0  B6R0.1  CCCC(=O)CC NPA012016 [0,0,0,0,0,0|2,0,2]=4
1  B5R0.1  C(CO)C(=O)O NPA014979 [1,0,0,0,0,0|2,0,1]=4
2  B5R0.1  C=C(C)CCO NPA031414 [1,0,0,0,0,0|1,0,1]=3
3  B7R0.3  CCC(C)CCCO NPA009905 [0,1,0,0,0,0|1,0,1]=3
4  B7R0.3  CCCCC(C)C=C NPA006261 [0,1,0,0,0,0|1,0,0]=2
5  B7R0.5  C#CC[C@@H](C(=O)O)N NPA021207 [0,1,0,0,0,0|1,0,2]=4
6  B7R0.5  CNC[C@H](N)C(=O)O NPA027398 [0,1,0,0,0,0|2,0,0]=3
7  B7R1.4  C1[C@H](C(=O)NO1)N NPA001237 [0,0,0,1,0,0|3,0,0]=4
8  B7R1.4  CC1=NCNC1=O NPA003654 [0,0,0,1,0,0|2,0,1]=4
9  B4R0.1  CC(=O)C=O NPA018043 [2,0,0,0,0,0|1,0,1]=4
10  B6R0.4  CC(=O)CCSC NPA010578 [1,1,0,0,0,0|0,0,1]=3
11  B6R0.4  C[C@H](CCSC)O NPA014443 [1,1,0,0,0,0|0,0,1]=3
12  B8R0.2  C(C(C(C(=O)N)O)O)O NPA014958 [0,2,0,0,0,0|2,0,0]=4
13  B8R0.2  C(C(C(C(=O)O)N)O)Cl NPA014892 [0,2,0,0,0,0|2,0,0]=4
14  B8R0.2  C([C@H]([C@@H](C(=O)O)N)O)F NPA020062 [0,2,0,0,0,0|2,0,0]=4
15  B8R0.2  C([C@H]([C@@H](C(=O)O)N)O)O NPA007501 [0,2,0,0,0,0|2,0,0]=4
16  B8R0.23  C([C@@H](C(=O)O)N)C(Cl)Cl NPA020591 [0,2,0,0,0,0|2,0,0]=4
17  B8R0.23  CC(C)CC(C(=O)O)O NPA011422 [0,2,0,0,0,0|1,0,0]=3
18  B8R0.8  C(CC(C(=O)O)N)CO NPA002021 [0,2,0,0,0,0|1,0,0]=3
19  B8R0.9  CCC(C)CCC(=O)C NPA008166 [0,2,0,0,0,0|1,0,1]=4
20  B6R1.8  C1C(C1=O)CO NPA020911 [1,0,0,1,0,0|1,0,1]=4
21  B8R1.4  CC1=CC(=O)CCO1 NPA016314 [0,1,0,1,0,0|1,0,1]=4
22  B8R1.2  C1CC=CC(C1)CO NPA024427 [0,1,0,1,0,0|1,0,0]=3