0 B10R0.71 BrCCCCCCCCCBr 3900 [0,0,0,0,0,0|2,0,0]=2 1 B10R0.71 CCCCCCC#CCCO 13074 [0,0,0,0,0,0|0,0,2]=2 2 B10R0.71 CCCCCCCC#CCO 11035 [0,0,0,0,0,0|0,0,2]=2 3 B10R0.71 CCCCCCCCCCBr 2457 [0,0,0,0,0,0|1,0,0]=1 4 B10R0.71 CCCCCCCCCCI 3942 [0,0,0,0,0,0|1,0,0]=1 5 B10R0.71 CCCCOCCOCCO 12838 [0,0,0,0,0,0|2,0,0]=2 6 B10R0.71 ClCCCCOCCCCCl 27344 [0,0,0,0,0,0|3,0,0]=3 7 B10R0.71 ICCCCCCCCCI 3850 [0,0,0,0,0,0|2,0,0]=2 8 B10R0.71 OCCCCCCCCCBr 23429 [0,0,0,0,0,0|1,0,0]=1 9 B9R0.45 BrCCCCCCCCBr 3905 [1,0,0,0,0,0|2,0,0]=3 10 B9R0.45 C#CCCCCCCCO 13081 [1,0,0,0,0,0|0,0,2]=3 11 B9R0.45 CCCCC#CCCCO 13076 [1,0,0,0,0,0|0,0,2]=3 12 B9R0.45 CCCCCC#CCCO 13073 [1,0,0,0,0,0|0,0,2]=3 13 B9R0.45 CCCCCCC#CCO 13067 [1,0,0,0,0,0|0,0,2]=3 14 B9R0.45 CCCCCCCCCBr 3809 [1,0,0,0,0,0|1,0,0]=2 15 B9R0.45 CCCCCCCCCI 3958 [1,0,0,0,0,0|1,0,0]=2 16 B9R0.45 ICCCCCCCCI 3851 [1,0,0,0,0,0|2,0,0]=3 17 B9R0.45 NCCCCNCCCN 36192 [1,0,0,0,0,0|3,0,0]=4 18 B9R0.45 NCCOCCOCCO 35409 [1,0,0,0,0,0|3,0,0]=4 19 B9R0.45 OCCCCCCCCO 36148 [1,0,0,0,0,0|1,0,0]=2 20 B11R0.3 BrCCCCCCCCCCBr 3873 [0,1,0,0,0,0|1,0,0]=2 21 B11R0.3 CCCCCCCCCCCBr 3840 [0,1,0,0,0,0|1,0,0]=2 22 B11R0.3 CCCCCCCCCCCO 35937 [0,1,0,0,0,0|0,0,0]=1 23 B11R0.3 ICCCCCCCCCCI 3844 [0,1,0,0,0,0|1,0,0]=2 24 B11R0.3 OCCCCCCCCCCBr 36230 [0,1,0,0,0,0|0,0,0]=1 25 B11R0.40 CCCCCCCCC(O)CO 12680 [0,1,0,0,0,0|0,0,0]=1 26 B11R0.148 CCCCCCCCCC(=O)[O-] 29720 [0,1,0,0,0,0|0,0,2]=3 27 B11R0.148 CCCCCCCCC[C@H](C)O 15557 [0,1,0,0,0,0|0,0,0]=1 28 B11R1.17 CC1CCCCN1CCCN 20240 [0,0,0,1,0,0|2,0,0]=3 29 B11R1.17 CCCCC1CCCCC1=O 20238 [0,0,0,1,0,0|0,0,2]=3 30 B11R1.28 NCCCCN1CCNCC1 12260 [0,0,0,1,0,0|3,0,0]=4 31 B11R1.28 NCCCNC1CCCCC1 20249 [0,0,0,1,0,0|2,0,0]=3 32 B11R1.28 OCCCCC1CCCCC1 16196 [0,0,0,1,0,0|0,0,0]=1 33 B11R1.117 NCCN1CCCCCCC1 23932 [0,0,0,1,0,0|2,0,0]=3 34 B8R0.4 BrCCCCCCCBr 3887 [2,0,0,0,0,0|2,0,0]=4 35 B8R0.4 C#CCCCCCCC 13060 [2,0,0,0,0,0|0,0,2]=4 36 B8R0.4 CCCCC#CCCO 13072 [2,0,0,0,0,0|0,0,2]=4 37 B8R0.4 CCCCCC#CCO 13066 [2,0,0,0,0,0|0,0,2]=4 38 B8R0.4 CCCCCCCCI 3959 [2,0,0,0,0,0|1,0,0]=3 39 B8R0.4 CCCCC\C=C\CO 18916 [2,0,0,0,0,0|0,0,2]=4 40 B8R0.4 CCCOCCCCCl 1931 [2,0,0,0,0,0|2,0,0]=4 41 B8R0.4 OCCCCCCCO 11489 [2,0,0,0,0,0|1,0,0]=3 42 B10R0.4 CCCCCCCCB(O)O 29487 [1,1,0,0,0,0|1,0,0]=3 43 