0  B6R0.4  C#CNCC(=O)O NPA021067 [0,0,0,0,0,0|2,0,1]=3
1  B6R0.4  C(CN[N+](=O)[O-])N NPA015866 [0,0,0,0,0,0|2,0,1]=3
2  B6R0.4  CC(=O)CCSC NPA010578 [0,0,0,0,0,0|3,0,0]=3
3  B6R0.4  CS/C=C/C(=O)O NPA005711 [0,0,0,0,0,0|2,0,2]=4
4  B6R0.4  C[C@H](CCSC)O NPA014443 [0,0,0,0,0,0|3,0,1]=4
5  B5R0.1  C(CO)C(=O)O NPA014979 [1,0,0,0,0,0|1,0,0]=2
6  B5R0.1  C=C(C)CCO NPA031414 [1,0,0,0,0,0|3,0,0]=4
7  B7R0.4  NCCNCC(=O)O NPA027411 [0,1,0,0,0,0|0,0,0]=1
8  B7R0.5  C#CC[C@@H](C(=O)O)N NPA021207 [0,1,0,0,0,0|1,0,1]=3
9  B7R0.5  CNC[C@H](N)C(=O)O NPA027398 [0,1,0,0,0,0|2,0,0]=3
10  B7R0.6  C(C(=O)O)N[N+](=O)[O-] NPA021235 [0,1,0,0,0,0|3,0,0]=4
11  B7R0.6  C(C[N+](=O)[O-])C(=O)O NPA007876 [0,1,0,0,0,0|2,0,0]=3
12  B7R0.6  CC(=O)NCC(C)C NPA028554 [0,1,0,0,0,0|3,0,0]=4
13  B7R0.6  CC(C)COC(=O)C NPA006632 [0,1,0,0,0,0|3,0,0]=4
14  B7R1.12  CC1=NC1C(=O)O NPA021211 [0,0,0,1,0,0|2,0,1]=4
15  B4R0.1  C(C(=O)O)F NPA003759 [2,0,0,0,0,0|1,0,0]=3
16  B6R0.1  CCCC(=O)CC NPA012016 [1,1,0,0,0,0|1,0,0]=3
17  B6R0.3  CC(CO)C(=O)O NPA011485 [1,1,0,0,0,0|1,0,0]=3
18  B8R0.2  C#C[C@@H](O)[C@H](N)C(=O)O NPA032759 [0,2,0,0,0,0|1,0,1]=4
19  B8R0.2  C(C(C(C(=O)N)O)O)O NPA014958 [0,2,0,0,0,0|2,0,0]=4
20  B8R0.2  C(C(C(C(=O)O)N)O)Cl NPA014892 [0,2,0,0,0,0|1,0,0]=3
21  B8R0.2  C([C@H]([C@@H](C(=O)O)N)O)F NPA020062 [0,2,0,0,0,0|1,0,0]=3
22  B8R0.2  C([C@H]([C@@H](C(=O)O)N)O)O NPA007501 [0,2,0,0,0,0|1,0,0]=3
23  B8R0.23  C([C@@H](C(=O)O)N)C(Cl)Cl NPA020591 [0,2,0,0,0,0|1,0,0]=3
24  B8R0.23  C=C(C[C@@H](C(=O)O)N)Cl NPA019261 [0,2,0,0,0,0|1,0,1]=4
25  B8R0.23  CC(C)CC(C(=O)O)O NPA011422 [0,2,0,0,0,0|1,0,0]=3
26  B8R0.8  C(/C=C\Cl)[C@@H](C(=O)O)N NPA006525 [0,2,0,0,0,0|1,0,1]=4
27  B8R0.8  C(CC(C(=O)O)N)CO NPA002021 [0,2,0,0,0,0|1,0,0]=3
28  B8R0.9  CCC(=O)CCC(=O)C NPA013026 [0,2,0,0,0,0|2,0,0]=4
29  B8R0.9  CCC(C)CCC(=O)C NPA008166 [0,2,0,0,0,0|2,0,0]=4
30  B8R0.28  CC(=O)NCCC(C)C NPA028556 [0,2,0,0,0,0|2,0,0]=4
31  B8R0.28  CC(C)CCCC(=O)C NPA012789 [0,2,0,0,0,0|2,0,0]=4
32  B6R1.8  C1C(C1=O)CO NPA020911 [1,0,0,1,0,0|2,0,0]=4
33  B8R1.1  C1=C(ONC1=O)CN NPA024780 [0,1,0,1,0,0|0,0,2]=4
34  B8R1.1  CCC1CC(=O)OC1 NPA004245 [0,1,0,1,0,0|1,0,0]=3
35  B8R1.31  C1[C@@H]([C@@H](O1)C(=O)O)N NPA020900 [0,1,0,1,0,0|0,0,0]=2
36  B8R1.22  C1CC=CCC(=O)C1 NPA016451 [0,1,0,1,0,0|2,0,0]=4
37  B8R1.77  CC1([C@H](N1)C(=O)O)C NPA018555 [0,1,0,1,0,0|2,0,0]=4