0  B6R0.5  C[N+](C)(C)CCCl T20738 [0,0,0,0,0,0|1,0,0]=1
1  B6R0.5  C[N+](C)(C)CCI T32172 [0,0,0,0,0,0|1,0,0]=1
2  B6R0.5  C[N+](C)(C)CCO T1039 [0,0,0,0,0,0|0,0,0]=0
3  B6R0.5  C[N+](C)(C)CCO T14341 [0,0,0,0,0,0|0,0,0]=0
4  B6R0.5  C[N+](C)(C)CCO T8734 [0,0,0,0,0,0|0,0,0]=0
5  B6R0.5  OCCS(O)(=O)=O T20854 [0,0,0,0,0,0|4,0,0]=4
6  B6R0.5  OCCS([O-])(=O)=O T5303 [0,0,0,0,0,0|4,0,0]=4
7  B5R0.1  CC(C)=CCO T4747 [1,0,0,0,0,0|1,0,1]=3
8  B5R0.1  CC(C)C=NO T4930 [1,0,0,0,0,0|2,0,1]=4
9  B5R0.1  CN(C)CC=O T19099 [1,0,0,0,0,0|0,0,3]=4
10  B5R0.1  CN(C)CC=O T19100 [1,0,0,0,0,0|0,0,3]=4
11  B5R0.1  C[C@@H](CCO)O T9257 [1,0,0,0,0,0|2,0,0]=3
12  B5R0.1  C[C@@H](O)CCO T19538 [1,0,0,0,0,0|2,0,0]=3
13  B7R0.9  CC(C)(O)CC(O)=O T0613 [0,1,0,0,0,0|2,0,1]=4
14  B7R0.9  CC(O)CC(C)(C)O T0763 [0,1,0,0,0,0|2,0,0]=3
15  B7R0.9  C[N+](C)(C)CC(O)=O T0019 [0,1,0,0,0,0|0,0,1]=2
16  B7R0.9  C[N+](C)(C)CC([O-])=O T3243 [0,1,0,0,0,0|0,0,2]=3
17  B4R0.1  CC(N)CO T27792 [2,0,0,0,0,0|2,0,0]=4
18  B4R0.1  C[C@H](O)CO T12810 [2,0,0,0,0,0|2,0,0]=4
19  B4R0.2  CNCCO TN2779 [2,0,0,0,0,0|0,0,1]=3
20  B4R0.2  OCCCO T40585 [2,0,0,0,0,0|2,0,0]=4
21  B4R0.3  C[N+](C)(C)[O-] T5247 [2,0,0,0,0,0|0,0,1]=3
22  B6R0.2  CC(C)CC(O)=O T5609 [1,1,0,0,0,0|1,0,1]=4
23  B6R0.2  CN(C)CC(O)=O T4120 [1,1,0,0,0,0|0,0,2]=4
24  B6R0.4  CC(C)CCC=O T20931 [1,1,0,0,0,0|1,0,1]=4
25  B6R0.4  CN(C)NCCCl T32428 [1,1,0,0,0,0|1,0,1]=4
26  B8R0.27  C[C@@H](C([O-])=O)[N+](C)(C)C T34947 [0,2,0,0,0,0|0,0,2]=4
27  B8R0.13  C[C@](O)(CO)[C@H](O)CO TN2379 [0,2,0,0,0,0|2,0,0]=4
28  B8R0.30  C[N+](C)(CCO)CC#C T38173 [0,2,0,0,0,0|0,0,0]=2
29  B6R1.2  CN1CCCC1 T8029 [1,0,0,1,0,0|1,0,1]=4
30  B8R1.72  C[N+]1([O-])CCOCC1 T0636 [0,1,0,1,0,0|1,0,0]=3