0  B6R0.3  CC(CO)C(=O)O NPA011485 [0,0,0,0,0,0|1,0,0]=1
1  B5R0.1  C(CO)C(=O)O NPA014979 [1,0,0,0,0,0|1,0,0]=2
2  B5R0.1  C=C(C)CCO NPA031414 [1,0,0,0,0,0|3,0,0]=4
3  B5R0.5  CC(C(=O)C)O NPA007460 [1,0,0,0,0,0|2,0,0]=3
4  B5R0.5  CC(C(C)O)O NPA007728 [1,0,0,0,0,0|2,0,1]=4
5  B7R0.5  C#CC[C@@H](C(=O)O)N NPA021207 [0,1,0,0,0,0|1,0,1]=3
6  B7R0.5  CNC[C@H](N)C(=O)O NPA027398 [0,1,0,0,0,0|1,0,0]=2
7  B7R0.10  CCC(C)C(=O)OC NPA003841 [0,1,0,0,0,0|0,0,0]=1
8  B7R0.16  CC(C)C(=O)C(=O)O NPA002663 [0,1,0,0,0,0|1,0,1]=3
9  B7R0.16  CC(C)C(C(=O)O)O NPA012171 [0,1,0,0,0,0|1,0,0]=2
10  B7R1.4  C1[C@H](C(=O)NO1)N NPA001237 [0,0,0,1,0,0|3,0,0]=4
11  B7R1.4  CC1=NCNC1=O NPA003654 [0,0,0,1,0,0|2,0,1]=4
12  B7R1.12  CC1=NC1C(=O)O NPA021211 [0,0,0,1,0,0|1,0,1]=3
13  B4R0.1  C(C(=O)O)F NPA003759 [2,0,0,0,0,0|1,0,0]=3
14  B4R0.1  CC(=O)C=O NPA018043 [2,0,0,0,0,0|1,0,1]=4
15  B6R0.1  CCCC(=O)CC NPA012016 [1,1,0,0,0,0|1,0,0]=3
16  B6R0.4  C#CNCC(=O)O NPA021067 [1,1,0,0,0,0|0,0,2]=4
17  B6R0.4  CC(=O)CCSC NPA010578 [1,1,0,0,0,0|1,0,0]=3
18  B6R0.4  CS/C=C/C(=O)O NPA005711 [1,1,0,0,0,0|0,0,2]=4
19  B6R0.4  C[C@H](CCSC)O NPA014443 [1,1,0,0,0,0|1,0,1]=4
20  B6R0.7  CC(=O)C(C)(C)O NPA017196 [1,1,0,0,0,0|1,0,0]=3
21  B8R0.2  C(C(C(C(=O)O)N)O)Cl NPA014892 [0,1,0,0,0,1|2,0,0]=4
22  B8R0.2  C([C@H]([C@@H](C(=O)O)N)O)F NPA020062 [0,1,0,0,0,1|2,0,0]=4
23  B8R0.2  C([C@H]([C@@H](C(=O)O)N)O)O NPA007501 [0,1,0,0,0,1|2,0,0]=4
24  B8R0.8  C(/C=C\Cl)[C@@H](C(=O)O)N NPA006525 [0,2,0,0,0,0|1,0,1]=4
25  B8R0.8  C(CC(C(=O)O)N)CO NPA002021 [0,2,0,0,0,0|1,0,0]=3
26  B8R0.8  CO/C=C/[C@@H](C(=O)O)N NPA017445 [0,2,0,0,0,0|1,0,1]=4
27  B8R0.37  CC(=O)[C@@](C)(O)[C@@H](C)O NPA033602 [0,2,0,0,0,0|1,0,0]=3
28  B8R0.37  CC(=O)[C@](C)(O)[C@@H](C)O NPA033603 [0,2,0,0,0,0|1,0,0]=3
29  B8R0.18  [C-]#[N+][C@H](C(=O)O)C(C)C NPA036417 [0,2,0,0,0,0|0,0,1]=3
30  B6R1.8  C1C(C1=O)CO NPA020911 [1,0,0,1,0,0|2,0,0]=4
31  B8R1.1  CCC1CC(=O)OC1 NPA004245 [0,0,0,1,0,1|0,0,0]=2
32  B8R1.31  C1[C@@H]([C@@H](O1)C(=O)O)N NPA020900 [0,0,0,1,0,1|2,0,0]=4
33  B8R1.21  C[C@H]1[C@H](O1)P(=O)(O)O NPA024868 [0,1,0,1,0,0|2,0,0]=4
34  B8R1.77  CC1([C@H](N1)C(=O)O)C NPA018555 [0,1,0,1,0,0|1,0,0]=3
35  B8R0.9  CCC(C)CCC(=O)C NPA008166 [0,0,0,0,0,2|1,0,0]=3