0  B7R0.6  CC(=O)NCC(C)C NPA028554 [0,0,0,0,0,0|2,0,1]=3
1  B7R0.6  CC(C)CNS(=O)C NPA028557 [0,0,0,0,0,0|3,0,1]=4
2  B7R0.6  CC(C)COC(=O)C NPA006632 [0,0,0,0,0,0|2,0,1]=3
3  B6R0.4  C/C=C/C=C(C)C NPA005636 [1,0,0,0,0,0|1,0,1]=3
4  B6R0.4  CC(C)CNC=O NPA028553 [1,0,0,0,0,0|1,0,1]=3
5  B6R0.4  CS/C=C/C(=O)O NPA005711 [1,0,0,0,0,0|1,0,0]=2
6  B8R0.9  CCC(C)CCC(=O)C NPA008166 [0,1,0,0,0,0|1,0,2]=4
7  B8R0.23  CC(C)CC(C(=O)O)O NPA011422 [0,1,0,0,0,0|0,0,2]=3
8  B8R1.77  CC1([C@H](N1)C(=O)O)C NPA018555 [0,0,0,1,0,0|1,0,1]=3
9  B8R0.28  CC(=O)CCC=C(C)C NPA031444 [0,0,0,0,0,1|1,0,2]=4
10  B8R0.28  CC(=O)NCCC(C)C NPA028556 [0,0,0,0,0,1|1,0,2]=4
11  B8R0.28  CC(C)CCCC(=O)C NPA012789 [0,0,0,0,0,1|1,0,2]=4
12  B5R0.1  C(CO)C(=O)O NPA014979 [2,0,0,0,0,0|1,0,1]=4
13  B5R0.1  CC(=CCO)C NPA031413 [2,0,0,0,0,0|0,0,2]=4
14  B7R0.4  CC(C)CCNC=O NPA028555 [1,1,0,0,0,0|0,0,2]=4
15  B7R0.4  NCCNCC(=O)O NPA027411 [1,1,0,0,0,0|1,0,1]=4
16  B7R0.9  CC(=O)CC(C)(C)O NPA001228 [0,1,0,0,1,0|1,0,1]=4
17  B7R0.16  CC(C)C(=O)C(=O)O NPA002663 [0,1,0,0,1,0|0,0,0]=2
18  B7R0.16  CC(C)C(C(=O)O)O NPA012171 [0,1,0,0,1,0|0,0,1]=3
19  B9R0.1  CO/[N+](=C/C=C/C(=O)O)/[O-] NPA001914 [0,1,0,0,0,1|2,0,0]=4
20  B9R0.21  CC(C)(C)/C=C/C(=O)OC NPA006715 [0,2,0,0,0,0|0,0,0]=2
21  B9R0.43  CC/C(=C\C)/C=C/C(=O)N NPA011374 [0,2,0,0,0,0|1,0,1]=4
22  B7R1.2  CC1=CC=C(O1)C NPA006894 [1,0,0,1,0,0|1,0,1]=4
23  B9R1.35  CC(C)[C@H]1C=CC(=O)N1 NPA036371 [0,0,0,1,0,1|1,0,0]=3
24  B9R1.35  CC1=NC=C(N1)C(=O)O NPA032469 [0,0,0,1,0,1|1,0,1]=4
25  B9R1.69  C[C@@H]1[C@H](C=CC(=O)O1)O NPA003230 [0,1,0,1,0,0|1,0,0]=3
26  B9R1.69  C[C@H]1C[C@H](C=CC1=O)O NPA016187 [0,1,0,1,0,0|2,0,0]=4
27  B9R1.112  C1CC1C[C@@H](C(=O)O)N NPA001566 [0,1,0,1,0,0|0,0,2]=4
28  B5R0.5  CC(C(=O)C)O NPA007460 [0,0,0,0,2,0|2,0,0]=4