0 B6R1.1 C1=COCCC1 9508 [0,0,0,0,0,0|1,0,2]=3 1 B6R1.1 C1CCNCC1 21964 [0,0,0,0,0,0|1,0,0]=1 2 B6R1.1 C1CCNCC1 7701 [0,0,0,0,0,0|1,0,0]=1 3 B6R1.1 C1CCOCC1 9509 [0,0,0,0,0,0|1,0,0]=1 4 B6R1.1 C1CCSCC1 10562 [0,0,0,0,0,0|1,0,0]=1 5 B6R1.1 C1CNCCN1 19047 [0,0,0,0,0,0|2,0,0]=2 6 B6R1.1 C1CNCCN1 24459 [0,0,0,0,0,0|2,0,0]=2 7 B6R1.1 C1COCCN1 15002 [0,0,0,0,0,0|2,0,0]=2 8 B6R1.1 C1COCCN1 18231 [0,0,0,0,0,0|2,0,0]=2 9 B6R1.1 C1CSCCN1 15746 [0,0,0,0,0,0|2,0,0]=2 10 B6R1.1 C1SCSCS1 36144 [0,0,0,0,0,0|3,0,0]=3 11 B7R1.3 BrC1=CCCCC1 29716 [0,1,0,0,0,0|0,0,2]=3 12 B7R1.3 BrC1CCCCN1 6734 [0,1,0,0,0,0|1,0,0]=2 13 B7R1.3 BrC1CCCNC1 6733 [0,1,0,0,0,0|1,0,0]=2 14 B7R1.3 BrC1CCNCC1 9060 [0,1,0,0,0,0|1,0,0]=2 15 B7R1.3 BrC1CCOCC1 13108 [0,1,0,0,0,0|1,0,0]=2 16 B7R1.3 CC1CCCCN1 7704 [0,1,0,0,0,0|1,0,0]=2 17 B7R1.3 CC1CCCNC1 7705 [0,1,0,0,0,0|1,0,0]=2 18 B7R1.3 CC1CCNCC1 7707 [0,1,0,0,0,0|1,0,0]=2 19 B7R1.3 CC1CNCCN1 8560 [0,1,0,0,0,0|2,0,0]=3 20 B7R1.3 CC1CNCCO1 14222 [0,1,0,0,0,0|2,0,0]=3 21 B7R1.3 CC1COCCN1 14221 [0,1,0,0,0,0|2,0,0]=3 22 B7R1.3 CC1COCCN1 17245 [0,1,0,0,0,0|2,0,0]=3 23 B7R1.3 CN1CCCCC1 7703 [0,1,0,0,0,0|1,0,0]=2 24 B7R1.3 CN1CCNCC1 15033 [0,1,0,0,0,0|2,0,0]=3 25 B7R1.3 CN1CCNCC1 8561 [0,1,0,0,0,0|2,0,0]=3 26 B7R1.3 CN1CCOCC1 17627 [0,1,0,0,0,0|2,0,0]=3 27 B7R1.3 CN1CCOCC1 18300 [0,1,0,0,0,0|2,0,0]=3 28 B7R1.3 C[C@@H]1CCCCN1 14248 [0,1,0,0,0,0|1,0,0]=2 29 B7R1.3 C[C@@H]1CNCCN1 13111 [0,1,0,0,0,0|2,0,0]=3 30 B7R1.3 C[C@@H]1CNCCN1 15034 [0,1,0,0,0,0|2,0,0]=3 31 B7R1.3 C[C@@H]1CNCCO1 15013 [0,1,0,0,0,0|2,0,0]=3 32 B7R1.3 C[C@@H]1CNCCO1 17029 [0,1,0,0,0,0|2,0,0]=3 33 B7R1.3 C[C@@H]1COCCN1 11363 [0,1,0,0,0,0|2,0,0]=3 34 B7R1.3 C[C@@H]1COCCN1 17244 [0,1,0,0,0,0|2,0,0]=3 35 B7R1.3 C[C@H]1CCCCN1 15597 [0,1,0,0,0,0|1,0,0]=2 36 B7R1.3 C[C@H]1CNCCN1 15035 [0,1,0,0,0,0|2,0,0]=3 37 B7R1.3 C[C@H]1CNCCO1 11359 [0,1,0,0,0,0|2,0,0]=3 38 B7R1.3 C[C@H]1CNCCO1 17028 [0,1,0,0,0,0|2,0,0]=3 39 B7R1.3 C[C@H]1COCCN1 11364 [0,1,0,0,0,0|2,0,0]=3 40 B7R1.3 C[C@H]1COCCN1 17226 [0,1,0,0,0,0|2,0,0]=3 41 B7R1.3 ClC1CCCCN1 6738 [0,1,0,0,0,0|1,0,0]=2 42 B7R1.3 ClC1CCNCC1 30446 [0,1,0,0,0,0|1,0,0]=2 43 B7R1.3 ClC1CCNCC1 6744 [0,1,0,0,0,0|1,0,0]=2 44 B7R1.3 ClC1CCOCC1 36112 [0,1,0,0,0,0|1,0,0]=2 45 B7R1.3 FC1CCCNC1 24370 [0,1,0,0,0,0|1,0,0]=2 46 B7R1.3 FC1CCNCC1 44985 [0,1,0,0,0,0|1,0,0]=2 47 B7R1.3 F[C@@H]1CCCNC1 24371 [0,1,0,0,0,0|1,0,0]=2 48 B7R1.3 F[C@H]1CCCNC1 24372 [0,1,0,0,0,0|1,0,0]=2 49 B7R1.3 IC1CCOCC1 44921 [0,1,0,0,0,0|1,0,0]=2 50 B7R1.3 NC1CCCCN1 6729 [0,1,0,0,0,0|1,0,0]=2 51 B7R1.3 NC1CCCNC1 6731 [0,1,0,0,0,0|1,0,0]=2 52 B7R1.3 NC1CCCNC1 6755 [0,1,0,0,0,0|1,0,0]=2 53 B7R1.3 NC1CCCOC1 20424 [0,1,0,0,0,0|1,0,0]=2 54 B7R1.3 NC1CCNCC1 6727 [0,1,0,0,0,0|1,0,0]=2 55 B7R1.3 NC1CCNCC1 7722 [0,1,0,0,0,0|1,0,0]=2 56 B7R1.3 NC1CCOCC1 22240 [0,1,0,0,0,0|1,0,0]=2 57 B7R1.3 NC1CCOCC1 26069 [0,1,0,0,0,0|1,0,0]=2 