24132610 -OEChem-04252404573D 52 54 0 0 0 0 0 0 0999 V2000 0.7934 0.5296 2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 0.0424 -1.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 0.8108 -0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 -1.2201 0.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -0.2772 -0.8774 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 1.0514 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.0615 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 0.8677 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9364 2.2014 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 0.5105 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 1.2561 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 1.8339 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -2.1690 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 1.5299 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 1.9696 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 3.1676 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 2.9839 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -3.4357 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -2.4937 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2446 1.4219 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -2.7863 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 2.1352 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 1.8615 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -4.0532 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -3.7284 1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 2.2629 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -3.7832 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 -0.6111 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 -1.9398 -2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 2.3732 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 1.7702 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.7122 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 1.3989 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 4.0620 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 -0.9478 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 3.7368 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -2.0137 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 1.2276 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -2.5400 2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 2.4753 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 1.9901 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -4.7899 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -4.2092 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 1.3525 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 2.6512 -3.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 3.0222 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 -4.5740 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -2.9103 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -4.1295 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -2.1847 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -1.8894 -3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -2.7241 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 28 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 24132610 > 0.8 > 1 72 52 46 57 6 86 132 103 63 47 55 84 155 112 98 87 114 174 158 176 73 67 133 76 38 140 124 82 157 110 37 92 93 154 142 108 171 74 27 107 44 36 121 66 35 40 159 170 127 165 80 88 147 83 113 160 53 137 31 64 94 85 96 50 48 128 20 120 29 129 17 18 42 164 41 146 15 24 22 109 148 166 45 78 14 102 75 81 167 141 163 100 10 161 23 99 34 123 90 26 65 172 173 119 71 61 60 116 175 149 115 79 21 162 25 139 143 156 130 39 136 9 95 169 69 145 33 32 135 101 91 43 106 138 49 12 105 8 19 122 58 153 89 59 111 131 97 7 152 51 30 54 104 134 4 68 13 117 144 118 126 11 56 168 151 16 70 77 125 62 3 28 150 5 2 > 43 1 -0.57 10 0.63 11 0.12 12 -0.15 13 0.18 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.14 28 0.57 29 0.06 3 -0.55 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 6 0.09 7 0.36 8 0.12 9 -0.15 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 11 14 15 20 22 23 rings 6 13 18 19 21 24 25 rings 6 6 8 9 12 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 01703C0200000001 > 93.8242 > 40.597 > 10190108 129 18126588906038536419 105312 117 18116738355173377108 10940486 97 17697870376418754183 11049842 53 16553415068744177873 11285246 1 18057049214169530845 11370993 144 13334999643385315528 11421498 54 18269539680818886375 11582403 64 16340279404160638568 12156800 1 15838695398157026574 12788726 201 17610634381258129594 13149001 5 17619613023048381001 13257819 37 18043817699799128022 133893 2 18189888717170668419 13540713 5 18199456668173239585 14251757 5 17758414237204542268 14955137 171 17190974569611126483 15064981 113 18408325510582061604 15163728 17 18187662313698941084 15439362 3 18190471458840064416 15475509 35 12894214309712586005 1813 80 17618222806237565347 20567600 347 18340760524669457366 21033650 10 18129965445590898992 22393880 68 17846508006328222188 22907989 373 17975994368073516132 23366157 5 18117560626050175555 23559900 14 17415266235631216195 25147074 1 18127963127847809913 340366 18 17765990598227738941 4409770 3 17976267047136792906 469060 322 18192737702850384609 474 4 18261117313801037049 9981440 41 18409731789515074978 > 570.12 9.9 5.42 2.38 0.61 5.28 -0.95 -9.43 -6.68 -3.08 0.87 -0.04 0.36 -3.18 > 1229.651 > 310.9 > 2 5 10 $$$$