0  B6R0.1  CCCC(=O)CC NPA012016 [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|2,0,0]=3
3  B5R0.1  CC(=CCO)C NPA031413 [1,0,0,0,0,0|2,0,1]=4
4  B5R0.2  CSCSSC NPA000854 [1,0,0,0,0,0|2,1,0]=4
5  B7R0.3  CCC(C)CCCO NPA009905 [0,1,0,0,0,0|2,0,1]=4
6  B7R0.5  CCOC(=O)C(C)C NPA012370 [0,1,0,0,0,0|2,0,0]=3
7  B7R0.10  CCC(C)C(=O)OC NPA003841 [0,1,0,0,0,0|0,0,0]=1
8  B7R1.4  CC1=NCNC1=O NPA003654 [0,0,0,1,0,0|3,0,0]=4
9  B4R0.1  C(C(=O)O)F NPA003759 [2,0,0,0,0,0|1,0,0]=3
10  B4R0.1  CC(=O)C=O NPA018043 [2,0,0,0,0,0|1,0,1]=4
11  B6R0.3  CC(CO)C(=O)O NPA011485 [1,1,0,0,0,0|1,0,0]=3
12  B6R0.4  C#CNCC(=O)O NPA021067 [1,1,0,0,0,0|0,0,2]=4
13  B6R0.4  CC(=O)CCSC NPA010578 [1,1,0,0,0,0|0,0,0]=2
14  B6R0.4  CS/C=C/C(=O)O NPA005711 [1,1,0,0,0,0|0,0,2]=4
15  B6R0.4  C[C@H](CCSC)O NPA014443 [1,1,0,0,0,0|0,0,2]=4
16  B8R0.2  CC(C)C(C)C(=O)OC NPA018449 [0,2,0,0,0,0|0,0,0]=2
17  B8R0.9  CCC(=O)CCC(=O)C NPA013026 [0,2,0,0,0,0|1,0,0]=3
18  B6R1.8  C1C(C1=O)CO NPA020911 [1,0,0,1,0,0|1,0,0]=3
19  B8R1.1  CCC1CC(=O)OC1 NPA004245 [0,1,0,1,0,0|0,0,0]=2
20  B8R1.4  CC1=CC(=O)CCO1 NPA016314 [0,1,0,1,0,0|2,0,0]=4
21  B8R1.22  C1CC=CCC(=O)C1 NPA016451 [0,1,0,1,0,0|1,0,1]=4