0 B7R0.1 BrCCCCCCBr 3894 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.1 C#CCCCCCC 13059 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.1 C#CCCCCCO 13080 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.1 C=CCCCCCBr 26398 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.1 C=CCCCCCCl 25249 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.1 CCCCC#CCO 13065 [0,0,0,0,0,0|1,0,1]=2 6 B7R0.1 CCCCCCCBr 3775 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.1 CCCCCCCI 3944 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.1 CCCC\C=C\CO 18918 [0,0,0,0,0,0|1,0,1]=2 9 B7R0.1 CCOCCCCCl 1933 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.1 ICCCCCCI 3846 [0,0,0,0,0,0|3,0,0]=3 11 B7R0.1 N#CCCCCCBr 12505 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.1 NCCCCCCO 13750 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.1 NCC[Se][Se]CCN 30278 [0,0,0,0,0,0|3,1,0]=4 14 B7R0.1 OCCCCCCCl 16921 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.6 BrCCCCCBr 3909 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.6 C#CCCCCC 13058 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.6 C#CCCCCO 13078 [1,0,0,0,0,0|0,0,2]=3 18 B6R0.6 CC#CCCCO 13089 [1,0,0,0,0,0|0,0,2]=3 19 B6R0.6 CCCC#CCO 13064 [1,0,0,0,0,0|0,0,2]=3 20 B6R0.6 CCCCCC=O 3077 [1,0,0,0,0,0|0,0,2]=3 21 B6R0.6 CCCCCCBr 3776 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.6 CCCCCCI 3945 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.6 CCCCNCC 10254 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.6 CCCCOCC 12525 [1,0,0,0,0,0|0,0,0]=1 25 B6R0.6 CCCOCCCl 14348 [1,0,0,0,0,0|1,0,0]=2 26 B6R0.6 CCC\C=C\CO 18917 [1,0,0,0,0,0|0,0,2]=3 27 B6R0.6 CCOCCC#N 24829 [1,0,0,0,0,0|1,0,1]=3 28 B6R0.6 CCOCCCO 1937 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.6 COCCCCCl 1935 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.6 COCCCCO 1938 [1,0,0,0,0,0|1,0,0]=2 31 B6R0.6 COCCOCCl 10093 [1,0,0,0,0,0|2,0,0]=3 32 B6R0.6 ClCCCCCBr 15271 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.6 ClCCNCCCl 14168 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.6 ClCCOCCCl 18689 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.6 ICCCCCI 3853 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.6 N#CCCCCBr 26949 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.6 N#CCCCCCl 25473 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.6 NCCOCCN 31824 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.6 NCCOCCN 31825 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.6 O=CCCCCCl 27418 [1,0,0,0,0,0|1,0,2]=4 41 B6R0.6 OCCCCCBr 22989 [1,0,0,0,0,0|1,0,0]=2 42 B6R0.6 OCCSCCO 35355 [1,0,0,0,0,0|1,1,0]=3 43 B8R0.4 BrCCCCCCCBr 3887 [0,1,0,0,0,0|2,0,0]=3 44 B8R0.4 C#CCCCCCCC 13060 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.4 CCCCC#CCCO 13072 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.4 CCCCCC#CCO 13066 [0,1,0,0,0,0|1,0,1]=3 47 B8R0.4 CCCCCCCCI 3959 [0,1,0,0,0,0|2,0,0]=3 48 B8R0.4 CCCCC\C=C\CO 18916 [0,1,0,0,0,0|1,0,1]=3 49 B8R0.4 CCCOCCCCCl 1931 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.4 OCCCCCCCO 11489 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.6 C#CC(O)CCCCC 11033 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.6 C=CC(=O)OCCCC 21089 [0,1,0,0,0,0|1,0,2]=4 53 B8R0.7 CCCCCCB(O)O 29486 [0,1,0,0,0,0|2,0,0]=3 54 B8R0.7 CCCCCCC(C)=O 26418 [0,1,0,0,0,0|1,0,2]=4 55 B8R0.7 CCCCCCC(C)O 21480 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.7 CCCCCC[C@@H](C)N 6754 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.7 CCCCCC[C@@H](C)O 6072 [0,1,0,0,0,0|1,0,0]=2 58 B8R0.7 CCCCCC[C@H](C)N 6748 [0,1,0,0,0,0|2,0,0]=3 59 B8R0.7 CCCCCC[C@H](C)O 17259 [0,1,0,0,0,0|1,0,0]=2 60 B8R0.7 CCCCCC[C@H](C)O 6073 [0,1,0,0,0,0|1,0,0]=2 61 B8R0.7 COCCOCC(=O)Cl 36078 [0,1,0,0,0,0|1,0,2]=4 62 B8R0.7 COCCOCC(=O)O 31986 [0,1,0,0,0,0|1,0,1]=3 63 B8R0.7 NCCCCCC(=O)O 35821 [0,1,0,0,0,0|2,0,1]=4 64 B8R0.7 O=C(O)CCCCCBr 3777 [0,1,0,0,0,0|2,0,1]=4 65 B8R1.2 BrCC1CCCCC1 3103 [0,0,0,1,0,0|2,0,0]=3 66 B8R1.2 BrCC1CCNCC1 18594 [0,0,0,1,0,0|3,0,0]=4 67 B8R1.2 BrCC1CCOCC1 9559 [0,0,0,1,0,0|3,0,0]=4 68 B8R1.2 CCC1CCCCN1 6758 [0,0,0,1,0,0|2,0,0]=3 69 B8R1.2 CCN1CCCCC1 7713 [0,0,0,1,0,0|3,0,0]=4 70 B8R1.2 CC[C@@H]1CCCCN1 15599 [0,0,0,1,0,0|2,0,0]=3 71 B8R1.2 CC[C@@H]1COCCN1 11361 [0,0,0,1,0,0|1,0,0]=2 72 B8R1.2 CC[C@@H]1COCCN1 17027 [0,0,0,1,0,0|1,0,0]=2 73 B8R1.2 CC[C@H]1CCCCN1 15598 [0,0,0,1,0,0|2,0,0]=3 74 B8R1.2 CC[C@H]1CNCCO1 11357 [0,0,0,1,0,0|1,0,0]=2 75 B8R1.2 CC[C@H]1CNCCO1 17498 [0,0,0,1,0,0|1,0,0]=2 76 B8R1.2 CC[C@H]1COCCN1 11362 [0,0,0,1,0,0|1,0,0]=2 77 B8R1.2 CC[C@H]1COCCN1 17024 [0,0,0,1,0,0|1,0,0]=2 78 B8R1.2 CNC1CCCNC1 6874 [0,0,0,1,0,0|3,0,0]=4 79 B8R1.2 ClCC1CCCCC1 9647 [0,0,0,1,0,0|2,0,0]=3 80 B8R1.2 N#CC1CCCCN1 23031 [0,0,0,1,0,0|2,0,1]=4 81 B8R1.2 N#CC1CCCOC1 19542 [0,0,0,1,0,0|2,0,1]=4 82 B8R1.2 N#CC1CNCCO1 27765 [0,0,0,1,0,0|2,0,1]=4 83 B8R1.2 NCC1CCCCC1 20540 [0,0,0,1,0,0|2,0,0]=3 84 B8R1.2 NCC1CCCCN1 6725 [0,0,0,1,0,0|2,0,0]=3 85 B8R1.2 NCC1CCCNC1 35502 [0,0,0,1,0,0|3,0,0]=4 86 B8R1.2 NCC1CCCNC1 6723 [0,0,0,1,0,0|3,0,0]=4 87 B8R1.2 NCC1CCCOC1 14606 [0,0,0,1,0,0|2,0,0]=3 88 B8R1.2 NCC1CCCOC1 16813 [0,0,0,1,0,0|2,0,0]=3 89 B8R1.2 NCC1CCNCC1 6720 [0,0,0,1,0,0|3,0,0]=4 90 B8R1.2 NCC1CCOCC1 9707 [0,0,0,1,0,0|3,0,0]=4 91 B8R1.2 NCC1CCOCC1 9728 [0,0,0,1,0,0|3,0,0]=4 92 B8R1.2 NC[C@@H]1COCCO1 44854 [0,0,0,1,0,0|1,0,0]=2 93 B8R1.2 NNC1CCCCC1 24152 [0,0,0,1,0,0|3,0,0]=4 94 B8R1.2 NNC1CCCCC1 33541 [0,0,0,1,0,0|3,0,0]=4 95 B8R1.2 NNC1CCCCC1 33542 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.2 NOC1CCCCO1 13867 [0,0,0,1,0,0|2,0,0]=3 97 B8R1.2 O=CC1CCCCC1 3082 [0,0,0,1,0,0|1,0,2]=4 98 B8R1.2 O=CC1CCCCN1 18309 [0,0,0,1,0,0|1,0,2]=4 99 B8R1.2 O=CC1CCCCN1 6773 [0,0,0,1,0,0|1,0,2]=4 100 B8R1.2 O=CC1CCCOC1 23588 [0,0,0,1,0,0|2,0,1]=4 101 B8R1.2 OCC1CCC=CO1 9703 [0,0,0,1,0,0|0,0,2]=3 102 B8R1.2 OCC1CCCCC1 3098 [0,0,0,1,0,0|1,0,0]=2 103 B8R1.2 OCC1CCCCN1 6779 [0,0,0,1,0,0|1,0,0]=2 104 B8R1.2 OCC1CCCCO1 9734 [0,0,0,1,0,0|0,0,0]=1 105 B8R1.2 OCC1CCCNC1 6775 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.2 OCC1CCCOC1 35472 [0,0,0,1,0,0|2,0,0]=3 107 B8R1.2 OCC1CCCOC1 35472 [0,0,0,1,0,0|2,0,0]=3 108 B8R1.2 OCC1CCNCC1 6777 [0,0,0,1,0,0|2,0,0]=3 109 B8R1.2 OCC1CCNCC1 6819 [0,0,0,1,0,0|2,0,0]=3 110 B8R1.2 OCC1CCOCC1 7872 [0,0,0,1,0,0|2,0,0]=3 111 B8R1.2 OC[C@@H]1CCCNC1 16103 [0,0,0,1,0,0|2,0,0]=3 112 B8R1.2 OC[C@@H]1CNCCO1 24738 [0,0,0,1,0,0|1,0,0]=2 113 B8R1.2 OC[C@@H]1COCCN1 11411 [0,0,0,1,0,0|2,0,0]=3 114 B8R1.2 OC[C@@H]1COCCN1 21793 [0,0,0,1,0,0|2,0,0]=3 115 B8R1.2 OC[C@H]1CCCNC1 16102 [0,0,0,1,0,0|2,0,0]=3 116 B8R1.2 OC[C@H]1CNCCO1 25361 [0,0,0,1,0,0|1,0,0]=2 117 B8R1.2 OC[C@H]1COCCN1 11412 [0,0,0,1,0,0|2,0,0]=3 118 B8R1.2 OC[C@H]1COCCN1 16824 [0,0,0,1,0,0|2,0,0]=3 119 B8R1.2 [C-]#[N+]C1CCCCC1 20479 [0,0,0,1,0,0|3,0,0]=4 120 B8R1.5 CC1CCCCC1=O 15725 [0,0,0,1,0,0|1,0,2]=4 121 B8R1.5 CC1CCCCC1O 10840 [0,0,0,1,0,0|1,0,0]=2 122 B8R1.5 CC1CCCNC1C 6756 [0,0,0,1,0,0|3,0,0]=4 123 B8R1.5 CC1CNCCN1C 9353 [0,0,0,1,0,0|3,0,0]=4 124 B8R1.5 NC1CCCCC1O 35400 [0,0,0,1,0,0|2,0,0]=3 125 B8R1.5 NC1COCCC1O 26557 [0,0,0,1,0,0|2,0,0]=3 126 B8R1.5 N[C@@H]1CCCC[C@@H]1O 15185 [0,0,0,1,0,0|2,0,0]=3 127 B8R1.5 N[C@@H]1CCCC[C@H]1N 5751 [0,0,0,1,0,0|3,0,0]=4 128 B8R1.5 N[C@@H]1CCCC[C@H]1O 15120 [0,0,0,1,0,0|2,0,0]=3 129 B8R1.5 N[C@@H]1CCCC[C@H]1O 15180 [0,0,0,1,0,0|2,0,0]=3 130 B8R1.5 N[C@@H]1CCCC[C@H]1O 19553 [0,0,0,1,0,0|2,0,0]=3 131 B8R1.5 N[C@@H]1CCOC[C@H]1O 27274 [0,0,0,1,0,0|1,0,0]=2 132 B8R1.5 N[C@H]1CCCC[C@@H]1N 11249 [0,0,0,1,0,0|3,0,0]=4 133 B8R1.5 N[C@H]1CCCC[C@@H]1N 5753 [0,0,0,1,0,0|3,0,0]=4 134 B8R1.5 N[C@H]1CCCC[C@@H]1O 15181 [0,0,0,1,0,0|2,0,0]=3 135 B8R1.5 N[C@H]1CCCC[C@@H]1O 17368 [0,0,0,1,0,0|2,0,0]=3 136 B8R1.5 N[C@H]1CCCC[C@H]1N 30381 [0,0,0,1,0,0|3,0,0]=4 137 B8R1.5 N[C@H]1CCCC[C@H]1O 14514 [0,0,0,1,0,0|2,0,0]=3 138 B8R1.5 N[C@H]1CCCC[C@H]1O 15183 [0,0,0,1,0,0|2,0,0]=3 139 B8R1.5 N[C@H]1CCCC[C@H]1O 19551 [0,0,0,1,0,0|2,0,0]=3 140 B8R1.5 O=C1CCOCC1F 26608 [0,0,0,1,0,0|2,0,1]=4 141 B8R1.5 O[C@@H]1CSSC[C@H]1O 21314 [0,0,0,1,0,0|2,1,0]=4 142 B8R1.8 BrCCC1OCCO1 35931 [0,0,0,1,0,0|1,0,0]=2 143 B8R1.8 C#CCN1CCCC1 34171 [0,0,0,1,0,0|2,0,1]=4 144 B8R1.8 C#CCN1CCCC1 34767 [0,0,0,1,0,0|2,0,1]=4 145 B8R1.8 COCC1CCCN1 23933 [0,0,0,1,0,0|3,0,0]=4 146 B8R1.8 COC[C@@H]1CCCN1 18171 [0,0,0,1,0,0|3,0,0]=4 147 B8R1.8 COC[C@H]1CCCN1 8186 [0,0,0,1,0,0|3,0,0]=4 148 B8R1.8 ClCCN1CCCC1 9357 [0,0,0,1,0,0|2,0,0]=3 149 B8R1.8 NCCC1OCCO1 16803 [0,0,0,1,0,0|1,0,0]=2 150 B8R1.8 NCCN1CCCC1 19139 [0,0,0,1,0,0|2,0,0]=3 151 B8R1.8 NCC[C@H]1CCCN1 20494 [0,0,0,1,0,0|3,0,0]=4 152 B8R1.8 OCCN1CCCC1 16773 [0,0,0,1,0,0|1,0,0]=2 153 B8R1.11 CN1CCCC1CO 9180 [0,0,0,1,0,0|2,0,0]=3 154 B8R1.11 CN1CCC[C@H]1CO 7069 [0,0,0,1,0,0|2,0,0]=3 155 B8R1.22 N[C@@H]1CCCCNC1 22272 [0,0,0,1,0,0|2,0,0]=3 156 B8R1.22 O=C1CCCCCC1 15555 [0,0,0,1,0,0|1,0,2]=4 