0  B9R1.8  CCCC1=CC=CC=N1 HMDB0032497 [0,0,0,0,0,0|2,0,0]=2
1  B9R1.8  CSCC1=CC=CC=C1 HMDB0031314 [0,0,0,0,0,0|4,0,0]=4
2  B9R1.8  NCCC1=CC=CC=C1 HMDB0012275 [0,0,0,0,0,0|3,0,0]=3
3  B9R1.8  O=CCC1=CC=CC=C1 HMDB0006236 [0,0,0,0,0,0|2,1,1]=4
4  B9R1.8  SCCC1=CC=CC=C1 HMDB0032637 [0,0,0,0,0,0|2,0,0]=2
5  B8R1.2  CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|1,0,0]=2
6  B8R1.2  CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,0|0,0,0]=1
7  B8R1.2  SCC1=CC=CC=C1 HMDB0029633 [1,0,0,0,0,0|2,0,0]=3
8  B10R1.1  CCCC1=CC=C(O)C=C1 HMDB0032625 [0,1,0,0,0,0|3,0,0]=4
9  B10R1.1  NCCC1=CC=C(O)C=C1 HMDB0000306 [0,1,0,0,0,0|3,0,0]=4
10  B10R1.1  OCCC1=CC=C(O)C=C1 HMDB0004284 [0,1,0,0,0,0|2,1,0]=4
11  B10R1.4  CCCC1=CC=CC=C1C HMDB0032627 [0,1,0,0,0,0|3,0,0]=4
12  B10R1.4  CCCC1=CC=CC=C1O HMDB0032624 [0,1,0,0,0,0|3,0,0]=4
13  B10R1.4  CCOC1=C(C)N=CC=N1 HMDB0031850 [0,1,0,0,0,0|2,0,0]=3
14  B10R1.10  NCCC1=CC(O)=CC=C1 HMDB0004989 [0,1,0,0,0,0|3,0,0]=4
15  B10R1.15  CC(CO)C1=CC=CC=C1 HMDB0031628 [0,1,0,0,0,0|2,1,0]=4
16  B10R1.15  CCC(O)C1=CC=CC=C1 HMDB0031627 [0,1,0,0,0,0|3,0,0]=4
17  B10R1.15  NCC(O)C1=CC=CC=C1 HMDB0001065 [0,1,0,0,0,0|3,0,0]=4
18  B10R1.17  CCOCC1=CC=CC=C1 HMDB0031312 [0,1,0,0,0,0|3,0,0]=4
19  B10R1.17  COCCC1=CC=CC=C1 HMDB0032621 [0,1,0,0,0,0|2,1,0]=4
20  B10R1.18  OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,1,0,0,0,0|1,1,1]=4
21  B8R0.4  CCC/C=C/C=C/C=O HMDB0031686 [0,0,1,0,0,0|3,0,0]=4
22  B10R2.7  C1=CC=C2C(OCC2)=C1 HMDB0013815 [0,0,0,1,0,0|2,1,0]=4
23  B8R1.8  CSCC1=CSC=C1 HMDB0032429 [0,0,0,0,1,0|3,0,0]=4
24  B8R1.8  NCCC1=CNC=N1 HMDB0000870 [0,0,0,0,1,0|1,0,1]=3
25  B8R1.8  O=CCC1=CN=CN1 HMDB0003905 [0,0,0,0,1,0|0,1,2]=4
26  B7R1.3  OC1=CC=CC=N1 HMDB0013751 [2,0,0,0,0,0|1,1,0]=4
27  B9R1.1  CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|2,0,0]=4
28  B9R1.1  CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|1,0,0]=3
29  B9R1.6  CC(=O)C1=CN=CC=N1 HMDB0031861 [1,1,0,0,0,0|0,0,1]=3
30  B9R1.6  CC(N)C1=CC=CC=C1 HMDB0002017 [1,1,0,0,0,0|2,0,0]=4
31  B9R1.6  CC(O)C1=CC=CC=C1 HMDB0032619 [1,1,0,0,0,0|2,0,0]=4
32  B9R1.6  CC(S)C1=CC=CC=C1 HMDB0032467 [1,1,0,0,0,0|2,0,0]=4
33  B9R1.15  COC1=C(C)N=CC=N1 HMDB0031852 [1,1,0,0,0,0|1,0,0]=3
34  B9R1.7  CN1C=NC(CCN)=C1 HMDB0000898 [0,1,0,0,1,0|1,0,1]=4
35  B9R1.13  CC(C)CC1=NC=CS1 HMDB0031862 [0,1,0,0,1,0|2,0,0]=4
36  B9R1.33  CN1C=NC=C1CCN HMDB0001861 [0,1,0,0,1,0|1,0,1]=4
37  B11R1.182  CCCC1=C(C)N=CC(C)=N1 HMDB0031841 [0,2,0,0,0,0|1,0,0]=3
38  B11R1.91  CC(C)COC1=CN=CC=N1 HMDB0032381 [0,2,0,0,0,0|1,0,0]=3
39  B7R1.1  OCC1=CC=CO1 HMDB0013742 [1,0,0,0,1,0|1,1,0]=4
40  B7R1.1  SCC1=CC=CS1 HMDB0031853 [1,0,0,0,1,0|1,0,0]=3