58 B7R1.3 NC1CCOCC1 9558 [0,1,0,0,0,0|1,0,0]=2 59 B7R1.3 NC1CCOCC1 9675 [0,1,0,0,0,0|1,0,0]=2 60 B7R1.3 NC1CCSCC1 18748 [0,1,0,0,0,0|1,0,0]=2 61 B7R1.3 NN1CCCCC1 23024 [0,1,0,0,0,0|1,0,0]=2 62 B7R1.3 NN1CCCCC1 23261 [0,1,0,0,0,0|1,0,0]=2 63 B7R1.3 NN1CCOCC1 14486 [0,1,0,0,0,0|2,0,0]=3 64 B7R1.3 N[C@@H]1CCCNC1 3013 [0,1,0,0,0,0|1,0,0]=2 65 B7R1.3 N[C@@H]1CCCOC1 19625 [0,1,0,0,0,0|1,0,0]=2 66 B7R1.3 N[C@@H]1CCCOC1 22289 [0,1,0,0,0,0|1,0,0]=2 67 B7R1.3 N[C@H]1CCCNC1 11476 [0,1,0,0,0,0|1,0,0]=2 68 B7R1.3 N[C@H]1CCCOC1 19623 [0,1,0,0,0,0|1,0,0]=2 69 B7R1.3 N[C@H]1CCCOC1 22290 [0,1,0,0,0,0|1,0,0]=2 70 B7R1.3 O=C1CCCCN1 16892 [0,1,0,0,0,0|1,0,1]=3 71 B7R1.3 O=C1CCCCO1 20208 [0,1,0,0,0,0|1,0,1]=3 72 B7R1.3 O=C1CCCNC1 24362 [0,1,0,0,0,0|1,0,1]=3 73 B7R1.3 O=C1CCCNC1 26624 [0,1,0,0,0,0|1,0,1]=3 74 B7R1.3 O=C1CCCOC1 15125 [0,1,0,0,0,0|1,0,1]=3 75 B7R1.3 O=C1CCCOC1 19912 [0,1,0,0,0,0|1,0,1]=3 76 B7R1.3 O=C1CCNCC1 6789 [0,1,0,0,0,0|1,0,1]=3 77 B7R1.3 O=C1CCNCC1 7756 [0,1,0,0,0,0|1,0,1]=3 78 B7R1.3 O=C1CCOCC1 9557 [0,1,0,0,0,0|1,0,1]=3 79 B7R1.3 O=C1CCSCC1 18603 [0,1,0,0,0,0|1,0,1]=3 80 B7R1.3 O=C1CNCCN1 23093 [0,1,0,0,0,0|2,0,1]=4 81 B7R1.3 O=C1CNCCN1 8557 [0,1,0,0,0,0|2,0,1]=4 82 B7R1.3 O=C1CNCCO1 27815 [0,1,0,0,0,0|2,0,1]=4 83 B7R1.3 O=C1COCCN1 25157 [0,1,0,0,0,0|2,0,1]=4 84 B7R1.3 O=C1COCCO1 14989 [0,1,0,0,0,0|2,0,1]=4 85 B7R1.3 O=C1NCCCN1 12422 [0,1,0,0,0,0|2,0,1]=4 86 B7R1.3 O=S1OCCCO1 21949 [0,1,0,0,0,0|3,0,0]=4 87 B7R1.3 OC1CCCCN1 6787 [0,1,0,0,0,0|1,0,0]=2 88 B7R1.3 OC1CCCNC1 6782 [0,1,0,0,0,0|1,0,0]=2 89 B7R1.3 OC1CCCNC1 6818 [0,1,0,0,0,0|1,0,0]=2 90 B7R1.3 OC1CCCOC1 20064 [0,1,0,0,0,0|1,0,0]=2 91 B7R1.3 OC1CCNCC1 6780 [0,1,0,0,0,0|1,0,0]=2 92 B7R1.3 OC1CCNCC1 7714 [0,1,0,0,0,0|1,0,0]=2 93 B7R1.3 OC1CCOCC1 10170 [0,1,0,0,0,0|1,0,0]=2 94 B7R1.3 O[C@@H]1CCCNC1 11310 [0,1,0,0,0,0|1,0,0]=2 95 B7R1.3 O[C@@H]1CCCNC1 24363 [0,1,0,0,0,0|1,0,0]=2 96 B7R1.3 O[C@@H]1CCCOC1 24398 [0,1,0,0,0,0|1,0,0]=2 97 B7R1.3 O[C@H]1CCCNC1 11309 [0,1,0,0,0,0|1,0,0]=2 98 B7R1.3 O[C@H]1CCCNC1 24364 [0,1,0,0,0,0|1,0,0]=2 99 B7R1.3 O[C@H]1CCCOC1 24399 [0,1,0,0,0,0|1,0,0]=2 100 B7R1.3 [O-]B1OCCCO1 44993 [0,1,0,0,0,0|3,0,0]=4 101 B5R0.2 BrCCCCBr 3870 [0,0,1,0,0,0|2,0,0]=3 102 B5R0.2 C#CCCCC 13057 [0,0,1,0,0,0|0,0,2]=3 103 B5R0.2 C#CCCCCl 34956 [0,0,1,0,0,0|1,0,2]=4 104 B5R0.2 C#CCCCO 2025 [0,0,1,0,0,0|1,0,2]=4 105 B5R0.2 CCC#CCBr 35958 [0,0,1,0,0,0|1,0,2]=4 106 B5R0.2 CCCC#CO 13063 [0,0,1,0,0,0|1,0,2]=4 107 B5R0.2 CCCCCI 3960 [0,0,1,0,0,0|1,0,0]=2 108 B5R0.2 CCCNCC 10270 [0,0,1,0,0,0|1,0,0]=2 109 B5R0.2 CCOCCBr 12476 [0,0,1,0,0,0|2,0,0]=3 110 B5R0.2 CCOCCCl 1932 [0,0,1,0,0,0|2,0,0]=3 111 B5R0.2 CNCCCN 26279 [0,0,1,0,0,0|2,0,0]=3 112 B5R0.2 CNCCCO 30456 [0,0,1,0,0,0|2,0,0]=3 113 B5R0.2 CNCCNC 31976 [0,0,1,0,0,0|2,0,0]=3 114 B5R0.2 COCCC#N 24839 [0,0,1,0,0,0|2,0,1]=4 115 B5R0.2 COCCC=O 24309 [0,0,1,0,0,0|2,0,1]=4 116 B5R0.2 COCCCBr 11240 [0,0,1,0,0,0|2,0,0]=3 117 B5R0.2 COCCCCl 18632 [0,0,1,0,0,0|2,0,0]=3 118 B5R0.2 COCCCN 16804 [0,0,1,0,0,0|2,0,0]=3 119 B5R0.2 COCCCO 1936 [0,0,1,0,0,0|2,0,0]=3 120 B5R0.2 COCCOC 18652 [0,0,1,0,0,0|2,0,0]=3 121 B5R0.2 ClCCCCBr 36136 [0,0,1,0,0,0|2,0,0]=3 122 B5R0.2 ICCCCI 3842 [0,0,1,0,0,0|2,0,0]=3 123 B5R0.2 N#CCCCBr 28726 [0,0,1,0,0,0|2,0,1]=4 124 B5R0.2 N#CCCCCl 26537 [0,0,1,0,0,0|2,0,1]=4 125 B5R0.2 NCCCCN 25424 [0,0,1,0,0,0|2,0,0]=3 126 B5R0.2 OCCCCCl 17292 [0,0,1,0,0,0|2,0,0]=3 127 B5R0.2 OCCCCCl 23235 [0,0,1,0,0,0|2,0,0]=3 128 B7R2.13 C1NCC2CC12 18421 [0,0,0,1,0,0|1,0,0]=2 129 B7R2.13 C1OCC2OC12 26470 [0,0,0,1,0,0|2,0,0]=3 130 B5R1.1 C1=CCNC1 18771 [0,0,0,0,1,0|1,0,2]=4 131 B5R1.1 C1=CCNC1 29078 [0,0,0,0,1,0|1,0,2]=4 132 B5R1.1 C1=CCOC1 3987 [0,0,0,0,1,0|1,0,2]=4 133 B5R1.1 C1=COCC1 12854 [0,0,0,0,1,0|1,0,2]=4 134 B5R1.1 C1=NCCO1 24989 [0,0,0,0,1,0|2,0,1]=4 135 B5R1.1 C1=NCCO1 8622 [0,0,0,0,1,0|2,0,1]=4 136 B5R1.1 C1CCNC1 19143 [0,0,0,0,1,0|1,0,0]=2 137 B5R1.1 C1CCOC1 12766 [0,0,0,0,1,0|1,0,0]=2 138 B5R1.1 C1CSCN1 35964 [0,0,0,0,1,0|2,0,0]=3 139 B5R1.1 C1CSCN1 36265 [0,0,0,0,1,0|2,0,0]=3 140 B7R1.24 C1CNCCNC1 8556 [0,0,0,0,0,1|1,0,0]=2 141 B7R1.24 C1CNCCOC1 25220 [0,0,0,0,0,1|1,0,0]=2 142 B4R0.2 CCCCBr 3752 [1,0,1,0,0,0|1,0,0]=3 143 B4R0.2 CCCCI 3939 [1,0,1,0,0,0|1,0,0]=3 144 B4R0.2 CCNCC 14036 [1,0,1,0,0,0|1,0,0]=3 145 B4R0.2 CCNCC 17237 [1,0,1,0,0,0|1,0,0]=3 146 B4R0.2 CCOCCl 18683 [1,0,1,0,0,0|2,0,0]=4 147 B4R0.2 CC[B+]CC 26091 [1,0,1,0,0,0|1,0,0]=3 148 B4R0.2 CNCCCl 35179 [1,0,1,0,0,0|2,0,0]=4 149 B4R0.2 CNCCN 4020 [1,0,1,0,0,0|2,0,0]=4 150 B4R0.2 COCCBr 2138 [1,0,1,0,0,0|2,0,0]=4 151 B4R0.2 COCCCl 1911 [1,0,1,0,0,0|2,0,0]=4 152 B4R0.2 COCCO 35138 [1,0,1,0,0,0|2,0,0]=4 153 B4R0.2 CSCCCl 35891 [1,0,1,0,0,0|2,0,0]=4 154 B4R0.2 CSCCN 19131 [1,0,1,0,0,0|2,0,0]=4 155 B4R0.2 CSCCO 10846 [1,0,1,0,0,0|2,0,0]=4 156 B4R0.2 C\C=C\CC 19602 [1,0,1,0,0,0|0,0,2]=4 157 B4R0.2 ICCCI 3858 [1,0,1,0,0,0|2,0,0]=4 158 B4R0.2 NCCCBr 18801 [1,0,1,0,0,0|2,0,0]=4 159 B4R0.2 NCCCN 10839 [1,0,1,0,0,0|2,0,0]=4 160 B6R0.1 CCC(C)CCO 35939 [0,1,1,0,0,0|1,0,0]=3 161 B6R0.1 COC(C)CCO 35942 [0,1,1,0,0,0|2,0,0]=4 162 B6R0.1 C[C@H](CO)CCO 30370 [0,1,1,0,0,0|2,0,0]=4 163 B6R0.1 OCC[C@@H](O)CO 29018 [0,1,1,0,0,0|2,0,0]=4 164 B6R0.4 C=C(C)CNCC 10272 [0,1,1,0,0,0|1,0,1]=4 165 B6R0.4 CC(=O)CCCCl 17207 [0,1,1,0,0,0|1,0,1]=4 166 B6R0.4 CC(Br)CCCBr 12546 [0,1,1,0,0,0|1,0,0]=3 167 B6R0.4 CC(C)NCCN 8612 [0,1,1,0,0,0|2,0,0]=4 168 B6R0.4 CCCCB(O)O 1765 [0,1,1,0,0,0|2,0,0]=4 169 B6R0.4 CCCCC(=O)Cl 21358 [0,1,1,0,0,0|1,0,1]=4 170 B6R0.4 CCCCC(=O)[O-] 27064 [0,1,1,0,0,0|1,0,1]=4 171 B6R0.4 CCCC[C@@H](C)N 6753 [0,1,1,0,0,0|0,0,0]=2 172 B6R0.4 CCCC[C@@H](C)O 6730 [0,1,1,0,0,0|0,0,0]=2 173 B6R0.4 CCCC[C@H](C)N 6750 [0,1,1,0,0,0|0,0,0]=2 174 B6R0.4 CCCC[C@H](C)O 6732 [0,1,1,0,0,0|0,0,0]=2 175 B6R0.4 CN(C)CCCCl 20698 [0,1,1,0,0,0|2,0,0]=4 176 B6R0.4 CNCCC(C)C 16229 [0,1,1,0,0,0|1,0,0]=3 177 B6R0.4 COCCC(O)Br 10478 [0,1,1,0,0,0|2,0,0]=4 178 B6R0.6 BrCCCCCBr 3909 [0,1,1,0,0,0|1,0,0]=3 179 B6R0.6 C#CCCCCC 13058 [0,1,1,0,0,0|0,0,1]=3 180 B6R0.6 C#CCCCCO 13078 [0,1,1,0,0,0|0,0,2]=4 181 B6R0.6 CC#CCCCO 13089 [0,1,1,0,0,0|0,0,2]=4 182 B6R0.6 CCCC#CCO 13064 [0,1,1,0,0,0|0,0,2]=4 183 B6R0.6 CCCCCC=O 3077 [0,1,1,0,0,0|0,0,1]=3 184 B6R0.6 CCCCCCBr 3776 [0,1,1,0,0,0|0,0,0]=2 185 B6R0.6 CCCCCCI 3945 [0,1,1,0,0,0|0,0,0]=2 186 B6R0.6 CCCCNCC 10254 [0,1,1,0,0,0|0,0,0]=2 187 B6R0.6 CCCCOCC 12525 [0,1,1,0,0,0|0,0,0]=2 188 B6R0.6 CCCOCCCl 14348 [0,1,1,0,0,0|1,0,0]=3 189 B6R0.6 CCC\C=C\CO 18917 [0,1,1,0,0,0|0,0,2]=4 190 B6R0.6 CCOCCC#N 24829 [0,1,1,0,0,0|1,0,1]=4 191 B6R0.6 CCOCCCO 1937 [0,1,1,0,0,0|1,0,0]=3 192 B6R0.6 COCCCCCl 1935 [0,1,1,0,0,0|1,0,0]=3 193 B6R0.6 COCCCCO 1938 [0,1,1,0,0,0|1,0,0]=3 194 B6R0.6 COCCOCCl 10093 [0,1,1,0,0,0|2,0,0]=4 195 B6R0.6 ClCCCCCBr 15271 [0,1,1,0,0,0|1,0,0]=3 196 B6R0.6 ClCCNCCCl 14168 [0,1,1,0,0,0|2,0,0]=4 197 B6R0.6 ClCCOCCCl 18689 [0,1,1,0,0,0|2,0,0]=4 198 B6R0.6 ICCCCCI 3853 [0,1,1,0,0,0|1,0,0]=3 199 B6R0.6 N#CCCCCBr 26949 [0,1,1,0,0,0|1,0,1]=4 200 B6R0.6 N#CCCCCCl 25473 [0,1,1,0,0,0|1,0,1]=4 201 B6R0.6 NCCOCCN 31824 [0,1,1,0,0,0|2,0,0]=4 202 B6R0.6 NCCOCCN 31825 [0,1,1,0,0,0|2,0,0]=4 203 B6R0.6 O=CCCCCCl 27418 [0,1,1,0,0,0|1,0,1]=4 204 B6R0.6 OCCCCCBr 22989 [0,1,1,0,0,0|1,0,0]=3 205 B6R0.6 OCCSCCO 35355 [0,1,1,0,0,0|2,0,0]=4 206 B6R1.2 BrC1=CCCC1 29715 [0,1,0,0,1,0|0,0,2]=4 207 B6R1.2 BrC1CCOC1 26260 [0,1,0,0,1,0|1,0,0]=3 208 B6R1.2 CC1=NCCC1 9412 [0,1,0,0,1,0|1,0,1]=4 209 B6R1.2 CC1CCCN1 11112 [0,1,0,0,1,0|1,0,0]=3 210 B6R1.2 CC1CCCN1 9410 [0,1,0,0,1,0|1,0,0]=3 211 B6R1.2 CC1CCCO1 10841 [0,1,0,0,1,0|1,0,0]=3 212 B6R1.2 CC1CCCS1 12832 [0,1,0,0,1,0|1,0,0]=3 213 B6R1.2 CC1CCNC1 19859 [0,1,0,0,1,0|1,0,0]=3 214 B6R1.2 CN1CCCC1 11143 [0,1,0,0,1,0|1,0,0]=3 215 B6R1.2 C[C@@H]1CCCN1 11117 [0,1,0,0,1,0|1,0,0]=3 216 B6R1.2 C[C@@H]1CCCN1 15593 [0,1,0,0,1,0|1,0,0]=3 217 B6R1.2 C[C@H]1CCCN1 11115 [0,1,0,0,1,0|1,0,0]=3 218 B6R1.2 C[C@H]1CCCN1 15594 [0,1,0,0,1,0|1,0,0]=3 219 B6R1.2 F[C@H]1CCNC1 35776 [0,1,0,0,1,0|1,0,0]=3 220 B6R1.2 NC1=NCCC1 32058 [0,1,0,0,1,0|1,0,1]=4 221 B6R1.2 NC1CCNC1 20096 [0,1,0,0,1,0|1,0,0]=3 222 B6R1.2 NC1CCNC1 30371 [0,1,0,0,1,0|1,0,0]=3 223 B6R1.2 NC1CCNC1 9196 [0,1,0,0,1,0|1,0,0]=3 224 B6R1.2 NC1CCOC1 20203 [0,1,0,0,1,0|1,0,0]=3 225 B6R1.2 NC1CCOC1 24733 [0,1,0,0,1,0|1,0,0]=3 226 B6R1.2 NN1CCCC1 4032 [0,1,0,0,1,0|1,0,0]=3 227 B6R1.2 NN1CCCC1 9801 [0,1,0,0,1,0|1,0,0]=3 228 B6R1.2 N[C@@H]1CCNC1 5728 [0,1,0,0,1,0|1,0,0]=3 229 B6R1.2 N[C@@H]1CCNC1 5730 [0,1,0,0,1,0|1,0,0]=3 230 B6R1.2 N[C@@H]1CCOC1 12612 [0,1,0,0,1,0|1,0,0]=3 231 B6R1.2 N[C@@H]1CCOC1 15496 [0,1,0,0,1,0|1,0,0]=3 232 B6R1.2 N[C@H]1CCNC1 