0  B7R0.7  CCCC(=O)OCC YMDB01385 [0,0,0,0,0,0|0,0,0]=0
1  B7R0.7  CCCC(S)CCO YMDB01417 [0,0,0,0,0,0|2,1,1]=4
2  B7R0.7  CCOC(C)OCC YMDB01369 [0,0,0,0,0,0|2,0,1]=3
3  B6R0.1  CCC(C)CCO YMDB01428 [1,0,0,0,0,0|2,0,1]=4
4  B6R0.1  CCCC(=O)OC YMDB01743 [1,0,0,0,0,0|0,0,0]=1
5  B6R0.1  CCOC(=O)CC YMDB01331 [1,0,0,0,0,0|0,0,0]=1
6  B6R0.6  CCCCCCO YMDB01473 [1,0,0,0,0,0|2,0,1]=4
7  B6R0.6  CCC\C=C/C=O YMDB01655 [1,0,0,0,0,0|2,0,1]=4
8  B6R0.6  CCC\C=C\CO YMDB01676 [1,0,0,0,0,0|2,0,0]=3
9  B6R0.6  CCOCCCO YMDB01423 [1,0,0,0,0,0|1,0,1]=3
10  B6R0.6  CC\C=C/CCO YMDB01420 [1,0,0,0,0,0|2,0,0]=3
11  B6R0.6  CC\C=C\CCO YMDB01421 [1,0,0,0,0,0|2,0,0]=3
12  B8R0.1  CCCCC(=O)OCC YMDB01342 [0,1,0,0,0,0|0,0,0]=1
13  B8R0.1  CCCOC(=O)CCC YMDB01397 [0,1,0,0,0,0|0,0,0]=1
14  B8R0.1  CCOC(=O)CCCO YMDB01419 [0,1,0,0,0,0|0,0,0]=1
15  B8R0.3  CCOC(=O)C(C)CC YMDB01353 [0,1,0,0,0,0|0,0,0]=1
16  B8R0.5  CCOC(=O)CC(C)C YMDB01334 [0,1,0,0,0,0|0,0,0]=1
17  B8R0.5  CCOC(=O)CC(C)O YMDB01425 [0,1,0,0,0,0|0,0,0]=1
18  B8R1.18  CC1OC(C)C(C)O1 YMDB01362 [0,0,0,1,0,0|2,0,1]=4
19  B5R0.1  CCCC(=O)O YMDB01392 [2,0,0,0,0,0|0,0,0]=2
20  B5R0.1  CCCC([O-])=S YMDB01781 [2,0,0,0,0,0|0,1,1]=4
21  B5R0.1  CCOC(C)=O YMDB00569 [2,0,0,0,0,0|0,0,0]=2
22  B5R0.1  NCCC(=O)O YMDB00195 [2,0,0,0,0,0|1,0,0]=3
23  B5R0.2  CCCCCO YMDB01470 [2,0,0,0,0,0|1,0,1]=4
24  B5R0.2  CCSSCC YMDB01671 [2,0,0,0,0,0|1,1,0]=4
25  B5R0.3  O=C(CO)CO YMDB00018 [2,0,0,0,0,0|2,0,0]=4
26  B7R0.3  CCC(=O)CCSC YMDB01450 [1,1,0,0,0,0|0,0,0]=2
27  B7R0.3  COC(=O)CCSC YMDB01750 [1,1,0,0,0,0|0,0,0]=2
28  B7R0.5  C=C(C)C(=O)OCC YMDB01685 [1,1,0,0,0,0|0,0,1]=3
29  B7R0.5  CCCC(=O)C(C)=O YMDB01708 [1,1,0,0,0,0|0,0,1]=3
30  B7R0.5  CCOC(=O)C(C)O YMDB01429 [1,1,0,0,0,0|0,0,0]=2
31  B7R0.10  CCC(=O)C(O)CC YMDB00804 [1,1,0,0,0,0|0,0,0]=2
32  B7R0.12  C\C=C(/C=O)CSC YMDB01485 [1,1,0,0,0,0|1,0,1]=4
33  B7R0.1  CCCCCCCO YMDB01475 [1,1,0,0,0,0|1,0,1]=4
34  B7R0.4  CCCCCC(C)O YMDB01343 [1,1,0,0,0,0|1,0,1]=4
35  B9R0.5  CCC=CCC(=O)OCC YMDB01357 [0,2,0,0,0,0|0,0,0]=2
36  B9R0.5  CCCCCC(=O)OCC YMDB01381 [0,2,0,0,0,0|0,0,0]=2
37  B9R0.5  CCCCOC(=O)CCC YMDB01399 [0,2,0,0,0,0|0,0,0]=2
38  B9R0.5  CCC\C=C\C(=O)OCC YMDB01365 [0,2,0,0,0,0|0,0,0]=2
39  B9R0.35  CCCC(O)C(=O)OCC YMDB01403 [0,2,0,0,0,0|0,0,0]=2
40  B9R0.48  CCOC(=O)CCC(=O)O YMDB01402 [0,2,0,0,0,0|0,0,1]=3
41  B7R1.3  OC1CCCCC1 YMDB01398 [1,0,0,1,0,0|0,0,2]=4
42  B7R1.4  CC1SCCC1=O YMDB01467 [1,0,0,1,0,0|1,0,0]=3
43  B9R1.37  CC1=C(O)C(=O)OC1C YMDB01572 [0,1,0,1,0,0|0,0,2]=4