157 B8R1.22 O=C1CCCCCO1 15924 [0,0,0,1,0,0|2,0,1]=4 158 B5R0.2 BrCCCCBr 3870 [2,0,0,0,0,0|2,0,0]=4 159 B5R0.2 C#CCCCC 13057 [2,0,0,0,0,0|0,0,2]=4 160 B5R0.2 C#CCCCO 2025 [2,0,0,0,0,0|0,0,2]=4 161 B5R0.2 CCCC#CO 13063 [2,0,0,0,0,0|0,0,2]=4 162 B5R0.2 CCCCCI 3960 [2,0,0,0,0,0|1,0,0]=3 163 B5R0.2 CCCNCC 10270 [2,0,0,0,0,0|1,0,0]=3 164 B5R0.2 CCOCCBr 12476 [2,0,0,0,0,0|1,0,0]=3 165 B5R0.2 CCOCCCl 1932 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.2 CNCCCN 26279 [2,0,0,0,0,0|2,0,0]=4 167 B5R0.2 CNCCCO 30456 [2,0,0,0,0,0|1,0,0]=3 168 B5R0.2 CNCCNC 31976 [2,0,0,0,0,0|2,0,0]=4 169 B5R0.2 COCCC#N 24839 [2,0,0,0,0,0|1,0,1]=4 170 B5R0.2 COCCC=O 24309 [2,0,0,0,0,0|1,0,1]=4 171 B5R0.2 COCCCBr 11240 [2,0,0,0,0,0|1,0,0]=3 172 B5R0.2 COCCCCl 18632 [2,0,0,0,0,0|1,0,0]=3 173 B5R0.2 COCCCN 16804 [2,0,0,0,0,0|1,0,0]=3 174 B5R0.2 COCCCO 1936 [2,0,0,0,0,0|1,0,0]=3 175 B5R0.2 COCCOC 18652 [2,0,0,0,0,0|1,0,0]=3 176 B5R0.2 ClCCCCBr 36136 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.2 ICCCCI 3842 [2,0,0,0,0,0|2,0,0]=4 178 B5R0.2 NCCCCN 25424 [2,0,0,0,0,0|2,0,0]=4 179 B5R0.2 OCCCCCl 17292 [2,0,0,0,0,0|1,0,0]=3 180 B5R0.2 OCCCCCl 23235 [2,0,0,0,0,0|1,0,0]=3 181 B7R0.3 CC(CO)CCCO 25460 [1,1,0,0,0,0|1,0,0]=3 182 B7R0.3 CCCCC(Br)CBr 3891 [1,1,0,0,0,0|1,0,0]=3 183 B7R0.3 CSCC[C@@H](N)CO 12299 [1,1,0,0,0,0|1,0,0]=3 184 B7R0.3 CSCC[C@H](N)CO 25150 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.4 CC(=O)CCCCCl 29051 [1,1,0,0,0,0|1,0,1]=4 186 B7R0.4 CC(C)CCCCBr 35107 [1,1,0,0,0,0|1,0,0]=3 187 B7R0.4 CCCCCB(O)O 27260 [1,1,0,0,0,0|1,0,0]=3 188 B7R0.4 CCCCCC(=O)Cl 21359 [1,1,0,0,0,0|0,0,2]=4 189 B7R0.4 CCCCCC(C)O 3094 [1,1,0,0,0,0|0,0,0]=2 190 B7R0.4 CCCCC[C@@H](C)O 6739 [1,1,0,0,0,0|0,0,0]=2 191 B7R0.4 CCCCC[C@H](C)O 6736 [1,1,0,0,0,0|0,0,0]=2 192 B7R0.4 NCCCCC(=O)O 18964 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.4 NCCCCC(=O)O 31880 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.4 O=C(O)CCCCBr 3843 [1,1,0,0,0,0|1,0,1]=4 195 B7R0.7 C=C(OCC)OCC 32224 [1,1,0,0,0,0|1,0,1]=4 196 B7R0.7 CCCC(N)CCC 12594 [1,1,0,0,0,0|1,0,0]=3 197 B7R0.7 CCOC(=O)CCBr 25427 [1,1,0,0,0,0|1,0,1]=4 198 B7R0.7 CCOC(=O)CCN 10927 [1,1,0,0,0,0|1,0,1]=4 199 B7R0.7 CCOC(=O)CNC 10917 [1,1,0,0,0,0|1,0,1]=4 200 B7R0.7 CCOP(C)OCC 35787 [1,1,0,0,0,0|2,0,0]=4 201 B9R0.2 CC(C)CCCCCCBr 18956 [0,2,0,0,0,0|2,0,0]=4 202 B9R0.2 CCCCCCCC(=O)[O-] 12870 [0,2,0,0,0,0|1,0,1]=4 203 B9R0.45 BrCCCCCCCCBr 3905 [0,2,0,0,0,0|2,0,0]=4 204 B9R0.45 C#CCCCCCCCO 13081 [0,2,0,0,0,0|1,0,0]=3 205 B9R0.45 CCCCC#CCCCO 13076 [0,2,0,0,0,0|1,0,0]=3 206 B9R0.45 CCCCCC#CCCO 13073 [0,2,0,0,0,0|1,0,0]=3 207 B9R0.45 CCCCCCC#CCO 13067 [0,2,0,0,0,0|1,0,0]=3 208 B9R0.45 CCCCCCCCCBr 3809 [0,2,0,0,0,0|2,0,0]=4 209 B9R0.45 CCCCCCCCCI 3958 [0,2,0,0,0,0|2,0,0]=4 210 B9R0.45 ICCCCCCCCI 3851 [0,2,0,0,0,0|2,0,0]=4 211 B9R0.45 NCCCCNCCCN 36192 [0,2,0,0,0,0|2,0,0]=4 212 B9R0.45 NCCNCCNCCN 21105 [0,2,0,0,0,0|2,0,0]=4 213 B9R0.45 NCCOCCOCCO 35409 [0,2,0,0,0,0|0,0,0]=2 214 B9R0.45 OCCCCCCCCO 36148 [0,2,0,0,0,0|1,0,0]=3 215 B9R0.46 CCC(C)CCCCCBr 18977 [0,2,0,0,0,0|2,0,0]=4 216 B9R0.46 CCCCCCC(C)CBr 18952 [0,2,0,0,0,0|2,0,0]=4 217 B9R0.46 CCCCCCC(O)CO 36051 [0,2,0,0,0,0|1,0,0]=3 218 B9R0.24 CC[C@@H](O)CC[C@H](O)CC 30308 [0,2,0,0,0,0|2,0,0]=4 219 B9R0.24 COC(C)COC(C)CO 4050 [0,2,0,0,0,0|1,0,0]=3 220 B7R1.1 BrCC1CCCC1 3104 [1,0,0,1,0,0|1,0,0]=3 221 B7R1.1 BrCC1CCCO1 6941 [1,0,0,1,0,0|1,0,0]=3 222 B7R1.1 BrCC1CCOC1 24395 [1,0,0,1,0,0|1,0,0]=3 223 B7R1.1 BrCC1OCCO1 31979 [1,0,0,1,0,0|1,0,0]=3 224 B7R1.1 CCC1=NCCO1 12821 [1,0,0,1,0,0|1,0,1]=4 225 B7R1.1 CCN1CCCC1 36488 [1,0,0,1,0,0|1,0,0]=3 226 B7R1.1 CNC1CCNC1 11207 [1,0,0,1,0,0|2,0,0]=4 227 B7R1.1 CNC1CCOC1 15123 [1,0,0,1,0,0|1,0,0]=3 228 B7R1.1 CNC1CCOC1 24384 [1,0,0,1,0,0|1,0,0]=3 229 B7R1.1 CN[C@@H]1CCNC1 11209 [1,0,0,1,0,0|2,0,0]=4 230 B7R1.1 CN[C@@H]1CCOC1 24382 [1,0,0,1,0,0|1,0,0]=3 231 B7R1.1 CN[C@@H]1CCOC1 24386 [1,0,0,1,0,0|1,0,0]=3 232 B7R1.1 CN[C@H]1CCNC1 11208 [1,0,0,1,0,0|2,0,0]=4 233 B7R1.1 CN[C@H]1CCOC1 24380 [1,0,0,1,0,0|1,0,0]=3 234 B7R1.1 CN[C@H]1CCOC1 24385 [1,0,0,1,0,0|1,0,0]=3 235 B7R1.1 COC1CCNC1 19858 [1,0,0,1,0,0|2,0,0]=4 236 B7R1.1 CO[C@@H]1CCNC1 14802 [1,0,0,1,0,0|2,0,0]=4 237 B7R1.1 CO[C@H]1CCNC1 14801 [1,0,0,1,0,0|2,0,0]=4 238 B7R1.1 ClCC1CCCO1 7061 [1,0,0,1,0,0|1,0,0]=3 239 B7R1.1 ClCC1OCCO1 31981 [1,0,0,1,0,0|1,0,0]=3 240 B7R1.1 N#CC1CCCC1 28731 [1,0,0,1,0,0|1,0,1]=4 241 B7R1.1 N#CC1CCOC1 35991 [1,0,0,1,0,0|1,0,1]=4 242 B7R1.1 NCC1CCCO1 6998 [1,0,0,1,0,0|1,0,0]=3 243 B7R1.1 NCC1CCNC1 11185 [1,0,0,1,0,0|2,0,0]=4 244 B7R1.1 NC[C@@H]1CCCO1 14101 [1,0,0,1,0,0|1,0,0]=3 245 B7R1.1 NC[C@@H]1CCCO1 17261 [1,0,0,1,0,0|1,0,0]=3 246 B7R1.1 NC[C@@H]1CCNC1 11186 [1,0,0,1,0,0|2,0,0]=4 247 B7R1.1 NC[C@@H]1CCOC1 20493 [1,0,0,1,0,0|1,0,0]=3 248 B7R1.1 NC[C@H]1CCCN1 16320 [1,0,0,1,0,0|2,0,0]=4 249 B7R1.1 NC[C@H]1CCCO1 7001 [1,0,0,1,0,0|1,0,0]=3 250 B7R1.1 NC[C@H]1CCNC1 11187 [1,0,0,1,0,0|2,0,0]=4 251 B7R1.1 NC[C@H]1CCOC1 20502 [1,0,0,1,0,0|1,0,0]=3 252 B7R1.1 NNC1CCCC1 16307 [1,0,0,1,0,0|2,0,0]=4 253 B7R1.1 O=CC1CCCC1 27475 [1,0,0,1,0,0|0,0,2]=4 254 B7R1.1 O=CC1CCCO1 27177 [1,0,0,1,0,0|0,0,2]=4 255 B7R1.1 OCC1CCCC1 3097 [1,0,0,1,0,0|0,0,0]=2 256 B7R1.1 OCC1CCCO1 7086 [1,0,0,1,0,0|0,0,0]=2 257 B7R1.1 OCC1CCNC1 15733 [1,0,0,1,0,0|1,0,0]=3 258 B7R1.1 OCC1CCNC1 15883 [1,0,0,1,0,0|1,0,0]=3 259 B7R1.1 OCC1CCOC1 20510 [1,0,0,1,0,0|1,0,0]=3 260 B7R1.1 OC[C@@H]1CCCN1 6910 [1,0,0,1,0,0|1,0,0]=3 261 B7R1.1 OC[C@@H]1CCCO1 26288 [1,0,0,1,0,0|0,0,0]=2 262 B7R1.1 OC[C@@H]1CCNC1 18724 [1,0,0,1,0,0|1,0,0]=3 263 B7R1.1 OC[C@H]1CCCN1 6912 [1,0,0,1,0,0|1,0,0]=3 264 B7R1.1 OC[C@H]1CCCO1 26287 [1,0,0,1,0,0|0,0,0]=2 265 B7R1.1 OC[C@H]1CCNC1 18723 [1,0,0,1,0,0|1,0,0]=3 266 B7R1.3 BrC1CCCCN1 6734 [1,0,0,1,0,0|2,0,0]=4 267 B7R1.3 BrC1CCCNC1 6733 [1,0,0,1,0,0|2,0,0]=4 268 B7R1.3 BrC1CCNCC1 9060 [1,0,0,1,0,0|2,0,0]=4 269 B7R1.3 BrC1CCOCC1 13108 [1,0,0,1,0,0|1,0,0]=3 270 B7R1.3 CC1CCCCN1 7704 [1,0,0,1,0,0|1,0,0]=3 271 B7R1.3 CC1CCCNC1 7705 [1,0,0,1,0,0|2,0,0]=4 272 B7R1.3 CC1CCNCC1 7707 [1,0,0,1,0,0|1,0,0]=3 273 B7R1.3 CC1CNCCN1 8560 [1,0,0,1,0,0|2,0,0]=4 274 B7R1.3 CC1CNCCO1 14222 [1,0,0,1,0,0|1,0,0]=3 275 B7R1.3 CC1COCCN1 14221 [1,0,0,1,0,0|1,0,0]=3 276 B7R1.3 CC1COCCN1 17245 [1,0,0,1,0,0|1,0,0]=3 277 B7R1.3 CN1CCCCC1 7703 [1,0,0,1,0,0|2,0,0]=4 278 B7R1.3 CN1CCNCC1 15033 [1,0,0,1,0,0|2,0,0]=4 279 B7R1.3 CN1CCNCC1 8561 [1,0,0,1,0,0|2,0,0]=4 280 B7R1.3 CN1CCOCC1 17627 [1,0,0,1,0,0|1,0,0]=3 281 B7R1.3 CN1CCOCC1 18300 [1,0,0,1,0,0|1,0,0]=3 282 B7R1.3 C[C@@H]1CCCCN1 14248 [1,0,0,1,0,0|1,0,0]=3 283 B7R1.3 C[C@@H]1CNCCN1 13111 [1,0,0,1,0,0|2,0,0]=4 284 B7R1.3 C[C@@H]1CNCCN1 15034 [1,0,0,1,0,0|2,0,0]=4 285 B7R1.3 C[C@@H]1CNCCO1 15013 [1,0,0,1,0,0|1,0,0]=3 286 B7R1.3 C[C@@H]1CNCCO1 17029 [1,0,0,1,0,0|1,0,0]=3 287 B7R1.3 C[C@@H]1COCCN1 11363 [1,0,0,1,0,0|1,0,0]=3 288 B7R1.3 C[C@@H]1COCCN1 17244 [1,0,0,1,0,0|1,0,0]=3 289 B7R1.3 C[C@H]1CCCCN1 15597 [1,0,0,1,0,0|1,0,0]=3 290 B7R1.3 C[C@H]1CNCCN1 15035 [1,0,0,1,0,0|2,0,0]=4 291 B7R1.3 C[C@H]1CNCCO1 11359 [1,0,0,1,0,0|1,0,0]=3 292 B7R1.3 C[C@H]1CNCCO1 17028 [1,0,0,1,0,0|1,0,0]=3 293 B7R1.3 C[C@H]1COCCN1 11364 [1,0,0,1,0,0|1,0,0]=3 294 B7R1.3 C[C@H]1COCCN1 17226 [1,0,0,1,0,0|1,0,0]=3 295 B7R1.3 ClC1CCCCN1 6738 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.3 ClC1CCNCC1 30446 [1,0,0,1,0,0|2,0,0]=4 297 B7R1.3 ClC1CCNCC1 6744 [1,0,0,1,0,0|2,0,0]=4 298 B7R1.3 ClC1CCOCC1 36112 [1,0,0,1,0,0|1,0,0]=3 299 B7R1.3 FC1CCCNC1 24370 [1,0,0,1,0,0|2,0,0]=4 300 B7R1.3 FC1CCNCC1 44985 [1,0,0,1,0,0|2,0,0]=4 301 B7R1.3 F[C@@H]1CCCNC1 24371 [1,0,0,1,0,0|2,0,0]=4 302 B7R1.3 F[C@H]1CCCNC1 24372 [1,0,0,1,0,0|2,0,0]=4 303 B7R1.3 IC1CCOCC1 44921 [1,0,0,1,0,0|1,0,0]=3 304 B7R1.3 NC1CCCCN1 6729 [1,0,0,1,0,0|2,0,0]=4 305 B7R1.3 NC1CCCNC1 6731 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.3 NC1CCCNC1 6755 [1,0,0,1,0,0|2,0,0]=4 307 B7R1.3 NC1CCCOC1 20424 [1,0,0,1,0,0|1,0,0]=3 308 B7R1.3 NC1CCNCC1 6727 [1,0,0,1,0,0|2,0,0]=4 309 B7R1.3 NC1CCNCC1 7722 [1,0,0,1,0,0|2,0,0]=4 310 B7R1.3 NC1CCOCC1 22240 [1,0,0,1,0,0|1,0,0]=3 311 B7R1.3 NC1CCOCC1 26069 [1,0,0,1,0,0|1,0,0]=3 312 B7R1.3 NC1CCOCC1 9558 [1,0,0,1,0,0|1,0,0]=3 313 B7R1.3 NC1CCOCC1 9675 [1,0,0,1,0,0|1,0,0]=3 314 B7R1.3 NC1CCSCC1 18748 [1,0,0,1,0,0|1,1,0]=4 315 B7R1.3 NN1CCCCC1 23024 [1,0,0,1,0,0|2,0,0]=4 316 B7R1.3 NN1CCCCC1 23261 [1,0,0,1,0,0|2,0,0]=4 317 B7R1.3 NN1CCOCC1 14486 [1,0,0,1,0,0|2,0,0]=4 318 B7R1.3 N[C@@H]1CCCNC1 3013 [1,0,0,1,0,0|2,0,0]=4 319 B7R1.3 N[C@@H]1CCCOC1 19625 [1,0,0,1,0,0|1,0,0]=3 320 B7R1.3 N[C@@H]1CCCOC1 22289 [1,0,0,1,0,0|1,0,0]=3 321 B7R1.3 N[C@H]1CCCNC1 11476 [1,0,0,1,0,0|2,0,0]=4 322 B7R1.3 N[C@H]1CCCOC1 19623 [1,0,0,1,0,0|1,0,0]=3 323 B7R1.3 N[C@H]1CCCOC1 22290 [1,0,0,1,0,0|1,0,0]=3 324 B7R1.3 O=C1CCCCO1 20208 [1,0,0,1,0,0|0,0,2]=4 325 B7R1.3 O=C1CCCOC1 15125 [1,0,0,1,0,0|0,0,2]=4 326 B7R1.3 O=C1CCCOC1 19912 [1,0,0,1,0,0|0,0,2]=4 327 B7R1.3 O=C1CCOCC1 9557 [1,0,0,1,0,0|1,0,1]=4 328 B7R1.3 O=C1COCCO1 14989 [1,0,0,1,0,0|1,0,1]=4 329 B7R1.3 OC1CCCCN1 6787 [1,0,0,1,0,0|1,0,0]=3 330 B7R1.3 OC1CCCNC1 6782 [1,0,0,1,0,0|1,0,0]=3 331 B7R1.3 OC1CCCNC1 6818 [1,0,0,1,0,0|1,0,0]=3 332 B7R1.3 OC1CCCOC1 20064 [1,0,0,1,0,0|0,0,0]=2 333 B7R1.3 OC1CCNCC1 6780 [1,0,0,1,0,0|1,0,0]=3 334 B7R1.3 OC1CCNCC1 7714 [1,0,0,1,0,0|1,0,0]=3 335 B7R1.3 OC1CCOCC1 10170 [1,0,0,1,0,0|1,0,0]=3 336 B7R1.3 O[C@@H]1CCCNC1 11310 [1,0,0,1,0,0|1,0,0]=3 337 B7R1.3 O[C@@H]1CCCNC1 24363 [1,0,0,1,0,0|1,0,0]=3 338 B7R1.3 O[C@@H]1CCCOC1 24398 [1,0,0,1,0,0|0,0,0]=2 339 B7R1.3 O[C@H]1CCCNC1 11309 [1,0,0,1,0,0|1,0,0]=3 340 B7R1.3 O[C@H]1CCCNC1 24364 [1,0,0,1,0,0|1,0,0]=3 341 B7R1.3 O[C@H]1CCCOC1 24399 [1,0,0,1,0,0|0,0,0]=2 342 B7R1.4 CC1OCCC1=O 7120 [1,0,0,1,0,0|1,0,1]=4 343 B7R1.4 CC1OCCC1S 9972 [1,0,0,1,0,0|1,0,0]=3 344 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [1,0,0,1,0,0|1,0,0]=3 345 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [1,0,0,1,0,0|1,0,0]=3 346 B7R1.4 O[C@H]1COC[C@H]1O 14164 [1,0,0,1,0,0|1,0,0]=3 347 B7R1.6 OCCN1CCC1 34771 [1,0,0,1,0,0|1,0,0]=3 348 B7R1.7 C=CCCC1CO1 32053 [1,0,0,1,0,0|0,0,2]=4 349 B7R1.24 C1CNCCNC1 8556 [1,0,0,1,0,0|2,0,0]=4 350 B7R1.24 C1CNCCOC1 25220 [1,0,0,1,0,0|1,0,0]=3 351 B9R1.2 CCN1CCCC(O)C1 7716 [0,1,0,1,0,0|2,0,0]=4 352 B9R1.2 CN1CCCC(CO)C1 8874 [0,1,0,1,0,0|2,0,0]=4 353 B9R1.8 BrCCC1CCOCC1 16818 [0,1,0,1,0,0|2,0,0]=4 354 B9R1.8 BrCCN1CCOCC1 25760 [0,1,0,1,0,0|2,0,0]=4 355 B9R1.8 CCCC1CCNCC1 2452 [0,1,0,1,0,0|2,0,0]=4 356 B9R1.8 CCCC1CCNCC1 2489 [0,1,0,1,0,0|2,0,0]=4 357 B9R1.8 CCC[C@@H]1CCCCN1 15600 [0,1,0,1,0,0|2,0,0]=4 358 B9R1.8 CCC[C@H]1CCCCN1 15602 [0,1,0,1,0,0|2,0,0]=4 359 B9R1.8 CCOC1CCCNC1 31884 [0,1,0,1,0,0|2,0,0]=4 360 B9R1.8 COCC1CCCCN1 17613 [0,1,0,1,0,0|1,0,0]=3 361 B9R1.8 ClCCN1CCCCC1 6742 [0,1,0,1,0,0|2,0,0]=4 362 B9R1.8 ClCCN1CCCCC1 7730 [0,1,0,1,0,0|2,0,0]=4 363 B9R1.8 ClCCN1CCNCC1 21370 [0,1,0,1,0,0|2,0,0]=4 364 B9R1.8 ClCCN1CCOCC1 35178 [0,1,0,1,0,0|2,0,0]=4 365 B9R1.8 ClCCN1CCOCC1 35208 [0,1,0,1,0,0|2,0,0]=4 366 B9R1.8 N#CCC1CCCCC1 31720 [0,1,0,1,0,0|2,0,0]=4 367 B9R1.8 NCCC1CCCCO1 17887 [0,1,0,1,0,0|1,0,0]=3 368 B9R1.8 NCCC1CCOCC1 9727 [0,1,0,1,0,0|2,0,0]=4 369 B9R1.8 NCCC1CCOCC1 9732 [0,1,0,1,0,0|2,0,0]=4 370 B9R1.8 NCCN1CCNCC1 8568 [0,1,0,1,0,0|2,0,0]=4 371 B9R1.8 NCCN1CCOCC1 14463 [0,1,0,1,0,0|2,0,0]=4 372 B9R1.8 OCCC1CCCCN1 7711 [0,1,0,1,0,0|1,0,0]=3 373 B9R1.8 OCCC1CCNCC1 6947 [0,1,0,1,0,0|1,0,0]=3 374 B9R1.8 OCCN1CCNCC1 8567 [0,1,0,1,0,0|1,0,0]=3 375 B9R1.8 OCCN1CCSCC1 15774 [0,1,0,1,0,0|1,0,0]=3 376 B9R1.8 OCC[C@@H]1COCCN1 11409 [0,1,0,1,0,0|1,0,0]=3 377 B9R1.8 OCC[C@@H]1COCCN1 16822 [0,1,0,1,0,0|1,0,0]=3 378 B9R1.8 OCC[C@H]1COCCN1 11410 [0,1,0,1,0,0|1,0,0]=3 379 B9R1.8 OCC[C@H]1COCCN1 16823 [0,1,0,1,0,0|1,0,0]=3 380 B9R1.12 BrCCCC1OCCO1 25152 [0,1,0,1,0,0|0,0,0]=2 381 B9R1.12 CCCCN1CCCC1 14061 [0,1,0,1,0,0|2,0,0]=4 382 B9R1.12 ClCCCN1CCCC1 23184 [0,1,0,1,0,0|2,0,0]=4 383 B9R1.12 ClCCCN1CCCC1 