9  B6R0.7  CC(C)(O)C(=O)O T4787 [0,1,0,0,0,0|1,1,1]=4
10  B6R0.2  CC(C)CC(N)=O T0361 [0,0,0,0,0,1|1,1,1]=4
11  B3R0.1  NCCO T4910 [2,0,0,0,0,0|1,1,0]=4
12  B3R0.1  NCCS T1080 [2,0,0,0,0,0|1,0,0]=3
13  B3R0.2  CN(C)C T4827 [2,0,0,0,0,0|1,0,0]=3
14  B5R0.1  CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,2]=4
15  B5R0.3  CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,1]=3
16  B5R0.3  OCC(O)CO BBP03456 [1,1,0,0,0,0|1,1,0]=4
17  B5R0.3  OCC(O)CO T4776 [1,1,0,0,0,0|1,1,0]=4
18  B7R0.9  CC(=O)CC(C)(C)N BBP01274 [0,1,0,0,0,1|0,1,1]=4
19  B7R0.10  OC[C@H](O)[C@H](O)CO BBP01568 [0,2,0,0,0,0|1,1,0]=4
20  B7R0.10  OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|1,1,0]=4