0  B7R0.3  CCC(C)CCCO NPA009905 [0,0,0,0,0,0|3,0,1]=4
1  B7R0.3  CCCCC(C)C=C NPA006261 [0,0,0,0,0,0|2,0,2]=4
2  B6R0.1  CCCC(=O)CC NPA012016 [1,0,0,0,0,0|1,0,0]=2
3  B6R0.4  C#CNCC(=O)O NPA021067 [1,0,0,0,0,0|1,0,2]=4
4  B6R0.4  CC(=O)CCSC NPA010578 [1,0,0,0,0,0|1,0,0]=2
5  B6R0.4  CS/C=C/C(=O)O NPA005711 [1,0,0,0,0,0|1,0,2]=4
6  B6R0.4  C[C@H](CCSC)O NPA014443 [1,0,0,0,0,0|1,0,2]=4
7  B8R0.6  CCCCC[C@@H](CC)O NPA002709 [0,1,0,0,0,0|1,0,2]=4
8  B8R0.9  CCC(=O)CCC(=O)C NPA013026 [0,1,0,0,0,0|1,0,1]=3
9  B8R1.1  CCC1CC(=O)OC1 NPA004245 [0,0,0,1,0,0|0,0,0]=1
10  B8R1.22  C1CC=CCC(=O)C1 NPA016451 [0,0,0,1,0,0|1,0,2]=4
11  B5R0.1  C(CO)C(=O)O NPA014979 [2,0,0,0,0,0|1,0,0]=3
12  B5R0.1  C=C(C)CCO NPA031414 [2,0,0,0,0,0|2,0,0]=4
13  B7R0.5  CCOC(=O)C(C)C NPA012370 [1,1,0,0,0,0|2,0,0]=4
14  B7R0.10  CCC(C)C(=O)OC NPA003841 [1,1,0,0,0,0|0,0,0]=2
15  B7R0.4  NCCNCC(=O)O NPA027411 [1,1,0,0,0,0|1,0,0]=3
16  B7R0.6  C(C[N+](=O)[O-])C(=O)O NPA007876 [1,1,0,0,0,0|2,0,0]=4
17  B7R0.6  CC(=O)NCC(C)C NPA028554 [1,1,0,0,0,0|1,0,0]=3
18  B7R0.6  CC(C)CNS(=O)C NPA028557 [1,1,0,0,0,0|2,0,0]=4
19  B7R0.6  CC(C)COC(=O)C NPA006632 [1,1,0,0,0,0|1,0,0]=3
20  B9R0.21  CC(C)(C)/C=C/C(=O)OC NPA006715 [0,2,0,0,0,0|0,0,2]=4
21  B7R1.12  CC1=NC1C(=O)O NPA021211 [1,0,0,1,0,0|1,0,1]=4
22  B9R1.27  CC1=C(C(=O)CC1)CO NPA015964 [0,1,0,1,0,0|1,0,1]=4
23  B9R1.27  C[C@@H]1CCC(=O)[C@@H]1CO NPA015750 [0,1,0,1,0,0|1,0,0]=3
24  B9R1.37  CC1=C(C(=O)[C@H](C1)O)C NPA001091 [0,1,0,1,0,0|1,0,1]=4
25  B9R1.35  C[C@@H]([C@H]1CCC(=O)O1)O NPA001683 [0,1,0,1,0,0|2,0,0]=4