25574 [0,1,0,1,0,0|2,0,0]=4 384 B9R1.12 O=CCCC1OCCO1 25151 [0,1,0,1,0,0|0,0,1]=3 385 B9R1.15 CCC1CCCOC1=O 26311 [0,1,0,1,0,0|1,0,1]=4 386 B9R1.15 CN1CCCCC1CN 8033 [0,1,0,1,0,0|2,0,0]=4 387 B9R1.15 CN1CCCCC1CO 8873 [0,1,0,1,0,0|1,0,0]=3 388 B9R1.15 COC1COCCC1=O 24387 [0,1,0,1,0,0|1,0,1]=4 389 B9R1.15 O=C1CCCCC1CO 20380 [0,1,0,1,0,0|1,0,0]=3 390 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 20488 [0,1,0,1,0,0|1,0,1]=4 391 B9R1.22 O=C1C[C@H](O)[C@H](CO)O1 20491 [0,1,0,1,0,0|1,0,1]=4 392 B9R1.33 CN1CCCC1CCCl 15696 [0,1,0,1,0,0|2,0,0]=4 393 B9R1.33 CN1CCC[C@@H]1CCN 20495 [0,1,0,1,0,0|2,0,0]=4 394 B9R1.33 CN1CCC[C@@H]1CCN 24315 [0,1,0,1,0,0|2,0,0]=4 395 B9R1.33 CN1CCC[C@H]1CCN 20496 [0,1,0,1,0,0|2,0,0]=4 396 B9R1.49 CN1CCCC(O)CC1 2444 [0,1,0,1,0,0|2,0,0]=4 397 B9R1.69 O[C@H]1CO[C@@H](O)C[C@H]1O 9696 [0,1,0,1,0,0|1,0,0]=3 398 B9R1.134 CC1(CC=O)OCCO1 23935 [0,1,0,1,0,0|1,0,1]=4 399 B9R1.134 CC1(CCN)OCCO1 18902 [0,1,0,1,0,0|1,0,0]=3 400 B9R1.14 CCN1CCCC1CN 18591 [0,1,0,1,0,0|2,0,0]=4 401 B9R1.14 CCN1CCC[C@@H]1CN 11067 [0,1,0,1,0,0|2,0,0]=4 402 B9R1.14 CCN1CCC[C@H]1CN 18590 [0,1,0,1,0,0|2,0,0]=4 403 B9R1.89 O=CC1CCCCCC1 16219 [0,1,0,1,0,0|1,0,1]=4 404 B9R1.89 OCC1CCCCCC1 16220 [0,1,0,1,0,0|1,0,0]=3 405 B9R1.103 C1CNCCNCCN1 16149 [0,1,0,1,0,0|2,0,0]=4 406 B9R1.103 C1CNCCNCCN1 21332 [0,1,0,1,0,0|2,0,0]=4 407 B9R1.1 CN1CCC(CO)CC1 8875 [0,1,0,1,0,0|2,0,0]=4 408 B9R1.1 O=C1CCC(CO)CC1 20341 [0,1,0,1,0,0|1,0,1]=4 409 B9R1.21 OCC1CCC(CO)O1 18778 [0,1,0,1,0,0|2,0,0]=4 410 B9R1.118 CCC1(O)CCCCC1 20382 [0,1,0,1,0,0|2,0,0]=4 411 B9R1.118 CCC1(O)CCCCC1 35497 [0,1,0,1,0,0|2,0,0]=4 412 B9R1.6 CC(C)[C@@H]1CNCCO1 17562 [0,1,0,1,0,0|1,0,0]=3 413 B9R1.6 CC(C)[C@@H]1CNCCO1 17564 [0,1,0,1,0,0|1,0,0]=3 414 B9R1.6 CC(C)[C@@H]1COCCN1 11415 [0,1,0,1,0,0|1,0,0]=3 415 B9R1.6 CC(C)[C@@H]1COCCN1 21103 [0,1,0,1,0,0|1,0,0]=3 416 B9R1.6 CC(C)[C@H]1CNCCO1 17561 [0,1,0,1,0,0|1,0,0]=3 417 B9R1.6 CC(C)[C@H]1CNCCO1 17563 [0,1,0,1,0,0|1,0,0]=3 418 B9R1.6 CC(C)[C@H]1COCCN1 11416 [0,1,0,1,0,0|1,0,0]=3 419 B9R1.6 O=C(O)C1CCCCC1 10570 [0,1,0,1,0,0|1,0,1]=4 420 B9R1.6 O=C(O)C1CCCCN1 7628 [0,1,0,1,0,0|1,0,1]=4 421 B9R1.6 O=C(O)C1CCCCN1 7717 [0,1,0,1,0,0|1,0,1]=4 422 B9R1.6 O=C(O)C1CCCCO1 19589 [0,1,0,1,0,0|0,0,1]=3 423 B9R1.6 O=C(O)[C@@H]1CCCCN1 5567 [0,1,0,1,0,0|1,0,1]=4 424 B9R1.6 O=C(O)[C@H]1CCCCN1 5635 [0,1,0,1,0,0|1,0,1]=4 425 B9R1.6 OB(O)C1CCCCC1 6024 [0,1,0,1,0,0|2,0,0]=4 426 B9R2.24 BrC1C2CCC1OO2 35184 [0,0,0,2,0,0|2,0,0]=4 427 B9R2.49 C1CC2CNC1CN2 17284 [0,0,0,2,0,0|2,0,0]=4 428 B9R2.68 C1CC2CNCC1N2 17285 [0,0,0,2,0,0|2,0,0]=4 429 B9R2.68 C1CC2CNCC1O2 24142 [0,0,0,2,0,0|1,0,0]=3 430 B9R2.68 C1CC2COCC1N2 18331 [0,0,0,2,0,0|1,0,0]=3 431 B9R2.39 OC1CC2CCC1C2 21607 [0,0,0,2,0,0|1,0,0]=3 432 B9R2.39 O[C@@H]1C[C@H]2CC[C@@H]1C2 21608 [0,0,0,2,0,0|1,0,0]=3 433 B9R2.3 C1CC2CNCC2C1 2037 [0,0,0,2,0,0|2,0,0]=4 434 B9R2.3 C1CC2CNCC2C1 9779 [0,0,0,2,0,0|2,0,0]=4 435 B9R2.3 C1C[C@@H]2CNC[C@@H]2C1 11405 [0,0,0,2,0,0|2,0,0]=4