86173 -OEChem-04252408233D 44 47 0 1 0 0 0 0 0999 V2000 2.1097 -1.1344 2.7238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 1.4783 -1.3174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -1.2926 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 0.1481 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -1.8675 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 2.1048 0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 3.0128 -0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 3.4976 0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -0.2314 -0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1344 -1.7638 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1680 0.9662 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -0.5152 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 -0.6754 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -2.4022 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -1.0967 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -0.6561 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.4972 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 -1.0566 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -1.4771 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.3873 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 3.8412 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -1.0785 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 0.2952 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 -1.6845 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 1.0900 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -0.8898 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 0.4976 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -2.4939 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 1.3108 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 0.8154 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 0.1451 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -0.7178 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 -2.7326 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2415 -1.7048 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -3.2664 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -0.3412 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -1.8260 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -1.0528 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 1.7950 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 4.7224 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.7790 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -2.7643 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 2.1694 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4954 -1.3653 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M END > 86173 > 0.8 > 24 37 184 168 170 138 41 89 39 131 165 20 152 123 139 87 1 51 164 116 46 119 157 84 159 144 11 73 95 50 33 148 62 137 155 147 38 8 150 180 153 176 65 55 178 100 124 3 58 166 189 92 172 126 12 186 188 104 162 106 94 187 5 90 43 49 145 182 117 17 143 16 120 127 171 48 103 169 132 102 128 86 82 26 107 19 85 25 181 156 32 163 44 93 151 122 115 185 173 167 10 68 175 118 121 77 64 91 174 42 35 99 61 96 34 15 179 2 154 141 161 97 130 63 13 57 134 52 129 160 133 53 113 36 45 28 31 67 149 146 22 183 158 79 98 6 4 125 9 47 177 142 71 27 14 101 70 40 29 78 88 7 75 69 112 111 114 105 108 135 54 140 59 72 76 23 81 21 56 66 60 30 110 109 18 83 136 74 80 > 35 1 -0.18 10 0.28 11 0.26 12 0.28 13 -0.14 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.18 20 0.04 21 0.37 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.56 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.17 6 0.31 7 -0.71 8 -0.57 9 0.7 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 20 cation 3 7 8 21 cation 5 3 4 9 10 12 rings 5 6 7 8 20 21 rings 6 13 15 16 17 18 19 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001509D00000018 > 78.9574 > 48.48 > 10366900 7 17748826306884463787 10764073 3 18044349829948344304 11089746 13 18188196680861518863 11595378 159 14852148595708994789 11720765 8 18341896281853499684 12166972 35 17989489623727283891 12403259 415 18187368766180980251 12596602 18 13407079163700333733 12617007 42 18343586235366942708 12788726 201 18119540842967323250 13583140 156 18266752457070496047 13878862 14 17315883669562952511 14251764 38 18337387275068018877 14341114 328 12685099206305276191 14347329 18 17095796604215738733 14537116 161 18410291368631786445 14848178 96 18115020930880004669 15183329 4 18337958870015322495 15210252 30 17603875528442205148 15238133 3 18040987406486861432 15475509 84 17463101584451694217 16126227 98 8717385007148938606 16992610 120 9942938124389507802 17349148 13 16343437158062956191 17844677 252 18341055211440414975 17980427 26 17971453325232819990 18681886 176 18342450448203233363 20764821 26 17971450933258264101 20832881 197 18260267413125453178 21033648 29 17822013146714434737 21285901 2 17916313723379716542 21315764 119 17131830912104913517 21475661 188 18190170364252292025 21503847 285 18409163329166195285 21860390 5 18340206417953543588 221357 26 18411138017906292117 22224240 67 7925332005483891143 22289505 5 18412829118282082852 22393880 68 18334007311878276255 23559900 14 18272366490675000027 249057 3 18272368655533722319 3052486 1 18193272983996815016 340366 18 18060700619228655327 34797466 226 18272087262382884103 376196 1 17834665376912412856 4340502 62 11025803102263054310 439807 62 14619921917765203005 46194498 28 18198916987830557487 508706 21 18187352234836553949 513532 50 18341882018066058970 5281201 14 18271812375426900555 5895379 119 18060144198005377449 6086070 43 18189594130186206727 633830 44 18335409219099806143 9981440 41 17476071805785992744 > 526.84 12.59 3.39 1.75 17.5 4.12 -0.49 -2.24 6.94 -2.51 -0.25 -1.59 -0.62 1.33 > 1136.878 > 293.6 > 2 5 10 $$$$