11156 [0,1,0,0,1,0|1,0,0]=3 233 B6R1.2 N[C@H]1CCNC1 5729 [0,1,0,0,1,0|1,0,0]=3 234 B6R1.2 N[C@H]1CCOC1 15126 [0,1,0,0,1,0|1,0,0]=3 235 B6R1.2 O=C1CCCC1 30304 [0,1,0,0,1,0|0,0,1]=3 236 B6R1.2 O=C1CCCN1 19110 [0,1,0,0,1,0|1,0,1]=4 237 B6R1.2 O=C1CCNC1 21931 [0,1,0,0,1,0|1,0,1]=4 238 B6R1.2 O=C1CCOC1 15127 [0,1,0,0,1,0|1,0,1]=4 239 B6R1.2 O=C1CCSC1 5575 [0,1,0,0,1,0|1,0,1]=4 240 B6R1.2 O=S1CCCC1 12544 [0,1,0,0,1,0|1,0,0]=3 241 B6R1.2 OC1CC=CC1 29044 [0,1,0,0,1,0|0,0,2]=4 242 B6R1.2 OC1CCCC1 20387 [0,1,0,0,1,0|0,0,0]=2 243 B6R1.2 OC1CCNC1 11118 [0,1,0,0,1,0|1,0,0]=3 244 B6R1.2 OC1CCNC1 17435 [0,1,0,0,1,0|1,0,0]=3 245 B6R1.2 O[C@@H]1CCNC1 7469 [0,1,0,0,1,0|1,0,0]=3 246 B6R1.2 O[C@@H]1CCOC1 11341 [0,1,0,0,1,0|1,0,0]=3 247 B6R1.2 O[C@@H]1CCOC1 7071 [0,1,0,0,1,0|1,0,0]=3 248 B6R1.2 O[C@H]1CCNC1 14064 [0,1,0,0,1,0|1,0,0]=3 249 B6R1.2 O[C@H]1CCNC1 15695 [0,1,0,0,1,0|1,0,0]=3 250 B6R1.2 O[C@H]1CCNC1 8981 [0,1,0,0,1,0|1,0,0]=3 251 B6R1.2 O[C@H]1CCOC1 16209 [0,1,0,0,1,0|1,0,0]=3 252 B6R1.2 S=C1CCCN1 20272 [0,1,0,0,1,0|1,0,1]=4 253 B8R1.22 N[C@@H]1CCCCNC1 22272 [0,1,0,0,0,1|0,0,0]=2 254 B8R1.22 O=C1CCCCCC1 15555 [0,1,0,0,0,1|0,0,0]=2 255 B8R1.22 O=C1CCCCCN1 32271 [0,1,0,0,0,1|0,0,1]=3 256 B8R1.22 O=C1CCCCCO1 15924 [0,1,0,0,0,1|0,0,1]=3 257 B8R1.22 O=C1CCCNCC1 17662 [0,1,0,0,0,1|0,0,1]=3 258 B8R1.2 BrCC1CCCCC1 3103 [0,2,0,0,0,0|0,0,0]=2 259 B8R1.2 BrCC1CCNCC1 18594 [0,2,0,0,0,0|1,0,0]=3 260 B8R1.2 BrCC1CCOCC1 9559 [0,2,0,0,0,0|1,0,0]=3 261 B8R1.2 CCC1CCCCN1 6758 [0,2,0,0,0,0|1,0,0]=3 262 B8R1.2 CCN1CCCCC1 7713 [0,2,0,0,0,0|1,0,0]=3 263 B8R1.2 CCN1CCNCC1 8562 [0,2,0,0,0,0|2,0,0]=4 264 B8R1.2 CC[C@@H]1CCCCN1 15599 [0,2,0,0,0,0|1,0,0]=3 265 B8R1.2 CC[C@@H]1COCCN1 11361 [0,2,0,0,0,0|2,0,0]=4 266 B8R1.2 CC[C@@H]1COCCN1 17027 [0,2,0,0,0,0|2,0,0]=4 267 B8R1.2 CC[C@H]1CCCCN1 15598 [0,2,0,0,0,0|1,0,0]=3 268 B8R1.2 CC[C@H]1CNCCO1 11357 [0,2,0,0,0,0|2,0,0]=4 269 B8R1.2 CC[C@H]1CNCCO1 17498 [0,2,0,0,0,0|2,0,0]=4 270 B8R1.2 CC[C@H]1COCCN1 11362 [0,2,0,0,0,0|2,0,0]=4 271 B8R1.2 CC[C@H]1COCCN1 17024 [0,2,0,0,0,0|2,0,0]=4 272 B8R1.2 CNC1CCCNC1 6874 [0,2,0,0,0,0|1,0,0]=3 273 B8R1.2 CNC1CCOCC1 17652 [0,2,0,0,0,0|1,0,0]=3 274 B8R1.2 COC1CCNCC1 8024 [0,2,0,0,0,0|1,0,0]=3 275 B8R1.2 ClCC1CCCCC1 9647 [0,2,0,0,0,0|0,0,0]=2 276 B8R1.2 N#CC1CCCCN1 23031 [0,2,0,0,0,0|1,0,0]=3 277 B8R1.2 N#CC1CCCOC1 19542 [0,2,0,0,0,0|1,0,0]=3 278 B8R1.2 N#CC1CCNCC1 23464 [0,2,0,0,0,0|1,0,0]=3 279 B8R1.2 N#CC1CCNCC1 9349 [0,2,0,0,0,0|1,0,0]=3 280 B8R1.2 N#CC1CNCCO1 27765 [0,2,0,0,0,0|2,0,0]=4 281 B8R1.2 NCC1CCCCC1 20540 [0,2,0,0,0,0|0,0,0]=2 282 B8R1.2 NCC1CCCCN1 6725 [0,2,0,0,0,0|1,0,0]=3 283 B8R1.2 NCC1CCCNC1 35502 [0,2,0,0,0,0|1,0,0]=3 284 B8R1.2 NCC1CCCNC1 6723 [0,2,0,0,0,0|1,0,0]=3 285 B8R1.2 NCC1CCCOC1 14606 [0,2,0,0,0,0|1,0,0]=3 286 B8R1.2 NCC1CCCOC1 16813 [0,2,0,0,0,0|1,0,0]=3 287 B8R1.2 NCC1CCNCC1 6720 [0,2,0,0,0,0|1,0,0]=3 288 B8R1.2 NCC1CCOCC1 9707 [0,2,0,0,0,0|1,0,0]=3 289 B8R1.2 NCC1CCOCC1 9728 [0,2,0,0,0,0|1,0,0]=3 290 B8R1.2 NC[C@@H]1COCCO1 44854 [0,2,0,0,0,0|2,0,0]=4 291 B8R1.2 NNC1CCCCC1 24152 [0,2,0,0,0,0|0,0,0]=2 292 B8R1.2 NNC1CCCCC1 33541 [0,2,0,0,0,0|0,0,0]=2 293 B8R1.2 NNC1CCCCC1 33542 [0,2,0,0,0,0|0,0,0]=2 294 B8R1.2 NNC1CCOCC1 27377 [0,2,0,0,0,0|1,0,0]=3 295 B8R1.2 NNC1CCOCC1 32391 [0,2,0,0,0,0|1,0,0]=3 296 B8R1.2 NOC1CCCCO1 13867 [0,2,0,0,0,0|1,0,0]=3 297 B8R1.2 O=CC1CCCCC1 3082 [0,2,0,0,0,0|0,0,0]=2 298 B8R1.2 O=CC1CCCCN1 18309 [0,2,0,0,0,0|1,0,0]=3 299 B8R1.2 O=CC1CCCCN1 6773 [0,2,0,0,0,0|1,0,0]=3 300 B8R1.2 O=CC1CCCOC1 23588 [0,2,0,0,0,0|1,0,0]=3 301 B8R1.2 O=CC1CCNCC1 20422 [0,2,0,0,0,0|1,0,0]=3 302 B8R1.2 O=CC1CCNCC1 6774 [0,2,0,0,0,0|1,0,0]=3 303 B8R1.2 O=CC1CCOCC1 9736 [0,2,0,0,0,0|1,0,0]=3 304 B8R1.2 O=CN1CCCCC1 7728 [0,2,0,0,0,0|1,0,0]=3 305 B8R1.2 O=CN1CCNCC1 20982 [0,2,0,0,0,0|2,0,0]=4 306 B8R1.2 O=CN1CCOCC1 15134 [0,2,0,0,0,0|2,0,0]=4 307 B8R1.2 OCC1CCCCC1 3098 [0,2,0,0,0,0|0,0,0]=2 308 B8R1.2 OCC1CCCCN1 6779 [0,2,0,0,0,0|1,0,0]=3 309 B8R1.2 OCC1CCCCO1 9734 [0,2,0,0,0,0|1,0,0]=3 310 B8R1.2 OCC1CCCNC1 6775 [0,2,0,0,0,0|1,0,0]=3 311 B8R1.2 OCC1CCCOC1 35472 [0,2,0,0,0,0|1,0,0]=3 312 B8R1.2 OCC1CCCOC1 35472 [0,2,0,0,0,0|1,0,0]=3 313 B8R1.2 OCC1CCNCC1 6777 [0,2,0,0,0,0|1,0,0]=3 314 B8R1.2 OCC1CCNCC1 6819 [0,2,0,0,0,0|1,0,0]=3 315 B8R1.2 OCC1CCOCC1 7872 [0,2,0,0,0,0|1,0,0]=3 316 B8R1.2 OC[C@@H]1CCCNC1 16103 [0,2,0,0,0,0|1,0,0]=3 317 B8R1.2 OC[C@@H]1CNCCO1 24738 [0,2,0,0,0,0|2,0,0]=4 318 B8R1.2 OC[C@@H]1COCCN1 11411 [0,2,0,0,0,0|2,0,0]=4 319 B8R1.2 OC[C@@H]1COCCN1 21793 [0,2,0,0,0,0|2,0,0]=4 320 B8R1.2 OC[C@H]1CCCNC1 16102 [0,2,0,0,0,0|1,0,0]=3 321 B8R1.2 OC[C@H]1CNCCO1 25361 [0,2,0,0,0,0|2,0,0]=4 322 B8R1.2 OC[C@H]1COCCN1 11412 [0,2,0,0,0,0|2,0,0]=4 323 B8R1.2 OC[C@H]1COCCN1 16824 [0,2,0,0,0,0|2,0,0]=4 324 B8R1.2 [C-]#[N+]C1CCCCC1 20479 [0,2,0,0,0,0|0,0,0]=2 325 B8R1.3 BrC1CCC(Br)NC1 6747 [0,2,0,0,0,0|1,0,0]=3 326 B8R1.3 CC1CNC(C)CN1 8570 [0,2,0,0,0,0|2,0,0]=4 327 B8R1.3 CN1CCC(=O)CC1 8508 [0,2,0,0,0,0|1,0,1]=4 328 B8R1.3 CN1CCC(Cl)CC1 2461 [0,2,0,0,0,0|1,0,0]=3 329 B8R1.3 CN1CCC(Cl)CC1 6735 [0,2,0,0,0,0|1,0,0]=3 330 B8R1.3 CN1CCC(N)CC1 3981 [0,2,0,0,0,0|1,0,0]=3 331 B8R1.3 CN1CCC(N)CC1 7619 [0,2,0,0,0,0|1,0,0]=3 332 B8R1.3 CN1CCC(O)CC1 2460 [0,2,0,0,0,0|1,0,0]=3 333 B8R1.3 CN1CCN(C)CC1 8569 [0,2,0,0,0,0|2,0,0]=4 334 B8R1.3 CN1CCN(N)CC1 8577 [0,2,0,0,0,0|2,0,0]=4 335 B8R1.3 C[C@H]1CC[C@H](N)CC1 20721 [0,2,0,0,0,0|0,0,0]=2 336 B8R1.3 C[C@H]1CN[C@H](C)CN1 15878 [0,2,0,0,0,0|2,0,0]=4 337 B8R1.3 NC1CCC(Cl)CN1 6752 [0,2,0,0,0,0|1,0,0]=3 338 B8R1.3 N[C@H]1CC[C@@H](N)CC1 15131 [0,2,0,0,0,0|0,0,0]=2 339 B8R1.3 N[C@H]1CC[C@@H](O)CC1 20492 [0,2,0,0,0,0|0,0,0]=2 340 B8R1.3 N[C@H]1CC[C@@H](O)CC1 24009 [0,2,0,0,0,0|0,0,0]=2 341 B8R1.3 N[C@H]1CC[C@@H](O)CC1 24394 [0,2,0,0,0,0|0,0,0]=2 342 B8R1.3 N[C@H]1CC[C@H](N)CC1 15132 [0,2,0,0,0,0|0,0,0]=2 343 B8R1.3 N[C@H]1CC[C@H](O)CC1 19763 [0,2,0,0,0,0|0,0,0]=2 344 B8R1.3 N[C@H]1CC[C@H](O)CC1 5726 [0,2,0,0,0,0|0,0,0]=2 345 B8R1.3 O=C1CCC(=O)CC1 13686 [0,2,0,0,0,0|0,0,2]=4 346 B8R1.3 O=C1CCC(O)CN1 20072 [0,2,0,0,0,0|1,0,1]=4 347 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,2,0,0,0,0|1,0,1]=4 348 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,2,0,0,0,0|1,0,1]=4 349 B8R1.3 OC1CCC(O)CC1 10843 [0,2,0,0,0,0|0,0,0]=2 350 B8R1.3 OC1CSC(O)CS1 20480 [0,2,0,0,0,0|2,0,0]=4 351 B8R1.3 O[C@H]1CC[C@H](O)CC1 24603 [0,2,0,0,0,0|0,0,0]=2 352 B8R1.4 BrC1CCCC(Br)N1 6746 [0,2,0,0,0,0|1,0,0]=3 353 B8R1.4 BrC1CNCC(Br)C1 6745 [0,2,0,0,0,0|1,0,0]=3 354 B8R1.4 CC1CCNC(C)C1 6757 [0,2,0,0,0,0|1,0,0]=3 355 B8R1.4 CC1CNCC(C)C1 7709 [0,2,0,0,0,0|1,0,0]=3 356 B8R1.4 CC1CNCC(C)N1 8571 [0,2,0,0,0,0|2,0,0]=4 357 B8R1.4 CN1CCCC(O)C1 6759 [0,2,0,0,0,0|1,0,0]=3 358 B8R1.4 C[C@@H]1CN(C)CCN1 35531 [0,2,0,0,0,0|2,0,0]=4 359 B8R1.4 C[C@@H]1CNC[C@@H](C)O1 24849 [0,2,0,0,0,0|2,0,0]=4 360 B8R1.4 C[C@@H]1CNC[C@@H](C)O1 35396 [0,2,0,0,0,0|2,0,0]=4 361 B8R1.4 C[C@H]1CCC[C@@H](C)N1 35553 [0,2,0,0,0,0|1,0,0]=3 362 B8R1.4 C[C@H]1CNC[C@@H](C)N1 35970 [0,2,0,0,0,0|2,0,0]=4 363 B8R1.4 C[C@H]1CNC[C@@H](C)O1 16624 [0,2,0,0,0,0|2,0,0]=4 364 B8R1.4 NC1CCCC(O)C1 12673 [0,2,0,0,0,0|0,0,0]=2 365 B8R1.4 NC1CCNC(=O)C1 22226 [0,2,0,0,0,0|1,0,1]=4 366 B8R1.4 N[C@@H]1CCC[C@H](O)C1 19468 [0,2,0,0,0,0|0,0,0]=2 367 B8R1.4 N[C@H]1CCC[C@@H](N)C1 19481 [0,2,0,0,0,0|0,0,0]=2 368 B8R1.4 N[C@H]1CCC[C@H](N)C1 19480 [0,2,0,0,0,0|0,0,0]=2 369 B8R1.4 N[C@H]1CCC[C@H](O)C1 19472 [0,2,0,0,0,0|0,0,0]=2 370 B8R1.4 O=C1CCCC(=O)C1 11104 [0,2,0,0,0,0|0,0,2]=4 371 B8R1.4 OC1CCCC(O)C1 44853 [0,2,0,0,0,0|0,0,0]=2 372 B8R1.5 CC1CCCCC1=O 15725 [0,2,0,0,0,0|0,0,1]=3 373 B8R1.5 CC1CCCCC1O 10840 [0,2,0,0,0,0|0,0,0]=2 374 B8R1.5 CC1CCCNC1C 6756 [0,2,0,0,0,0|1,0,0]=3 375 B8R1.5 CC1CNCCC1=O 15830 [0,2,0,0,0,0|1,0,1]=4 376 B8R1.5 CC1CNCCN1C 9353 [0,2,0,0,0,0|2,0,0]=4 377 B8R1.5 NC1CCCCC1O 35400 [0,2,0,0,0,0|0,0,0]=2 378 B8R1.5 NC1COCCC1O 26557 [0,2,0,0,0,0|1,0,0]=3 379 B8R1.5 NN1CCCCC1=O 18113 [0,2,0,0,0,0|1,0,1]=4 380 B8R1.5 N[C@@H]1CCCC[C@@H]1O 15185 [0,2,0,0,0,0|0,0,0]=2 381 B8R1.5 N[C@@H]1CCCC[C@H]1N 5751 [0,2,0,0,0,0|0,0,0]=2 382 B8R1.5 N[C@@H]1CCCC[C@H]1O 15120 [0,2,0,0,0,0|0,0,0]=2 383 B8R1.5 N[C@@H]1CCCC[C@H]1O 15180 [0,2,0,0,0,0|0,0,0]=2 384 B8R1.5 N[C@@H]1CCCC[C@H]1O 19553 [0,2,0,0,0,0|0,0,0]=2 385 B8R1.5 N[C@@H]1CCOC[C@H]1O 27274 [0,2,0,0,0,0|1,0,0]=3 386 B8R1.5 N[C@H]1CCCC[C@@H]1N 11249 [0,2,0,0,0,0|0,0,0]=2 387 B8R1.5 N[C@H]1CCCC[C@@H]1N 5753 [0,2,0,0,0,0|0,0,0]=2 388 B8R1.5 N[C@H]1CCCC[C@@H]1O 15181 [0,2,0,0,0,0|0,0,0]=2 389 B8R1.5 N[C@H]1CCCC[C@@H]1O 17368 [0,2,0,0,0,0|0,0,0]=2 390 B8R1.5 N[C@H]1CCCC[C@H]1N 30381 [0,2,0,0,0,0|0,0,0]=2 391 B8R1.5 