0  B11R0.3  BrCCCCCCCCCCBr 3873 [0,0,0,0,0,0|2,0,1]=3
1  B11R0.3  CCCCCCCCCCCBr 3840 [0,0,0,0,0,0|1,0,2]=3
2  B11R0.3  CCCCCCCCCCCO 35937 [0,0,0,0,0,0|0,0,2]=2
3  B11R0.3  ICCCCCCCCCCI 3844 [0,0,0,0,0,0|2,0,1]=3
4  B11R0.3  OCCCCCCCCCCBr 36230 [0,0,0,0,0,0|1,0,1]=2
5  B10R0.71  BrCCCCCCCCCBr 3900 [1,0,0,0,0,0|2,0,0]=3
6  B10R0.71  CCCCCCC#CCCO 13074 [1,0,0,0,0,0|0,0,3]=4
7  B10R0.71  CCCCCCCC#CCO 11035 [1,0,0,0,0,0|0,0,3]=4
8  B10R0.71  CCCCCCCCCCBr 2457 [1,0,0,0,0,0|1,0,1]=3
9  B10R0.71  CCCCCCCCCCI 3942 [1,0,0,0,0,0|1,0,1]=3
10  B10R0.71  CCCCOCCOCCO 12838 [1,0,0,0,0,0|2,0,1]=4
11  B10R0.71  ClCCCCOCCCCCl 27344 [1,0,0,0,0,0|3,0,0]=4
12  B10R0.71  ICCCCCCCCCI 3850 [1,0,0,0,0,0|2,0,0]=3
13  B10R0.71  OCCCCCCCCCBr 23429 [1,0,0,0,0,0|1,0,0]=2
14  B12R0.5  CCCCCCCCCCCCBr 3768 [0,1,0,0,0,0|1,0,2]=4
15  B12R0.5  CCCCCCCCCCCCI 3943 [0,1,0,0,0,0|1,0,2]=4
16  B12R0.5  OCCCCCCCCCCCBr 28139 [0,1,0,0,0,0|0,0,2]=3
17  B12R0.234  CCCCCCCCCCB(O)O 26286 [0,1,0,0,0,0|1,0,2]=4
18  B12R0.234  O=C(O)CCCCCCCCCO 25651 [0,1,0,0,0,0|1,0,0]=2
19  B12R0.248  COC(=O)CCCCCCCCO 18968 [0,1,0,0,0,0|1,0,2]=4
20  B12R0.248  OCCCCCCCCC(O)CO 32259 [0,1,0,0,0,0|1,0,1]=3
21  B12R1.18  NCCCN1CCCCCC1=O 36000 [0,0,0,1,0,0|3,0,0]=4
22  B9R0.45  BrCCCCCCCCBr 3905 [2,0,0,0,0,0|2,0,0]=4
23  B9R0.45  C#CCCCCCCCO 13081 [2,0,0,0,0,0|0,0,2]=4
24  B9R0.45  CCCCC#CCCCO 13076 [2,0,0,0,0,0|0,0,2]=4
25  B9R0.45  CCCCCC#CCCO 13073 [2,0,0,0,0,0|0,0,2]=4
26  B9R0.45  CCCCCCC#CCO 13067 [2,0,0,0,0,0|0,0,2]=4
27  B9R0.45  CCCCCCCCCBr 3809 [2,0,0,0,0,0|1,0,0]=3
28  B9R0.45  CCCCCCCCCI 3958 [2,0,0,0,0,0|1,0,0]=3
29  B9R0.45  ICCCCCCCCI 3851 [2,0,0,0,0,0|2,0,0]=4
30  B9R0.45  OCCCCCCCCO 36148 [2,0,0,0,0,0|1,0,0]=3
31  B11R0.40  CCCCCCCCC(O)CO 12680 [1,1,0,0,0,0|0,0,1]=3
32  B11R0.148  CCCCCCCCCC(=O)[O-] 29720 [1,1,0,0,0,0|1,0,0]=3
33  B11R0.148  CCCCCCCCC[C@H](C)O 15557 [1,1,0,0,0,0|0,0,1]=3
34  B13R0.54  CCCCCCCCC\C=C\C(=O)O 17485 [0,2,0,0,0,0|1,0,1]=4
35  B13R0.54  CCCCCCCCC\C=C\C(=O)O 17492 [0,2,0,0,0,0|1,0,1]=4
36  B13R0.336  CCCCCCCCCCCCCO 35600 [0,2,0,0,0,0|0,0,2]=4
37  B13R0.336  OCCCCCCCCCCCCO 45094 [0,2,0,0,0,0|0,0,2]=4
38  B11R1.17  CCCCC1CCCCC1=O 20238 [1,0,0,1,0,0|1,0,0]=3
39  B11R1.28  OCCCCC1CCCCC1 16196 [1,0,0,1,0,0|0,0,1]=3
40  B13R1.279  OC1CCCCCCCCCCC1 32338 [0,1,0,1,0,0|0,0,2]=4