0  B12R1.252  CC(=O)NCCC1=CC=NC=C1 032575 [0,0,0,0,0,0|2,0,0]=2
1  B12R1.252  CC(C)CCCC1=NC=CC=C1 098789 [0,0,0,0,0,0|3,0,1]=4
2  B12R1.252  CC(C)OCCC1=NC=CC=C1 180314 [0,0,0,0,0,0|2,0,1]=3
3  B11R1.28  CCCSCC1=CC=CC=C1 094802 [1,0,0,0,0,0|2,0,1]=4
4  B11R1.28  COCCOC1=CC=CC=C1 336003 [1,0,0,0,0,0|3,0,0]=4
5  B13R1.149  CC1=CC=CC(CSCC(=O)O)=C1 346569 [0,1,0,0,0,0|3,0,0]=4
6  B13R1.158  CC1=C(CSCC(=O)O)C=CC=C1 314871 [0,1,0,0,0,0|3,0,0]=4
7  B13R2.10  O=C1C=C(C2=CC=CC=C2)CS1 180425 [0,0,0,1,0,0|0,1,2]=4
8  B13R2.10  O=C1C=[N+](C2=CC=CC=C2)[N-]O1 180271 [0,0,0,1,0,0|2,0,1]=4
9  B11R1.91  CC(C)SCC1=CC=CC=C1 095090 [0,0,0,0,1,0|1,1,1]=4
10  B11R1.91  CC(O)CCC1=CC=NC=C1 105817 [0,0,0,0,1,0|1,0,2]=4
11  B11R1.91  O=C(O)CNC1=CC=CC=[NH+]1 180553 [0,0,0,0,1,0|3,0,0]=4
12  B10R1.17  CCCCC1=CC=CC=N1 180367 [2,0,0,0,0,0|1,0,1]=4
13  B12R1.8  CCCOCCC1=NC=CC=C1 032564 [1,1,0,0,0,0|1,0,1]=4
14  B12R1.8  CCOCCSC1=NC=CC=C1 097670 [1,1,0,0,0,0|1,0,1]=4
15  B12R1.30  C\C=C\CC(C)C1=NC=CC=C1 102233 [1,1,0,0,0,0|2,0,0]=4
16  B12R1.21  NC1=CC=C(OCC(=O)O)C=C1 093009 [0,1,0,0,1,0|2,0,0]=4
17  B12R1.21  O=C(O)CSC1=CC=C(Cl)C=C1 086592 [0,1,0,0,1,0|2,0,0]=4
18  B12R1.43  NC(CC1=CC=CN=C1)C(=O)O 328702 [0,1,0,0,1,0|2,0,0]=4
19  B12R1.43  N[C@H](CC1=CC=CC=C1)C(=O)O 099861 [0,1,0,0,1,0|1,0,0]=3
20  B12R1.226  CC1=CC=CC(SCC(=O)O)=C1 085104 [0,1,0,0,1,0|2,0,0]=4
21  B14R1.148  O=C(O)CCCOC1=CC(F)=CC=C1 060196 [0,1,0,0,0,1|2,0,0]=4
22  B14R1.677  O=C(O)CCCOC1=CC=C(Cl)C=C1 060082 [0,1,0,0,0,1|2,0,0]=4
23  B14R1.13  COC(=O)CSCC1=CC=C(F)C=C1 095170 [0,2,0,0,0,0|2,0,0]=4
24  B12R2.41  C1=CC=C2CNCCCC2=C1 078034 [1,0,0,1,0,0|2,0,0]=4
25  B14R2.68  O=C1CCC(C2=CC=CC=C2)CN1 371030 [0,1,0,1,0,0|1,0,0]=3
26  B14R2.4402  O=C(O)C1CC1C2=CC=C(Cl)C=C2 028145 [0,1,0,1,0,0|2,0,0]=4
27  B10R1.18  O=C(O)C[N+]1=CC=CC=C1 181870 [0,0,0,0,2,0|2,0,0]=4
28  B10R1.18  O=C([O-])C[N+]1=CC=CC=C1 180386 [0,0,0,0,2,0|2,0,0]=4