0  B6R0.4  C(CN[N+](=O)[O-])N NPA015866 [0,0,0,0,0,0|4,0,0]=4
1  B6R0.4  C/C=C/C=C(C)C NPA005636 [0,0,0,0,0,0|2,0,2]=4
2  B6R0.4  CC(=O)CCSC NPA010578 [0,0,0,0,0,0|2,0,0]=2
3  B6R0.4  CS/C=C/C(=O)O NPA005711 [0,0,0,0,0,0|3,0,1]=4
4  B6R0.4  C[C@H](CCSC)O NPA014443 [0,0,0,0,0,0|2,0,2]=4
5  B5R0.1  C(CO)C(=O)O NPA014979 [1,0,0,0,0,0|2,0,0]=3
6  B5R0.1  C=C(C)CCO NPA031414 [1,0,0,0,0,0|2,0,0]=3
7  B5R0.1  CC(=CCO)C NPA031413 [1,0,0,0,0,0|2,0,1]=4
8  B5R0.2  CSCSSC NPA000854 [1,0,0,0,0,0|2,1,0]=4
9  B7R0.3  CCCCC(C)C=C NPA006261 [0,1,0,0,0,0|2,0,1]=4
10  B7R0.4  NCCNCC(=O)O NPA027411 [0,1,0,0,0,0|3,0,0]=4
11  B7R0.5  CNC[C@H](N)C(=O)O NPA027398 [0,1,0,0,0,0|3,0,0]=4
12  B7R0.6  CC(=O)NCC(C)C NPA028554 [0,1,0,0,0,0|1,0,0]=2
13  B7R0.6  CC(C)CNS(=O)C NPA028557 [0,1,0,0,0,0|2,0,0]=3
14  B7R0.6  CC(C)COC(=O)C NPA006632 [0,1,0,0,0,0|0,0,0]=1
15  B4R0.1  C(C(=O)O)F NPA003759 [2,0,0,0,0,0|2,0,0]=4
16  B4R0.1  CC(=O)C=O NPA018043 [2,0,0,0,0,0|1,0,1]=4
17  B6R0.1  CCCC(=O)CC NPA012016 [1,1,0,0,0,0|0,0,0]=2
18  B6R0.3  CC(CO)C(=O)O NPA011485 [1,1,0,0,0,0|2,0,0]=4
19  B8R0.23  CC(C)CC(C(=O)O)O NPA011422 [0,2,0,0,0,0|2,0,0]=4
20  B8R0.8  C(CC(C(=O)O)N)CO NPA002021 [0,2,0,0,0,0|2,0,0]=4
21  B8R0.9  CCC(=O)CCC(=O)C NPA013026 [0,2,0,0,0,0|1,0,0]=3
22  B8R0.9  CCC(C)CCC(=O)C NPA008166 [0,2,0,0,0,0|1,0,0]=3
23  B8R0.28  CC(=CCCC(C)O)C NPA031443 [0,2,0,0,0,0|2,0,0]=4
24  B8R0.28  CC(=O)CCC=C(C)C NPA031444 [0,2,0,0,0,0|1,0,1]=4
25  B8R0.28  CC(=O)NCCC(C)C NPA028556 [0,2,0,0,0,0|1,0,0]=3
26  B8R0.28  CC(C)CCCC(=O)C NPA012789 [0,2,0,0,0,0|1,0,0]=3
27  B8R0.28  CC(C)CCNS(=O)C NPA028558 [0,2,0,0,0,0|2,0,0]=4
28  B6R1.8  C1C(C1=O)CO NPA020911 [1,0,0,1,0,0|1,0,0]=3
29  B8R1.1  CCC1=CC=C(O1)C NPA011916 [0,1,0,1,0,0|1,0,1]=4
30  B8R1.1  CCC1CC(=O)OC1 NPA004245 [0,1,0,1,0,0|0,0,0]=2
31  B8R1.4  CC1=CC(=O)CCO1 NPA016314 [0,1,0,1,0,0|1,0,1]=4
32  B8R1.31  C1[C@@H]([C@@H](O1)C(=O)O)N NPA020900 [0,1,0,1,0,0|2,0,0]=4
33  B8R1.22  C1CC=CCC(=O)C1 NPA016451 [0,1,0,1,0,0|1,0,1]=4
34  B8R1.52  C1C[C@@](OC1)(CO)O NPA010903 [0,1,0,1,0,0|0,0,2]=4