0 B11R0.3 BrCCCCCCCCCCBr 3873 [0,0,0,0,0,0|2,0,0]=2 1 B11R0.3 CCCCCCCCCCCBr 3840 [0,0,0,0,0,0|1,0,0]=1 2 B11R0.3 CCCCCCCCCCCO 35937 [0,0,0,0,0,0|0,0,0]=0 3 B11R0.3 ICCCCCCCCCCI 3844 [0,0,0,0,0,0|2,0,0]=2 4 B11R0.3 OCCCCCCCCCCBr 36230 [0,0,0,0,0,0|1,0,0]=1 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|0,0,2]=3 7 B10R0.71 CCCCCCCC#CCO 11035 [1,0,0,0,0,0|0,0,2]=3 8 B10R0.71 CCCCCCCCCCBr 2457 [1,0,0,0,0,0|1,0,0]=2 9 B10R0.71 CCCCCCCCCCI 3942 [1,0,0,0,0,0|1,0,0]=2 10 B10R0.71 CCCCOCCOCCO 12838 [1,0,0,0,0,0|2,0,0]=3 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|1,0,0]=2 15 B12R0.5 CCCCCCCCCCCCI 3943 [0,1,0,0,0,0|1,0,0]=2 16 B12R0.5 OCCCCCCCCCCCBr 28139 [0,1,0,0,0,0|0,0,0]=1 17 B12R0.5 OCCOCCOCCOCCO 21600 [0,1,0,0,0,0|3,0,0]=4 18 B12R0.5 OCCOCCOCCOCCO 32294 [0,1,0,0,0,0|3,0,0]=4 19 B12R0.234 CCCCCCCCCCB(O)O 26286 [0,1,0,0,0,0|1,0,0]=2 20 B12R0.234 O=C(O)CCCCCCCCCO 25651 [0,1,0,0,0,0|1,0,1]=3 21 B12R0.248 CCCCCCCCOC(=O)CN 12487 [0,1,0,0,0,0|2,0,1]=4 22 B12R0.248 COC(=O)CCCCCCCCO 18968 [0,1,0,0,0,0|1,0,1]=3 23 B12R0.248 OCCCCCCCCC(O)CO 32259 [0,1,0,0,0,0|1,0,0]=2 24 B12R1.8 CCCCCOC1=CCCCC1 20247 [0,0,0,1,0,0|2,0,1]=4 25 B12R1.8 OCCOCCN1CCNCC1 15877 [0,0,0,1,0,0|3,0,0]=4 26 B12R1.550 C1COCCOCCOCCO1 35198 [0,0,0,1,0,0|3,0,0]=4 27 B9R0.45 BrCCCCCCCCBr 3905 [2,0,0,0,0,0|2,0,0]=4 28 B9R0.45 C#CCCCCCCCO 13081 [2,0,0,0,0,0|0,0,2]=4 29 B9R0.45 CCCCC#CCCCO 13076 [2,0,0,0,0,0|0,0,2]=4 30 B9R0.45 CCCCCC#CCCO 13073 [2,0,0,0,0,0|0,0,2]=4 31 B9R0.45 CCCCCCC#CCO 13067 [2,0,0,0,0,0|0,0,2]=4 32 B9R0.45 CCCCCCCCCBr 3809 [2,0,0,0,0,0|1,0,0]=3 33 B9R0.45 CCCCCCCCCI 3958 [2,0,0,0,0,0|1,0,0]=3 34 B9R0.45 ICCCCCCCCI 3851 [2,0,0,0,0,0|2,0,0]=4 35 B9R0.45 OCCCCCCCCO 36148 [2,0,0,0,0,0|1,0,0]=3 36 B11R0.40 CCCCCCCCC(O)CO 12680 [1,1,0,0,0,0|0,0,0]=2 37 B11R0.148 CCCCCCCCCC(=O)[O-] 29720 [1,1,0,0,0,0|0,0,2]=4 38 B11R0.148 CCCCCCCCC[C@H](C)O 15557 [1,1,0,0,0,0|0,0,0]=2 39 B13R0.54 CCCCCCCCC\C=C\C(=O)O 17485 [0,2,0,0,0,0|0,0,2]=4 40 B13R0.54 CCCCCCCCC\C=C\C(=O)O 17492 [0,2,0,0,0,0|0,0,2]=4 41 B13R0.336 BrCCCCCCCCCCCCBr 3879 [0,2,0,0,0,0|1,0,0]=3 42 B13R0.336 CCCCCCCCCCCCCO 35600 [0,2,0,0,0,0|0,0,0]=2 43 B13R0.336 OCCCCCCCCCCCCO 45094 [0,2,0,0,0,0|0,0,0]=2 44 B13R0.280 CCCCCCCCCCS(=O)(=O)[O-] 25493 [0,2,0,0,0,0|1,0,1]=4 45 B11R1.17 CC1CCCCN1CCCN 20240 [1,0,0,1,0,0|2,0,0]=4 46 B11R1.17 CCCCC1CCCCC1=O 20238 [1,0,0,1,0,0|0,0,2]=4 47 B11R1.28 NCCCNC1CCCCC1 20249 [1,0,0,1,0,0|2,0,0]=4 48 B11R1.28 OCCCCC1CCCCC1 16196 [1,0,0,1,0,0|0,0,0]=2 49 B11R1.117 NCCN1CCCCCCC1 23932 [1,0,0,1,0,0|2,0,0]=4 50 B13R1.279 OC1CCCCCCCCCCC1 32338 [0,1,0,1,0,0|0,0,0]=2 51 B13R2.3 C1CCC(C2CCCCN2)NC1 7641 [0,0,0,2,0,0|2,0,0]=4