0  B10R0.71  CCCCCCCCCC=O M21351 [0,0,0,0,0,0|0,0,0]=0
1  B10R0.71  CCCCC\C=C\C=C\C=O M28723 [0,0,0,0,0,0|0,0,4]=4
2  B9R0.45  NCCCCNCCCN M19710 [1,0,0,0,0,0|3,0,0]=4
3  B9R0.45  NCCCCNCCCN M19880 [1,0,0,0,0,0|3,0,0]=4
4  B11R0.3  C=CCCCCCCCCCO M27520 [0,1,0,0,0,0|1,0,0]=2
5  B11R0.3  CCCCCCCCCCCO M20876 [0,1,0,0,0,0|0,0,2]=3
6  B11R0.148  CCCCCCCCCC(=O)O M18432 [0,1,0,0,0,0|0,0,0]=1
7  B11R0.148  CCCCCCCCCC(=O)[O-] M27380 [0,1,0,0,0,0|0,0,0]=1
8  B11R0.148  CCCCCCCCCC(C)=O M21330 [0,1,0,0,0,0|0,0,0]=1
9  B11R0.148  CCCCCCCCCC(C)O M27522 [0,1,0,0,0,0|0,0,2]=3
10  B11R0.148  CCCCCCCCOC(C)=O M20318 [0,1,0,0,0,0|1,0,0]=2
11  B11R0.148  CCCCCCC\C=C/C(=O)O M29617 [0,1,0,0,0,0|0,0,2]=3
12  B11R0.148  CCCCCCC\C=C\C(=O)O M20740 [0,1,0,0,0,0|0,0,2]=3
13  B11R1.28  NCCCNC1CCCCC1 M28059 [0,0,0,1,0,0|2,0,1]=4
14  B8R0.4  NCCCCCCCN M21554 [2,0,0,0,0,0|2,0,0]=4
15  B10R0.4  CCCCCCCCC(=O)O M19549 [1,1,0,0,0,0|0,0,0]=2
16  B10R0.4  NCCCCCCCC(=O)O M21406 [1,1,0,0,0,0|1,0,0]=3
17  B10R0.91  CCCCCC(O)\C=C\C=O M22673 [1,1,0,0,0,0|0,0,2]=4
18  B12R0.5  CCCCCCCCCCCCC M29326 [0,2,0,0,0,0|1,0,1]=4
19  B12R0.5  CCCCCCCCCCCCO M28730 [0,2,0,0,0,0|0,0,2]=4
20  B12R0.234  C=CCCCCCCCCC(=O)O M10437 [0,2,0,0,0,0|0,0,1]=3
21  B12R0.234  C=CCCCCCCCCC(=O)O M15023 [0,2,0,0,0,0|0,0,1]=3
22  B12R0.234  CC(=O)NCCCCNCCCN M27096 [0,2,0,0,0,0|2,0,0]=4
23  B12R0.234  CCCCCCCCCCC(=O)O M20011 [0,2,0,0,0,0|0,0,0]=2
24  B12R0.234  CCCCCCCC\C=C\C(=O)O M27109 [0,2,0,0,0,0|0,0,1]=3
25  B12R0.234  O=C(O)CCCCCCCCCO M18111 [0,2,0,0,0,0|0,0,0]=2
26  B12R0.234  O=C(O)\C=C\CCCCCCCO M18005 [0,2,0,0,0,0|0,0,2]=4
27  B12R0.4  CCCCCCCC(O)CC(=O)O M20794 [0,2,0,0,0,0|0,0,0]=2
28  B12R0.277  CCOC(=O)CCCCCC(=O)O M26986 [0,2,0,0,0,0|1,0,1]=4
29  B12R0.251  CCCCCCCC[C@H](O)C(=O)O M27943 [0,2,0,0,0,0|0,0,0]=2
30  B12R0.268  O=C(O)CCCCCCCC(=O)O M10969 [0,2,0,0,0,0|1,0,1]=4
31  B12R1.28  CCCCCC1CCCC(=O)O1 M28334 [0,1,0,1,0,0|0,0,0]=2
32  B12R1.7  CCCCCCC1CCC(=O)O1 M21350 [0,1,0,1,0,0|0,0,0]=2
33  B12R1.567  CCCCCC1=C(C)CCC1=O M21347 [0,1,0,1,0,0|0,0,2]=4
34  B12R1.255  NC(=O)CCCCC1CCSS1 M14045 [0,1,0,1,0,0|2,0,0]=4
35  B12R1.255  O=C(O)CCCCC1CCSS1 M10312 [0,1,0,1,0,0|2,0,0]=4
36  B12R1.255  O=C(O)CCCCC1CCSS1 M18917 [0,1,0,1,0,0|2,0,0]=4
37  B12R1.255  O=C(O)CCCC[C@@H]1CCSS1 M10720 [0,1,0,1,0,0|2,0,0]=4