0  B13R0.54  CCCCCCCCCCCC(N)=O      AK486988 [0,0,0,0,0,0|1,0,0]=1
1  B13R0.54  NCCCCCCCCCCC(O)=O      AK111174 [0,0,0,0,0,0|1,0,0]=1
2  B13R0.54  O=C(O)CCCCCCCCCCBr      AK-54019 [0,0,0,0,0,0|1,0,0]=1
3  B12R0.5  C#CCCCCCCCCCCO      AK-33805 [1,0,0,0,0,0|0,0,3]=4
4  B12R0.5  OCCCCCCCCCCCBr      AK-33533 [1,0,0,0,0,0|1,0,1]=3
5  B12R0.5  OCCCCCCCCCCCO      AK-72860 [1,0,0,0,0,0|1,0,1]=3
6  B12R0.234  CCCCCCCCCCB(O)O      AK-84199 [1,0,0,0,0,0|1,0,1]=3
7  B12R0.234  CCCCCCCCCCC(O)=O      AK112843 [1,0,0,0,0,0|0,0,0]=1
8  B12R0.234  O=C(O)CCCCCCCCCO      AK114669 [1,0,0,0,0,0|1,0,0]=2
9  B14R0.68  OC(=O)CCCCCCCCCC(O)=O      AK-96038 [0,1,0,0,0,0|1,0,1]=3
10  B14R0.340  CCCCCCCCCCC(N)C(O)=O      AK-87755 [0,1,0,0,0,0|0,0,0]=1
11  B14R0.394  O=C(O)CCCCCCCCCCCO      AK-51216 [0,1,0,0,0,0|0,0,0]=1
12  B11R0.3  ClCCCCCCCCCCCl      AK116580 [2,0,0,0,0,0|2,0,0]=4
13  B11R0.3  OCCCCCCCCCCBr      AK-35534 [2,0,0,0,0,0|1,0,0]=3
14  B11R0.148  OC(=O)CCCCCCCCBr      AK-49777 [2,0,0,0,0,0|1,0,0]=3
15  B11R0.148  OCCCCCCCCC(O)=O      AK-77678 [2,0,0,0,0,0|1,0,0]=3
16  B13R0.280  CCCCCCCCCCS(=O)([O-])=O      AK-86031 [1,1,0,0,0,0|1,0,1]=4
17  B15R0.252  CCCCCCCCCCCCS(=O)([O-])=O      AK-86032 [0,2,0,0,0,0|1,0,1]=4
18  B15R0.164  CCCCCCCCCCCCCC(O)=O      AK114664 [0,2,0,0,0,0|0,0,0]=2
19  B15R0.222  OC(=O)CCCCCCCCCCC(O)=O      AK-96039 [0,2,0,0,0,0|0,0,1]=3