0  B8R0.5  CCOC(=O)CC(=O)O M19544 [0,0,0,0,0,0|1,0,1]=2
1  B8R0.5  CCOC(=O)CC(=O)[O-] M27553 [0,0,0,0,0,0|1,0,2]=3
2  B8R0.5  CCOC(=O)CC(C)O M27074 [0,0,0,0,0,0|0,0,0]=0
3  B7R0.2  COC(=O)CC(C)=O M19541 [1,0,0,0,0,0|0,0,2]=3
4  B7R0.4  CCCCCC(C)N M10956 [1,0,0,0,0,0|2,0,1]=4
5  B7R0.4  CCCCCC(C)O M28052 [1,0,0,0,0,0|1,0,1]=3
6  B7R0.7  O=C(NCO)NCO M27238 [1,0,0,0,0,0|3,0,0]=4
7  B9R1.66  CC1(O)CCOC(=O)C1 M15570 [0,0,0,1,0,0|0,0,0]=1
8  B7R0.5  CCOC(=O)C(C)=O M21386 [0,0,0,0,1,0|0,0,2]=3
9  B6R0.1  COC(=O)CCN M21383 [2,0,0,0,0,0|1,0,0]=3
10  B6R0.2  CC(=O)CC(C)C M20232 [2,0,0,0,0,0|1,0,0]=3
11  B6R0.2  CC(C)CC(=O)O M20269 [2,0,0,0,0,0|1,0,0]=3
12  B6R0.2  CC(C)CC(N)=O M14938 [2,0,0,0,0,0|2,0,0]=4
13  B6R0.2  CC(N)CC(=O)O M24529 [2,0,0,0,0,0|1,0,0]=3
14  B6R0.2  CC(O)CC(=O)O M19752 [2,0,0,0,0,0|0,0,0]=2
15  B6R0.2  CN(C)CC(=O)O M17822 [2,0,0,0,0,0|2,0,0]=4
16  B6R0.2  C[C@@H](O)CC(=O)O M20064 [2,0,0,0,0,0|0,0,0]=2
17  B6R0.2  C[C@H](O)CC(=O)O M26587 [2,0,0,0,0,0|0,0,0]=2
18  B6R0.2  O=C(O)CC(=O)O M20038 [2,0,0,0,0,0|1,0,1]=4
19  B6R0.4  CCOCC(=O)O M28131 [2,0,0,0,0,0|1,0,1]=4
20  B6R0.6  CCCCCCO M29392 [2,0,0,0,0,0|1,0,1]=4
21  B6R0.6  CC\C=C/CCO M27539 [2,0,0,0,0,0|1,0,0]=3
22  B8R0.19  COC(=O)CC(=O)OC M20375 [1,1,0,0,0,0|0,0,2]=4
23  B8R0.30  CCOP(=O)(O)OCC M20691 [1,1,0,0,0,0|2,0,0]=4
24  B10R0.26  C=C(CC(=O)OCC)C(=O)O M28727 [0,1,0,0,0,1|1,0,1]=4
25  B10R0.70  CC(O)CN(CC(C)O)N=O M27093 [0,2,0,0,0,0|2,0,0]=4
26  B10R0.2  CCOC(=O)CC(=O)OCC M20230 [0,2,0,0,0,0|0,0,2]=4
27  B8R1.18  CC1=CC(=O)C(C)O1 M27545 [1,0,0,1,0,0|0,0,2]=4
28  B8R1.5  CC1CCCCC1=O M28092 [0,0,0,1,1,0|2,0,0]=4
29  B8R1.5  NC1CCCNC1=O M26537 [0,0,0,1,1,0|2,0,0]=4
30  B10R1.329  CC1(C)OC(=O)CC(=O)O1 M27377 [0,1,0,1,0,0|1,0,1]=4
31  B10R2.71  O=C1CC2CCC(C1)N2 M13768 [0,0,0,2,0,0|2,0,0]=4
32  B6R0.3  CCC(=O)C(=O)O M19854 [1,0,0,0,1,0|1,0,1]=4