N[C@H]1CCCC[C@H]1O 14514 [0,2,0,0,0,0|0,0,0]=2 392 B8R1.5 N[C@H]1CCCC[C@H]1O 15183 [0,2,0,0,0,0|0,0,0]=2 393 B8R1.5 N[C@H]1CCCC[C@H]1O 19551 [0,2,0,0,0,0|0,0,0]=2 394 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,2,0,0,0,0|1,0,1]=4 395 B8R1.5 O=C1CCCCC1=O 13287 [0,2,0,0,0,0|0,0,2]=4 396 B8R1.5 O=C1CCCCC1Br 17636 [0,2,0,0,0,0|0,0,1]=3 397 B8R1.5 O=C1CCNCC1Br 14523 [0,2,0,0,0,0|1,0,1]=4 398 B8R1.5 O=C1CCOCC1F 26608 [0,2,0,0,0,0|1,0,1]=4 399 B8R1.5 O[C@@H]1CSSC[C@H]1O 21314 [0,2,0,0,0,0|2,0,0]=4 400 B8R1.72 CC1(C)CCCNC1 10316 [0,2,0,0,0,0|1,0,0]=3 401 B8R1.72 CC1(C)CCNCC1 36087 [0,2,0,0,0,0|1,0,0]=3 402 B8R1.72 CC1(C)CCNCC1 8038 [0,2,0,0,0,0|1,0,0]=3 403 B8R1.72 CC1(C)CNCCN1 17283 [0,2,0,0,0,0|2,0,0]=4 404 B8R1.72 CC1(O)CCCCC1 20381 [0,2,0,0,0,0|0,0,0]=2 405 B8R1.72 CC1(O)CCCCC1 26390 [0,2,0,0,0,0|0,0,0]=2 406 B8R1.72 CC1(O)CCNCC1 17607 [0,2,0,0,0,0|1,0,0]=3 407 B8R1.72 CC1(O)CCNCC1 30335 [0,2,0,0,0,0|1,0,0]=3 408 B8R1.72 C[N+]1([O-])CCOCC1 16095 [0,2,0,0,0,0|2,0,0]=4 409 B8R1.72 C[N+]1([O-])CCOCC1 16096 [0,2,0,0,0,0|2,0,0]=4 410 B8R1.72 C[N+]1([O-])CCOCC1 18767 [0,2,0,0,0,0|2,0,0]=4 411 B8R1.72 C[Si]1(C)CCCCC1 27252 [0,2,0,0,0,0|0,1,0]=3 412 B8R1.72 FC1(F)CCCNC1 10314 [0,2,0,0,0,0|1,0,0]=3 413 B8R1.72 FC1(F)CCNCC1 6797 [0,2,0,0,0,0|1,0,0]=3 414 B8R1.72 O=S1(=O)CCCCN1 33754 [0,2,0,0,0,0|2,0,0]=4 415 B8R1.72 O=S1(=O)CCCCO1 35222 [0,2,0,0,0,0|2,0,0]=4 416 B8R1.72 O=S1(=O)CCNCC1 10419 [0,2,0,0,0,0|2,0,0]=4 417 B8R1.72 O=S1(=O)CCNCC1 10420 [0,2,0,0,0,0|2,0,0]=4 418 B8R1.72 O=S1(=O)CCNCC1 30342 [0,2,0,0,0,0|2,0,0]=4 419 B6R1.3 COC[C@@H]1CO1 5856 [0,0,1,1,0,0|2,0,0]=4 420 B6R1.3 COC[C@H]1CO1 5851 [0,0,1,1,0,0|2,0,0]=4 421 B6R1.3 CONC1CC1 25856 [0,0,1,1,0,0|2,0,0]=4 422 B6R1.3 N#CCC1CC1 28859 [0,0,1,1,0,0|1,0,1]=4 423 B6R1.3 NCCN1CC1 14229 [0,0,1,1,0,0|2,0,0]=4 424 B6R1.3 OCCC1CC1 28819 [0,0,1,1,0,0|1,0,0]=3 425 B6R1.6 BrCC1CCC1 23272 [0,0,1,1,0,0|1,0,0]=3 426 B6R1.6 N#CC1CCC1 25445 [0,0,1,1,0,0|1,0,1]=4 427 B6R1.6 NCC1CCC1 21304 [0,0,1,1,0,0|1,0,0]=3 428 B6R1.6 NCC1COC1 23208 [0,0,1,1,0,0|2,0,0]=4 429 B6R1.6 O=CC1CCC1 23840 [0,0,1,1,0,0|1,0,1]=4 430 B6R1.6 OCC1CCC1 23465 [0,0,1,1,0,0|1,0,0]=3 431 B6R1.6 OCC1CNC1 19094 [0,0,1,1,0,0|2,0,0]=4 432 B6R1.6 OCC1COC1 29376 [0,0,1,1,0,0|2,0,0]=4 433 B8R2.25 C1=CCC2OC2C1 32357 [0,0,0,1,0,1|0,0,2]=4 434 B8R2.34 C1=CC2CCC1C2 21060 [0,1,0,1,0,0|0,0,2]=4 435 B8R2.34 C1CC2CCC1C2 21603 [0,1,0,1,0,0|0,0,0]=2 436 B8R2.34 C1O[C@H]2CN[C@@H]1C2 35401 [0,1,0,1,0,0|2,0,0]=4 437 B4R1.1 C1CNC1 22634 [0,0,0,0,2,0|1,0,0]=3 438 B8R1.49 C1=CCCC=CCC1 16018 [0,0,0,0,0,2|0,0,2]=4 439 B8R1.49 C1=CCCC=CCC1 16019 [0,0,0,0,0,2|0,0,2]=4 440 B8R1.49 C1=CCCC=CCC1 24863 [0,0,0,0,0,2|0,0,2]=4 441 B8R1.49 C1=CCCC=CCC1 35299 [0,0,0,0,0,2|0,0,2]=4 442 B8R1.49 C1=CCCC=CCC1 36028 [0,0,0,0,0,2|0,0,2]=4 443 B8R1.49 [CH]1[CH]CC[CH][CH]CC1 26487 [0,0,0,0,0,2|0,0,2]=4