B10R0.4 CCCCCCCCN(C)C 35306 [1,1,0,0,0,0|1,0,0]=3 44 B10R0.4 NCCCCCCCC(=O)O 13165 [1,1,0,0,0,0|1,0,1]=4 45 B12R0.5 CCCCCCCCCCCCBr 3768 [0,2,0,0,0,0|1,0,0]=3 46 B12R0.5 CCCCCCCCCCCCI 3943 [0,2,0,0,0,0|1,0,0]=3 47 B12R0.5 OCCCCCCCCCCCBr 28139 [0,2,0,0,0,0|0,0,0]=2 48 B12R0.5 OCCOCCOCCOCCO 21600 [0,2,0,0,0,0|2,0,0]=4 49 B12R0.5 OCCOCCOCCOCCO 32294 [0,2,0,0,0,0|2,0,0]=4 50 B12R0.234 CCCCCCCCCCB(O)O 26286 [0,2,0,0,0,0|0,0,0]=2 51 B12R0.234 O=C(O)CCCCCCCCCO 25651 [0,2,0,0,0,0|0,0,1]=3 52 B12R0.248 CCCCCCCCOC(=O)CN 12487 [0,2,0,0,0,0|1,0,1]=4 53 B12R0.248 COC(=O)CCCCCCCCO 18968 [0,2,0,0,0,0|0,0,1]=3 54 B12R0.248 OCCCCCCCCC(O)CO 32259 [0,2,0,0,0,0|0,0,0]=2 55 B12R0.4 CCCCCCCC(O)CC(=O)O 35410 [0,2,0,0,0,0|0,0,1]=3 56 B10R1.4 CN1CCCCC1CCCl 6740 [1,0,0,1,0,0|2,0,0]=4 57 B10R1.17 BrCCOC1CCCCO1 14787 [1,0,0,1,0,0|2,0,0]=4 58 B10R1.17 CCCCC1CCNCC1 2453 [1,0,0,1,0,0|1,0,0]=3 59 B10R1.17 CCCCC1CCNCC1 2488 [1,0,0,1,0,0|1,0,0]=3 60 B10R1.17 CCCCN1CCNCC1 9280 [1,0,0,1,0,0|2,0,0]=4 61 B10R1.17 CCCCN1CCOCC1 16812 [1,0,0,1,0,0|2,0,0]=4 62 B10R1.17 CCOCC1CCCCN1 17612 [1,0,0,1,0,0|2,0,0]=4 63 B10R1.17 COCCC1CCCCN1 23951 [1,0,0,1,0,0|2,0,0]=4 64 B10R1.17 OCCCC1CCNCC1 16201 [1,0,0,1,0,0|1,0,0]=3 65 B10R1.17 OCCOC1CCCCO1 31960 [1,0,0,1,0,0|2,0,0]=4 66 B10R1.20 CNC1CCCCC1NC 12674 [1,0,0,1,0,0|2,0,0]=4 67 B10R1.20 CN[C@@H]1CCCC[C@H]1NC 16304 [1,0,0,1,0,0|2,0,0]=4 68 B10R1.20 CN[C@@H]1CCCC[C@H]1NC 6786 [1,0,0,1,0,0|2,0,0]=4 69 B10R1.20 CN[C@H]1CCCC[C@@H]1NC 12676 [1,0,0,1,0,0|2,0,0]=4 70 B10R1.85 ClCCN1CCCCCC1 21389 [1,0,0,1,0,0|2,0,0]=4 71 B10R1.85 NCCN1CCCCCC1 23366 [1,0,0,1,0,0|2,0,0]=4 72 B12R1.8 CCCCCOC1=CCCCC1 20247 [0,1,0,1,0,0|1,0,1]=4 73 B12R1.8 OCCOCCN1CCNCC1 15877 [0,1,0,1,0,0|2,0,0]=4 74 B12R1.550 C1COCCOCCOCCO1 35198 [0,1,0,1,0,0|2,0,0]=4 75 B12R1.308 CCOC(=O)C1CCCCC1O 20254 [0,1,0,1,0,0|1,0,1]=4 76 B12R1.1 CCCCCC1CCC(O)CC1 20385 [0,1,0,1,0,0|1,0,0]=3 77 B12R1.30 CN(CCCN)C1CCCCC1 20250 [0,1,0,1,0,0|2,0,0]=4 78 B12R1.252 O=C(O)CCCC1CCCCC1 15521 [0,1,0,1,0,0|0,0,1]=3 79 B12R2.225 O[C@@H]1CCCC[C@H]1NC2CC2 35324 [0,0,0,2,0,0|1,0,0]=3 80 B12R2.4370 C1CCC2(CC1)CCNCC2 11406 [0,0,0,2,0,0|2,0,0]=4 81 B12R2.4370 C1CCC2(CC1)CCNCC2 16426 [0,0,0,2,0,0|2,0,0]=4 82 B12R2.18 NC1C(O)CC2CCCCC21 13955 [0,0,0,2,0,0|1,0,0]=3