646749 -OEChem-04252404573D 44 46 0 0 0 0 0 0 0999 V2000 -3.1074 -1.7504 -0.0340 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -0.6575 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4846 -2.2753 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -2.3087 -1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 4.0375 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -2.1491 0.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -1.9164 -0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -0.8663 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 -4.2967 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -0.0139 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -3.1249 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 0.6831 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 0.6127 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -2.8459 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -1.4520 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 2.0522 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 1.9818 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 2.7015 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9213 -0.0919 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.0817 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 1.8048 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 0.0463 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 0.7183 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 0.9947 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 1.6665 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0171 2.8192 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 4.7121 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 0.1949 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 0.0721 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -3.5737 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 2.5503 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 2.4827 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 -5.1871 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -4.3585 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -0.5752 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 0.6240 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6988 1.0922 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 2.2887 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6581 3.6803 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3655 3.2012 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8662 2.3749 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 5.7654 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 4.6790 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 4.3357 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 646749 > 0.8 > 1 54 46 181 89 22 66 180 69 124 61 110 2 81 56 97 117 103 39 119 169 74 171 151 13 162 101 144 133 120 130 52 123 184 83 57 64 112 125 159 177 29 172 140 114 138 9 111 73 51 15 147 25 163 10 164 5 106 173 63 80 35 170 90 168 182 157 45 28 60 3 137 121 75 116 27 19 139 31 36 174 129 107 88 127 71 21 4 135 16 30 49 143 33 67 8 70 145 42 11 161 37 24 176 79 155 128 48 118 105 44 100 149 102 76 65 91 38 158 154 34 178 175 132 109 12 32 78 14 142 7 167 58 156 40 141 84 179 126 6 94 20 166 96 153 87 108 55 134 146 152 77 68 43 53 165 23 115 62 17 98 150 131 26 160 183 113 18 95 82 72 104 93 47 99 136 85 41 122 148 86 59 92 50 > 38 1 1.29 10 -0.01 11 -0.07 12 -0.15 13 -0.15 14 -0.15 15 0.35 16 -0.15 17 -0.15 18 0.08 19 0.09 2 -0.21 20 0.63 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.28 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 5 -0.36 6 -0.57 7 0.58 8 -0.71 9 -0.88 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 5 7 8 11 14 15 rings 6 10 12 13 16 17 18 rings 6 19 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0009DE5D00000001 > 77.3491 > 45.688 > 100830 2 18334868220735420964 100830 39 18337953506355160412 10411042 1 17617941778096669975 10670039 82 18339083795612772924 10917259 69 18267874883445788988 10937287 8 18268148665286466883 11059845 2 18194936618778960818 11135609 187 18264197033972629197 11135609 201 18342181050964378593 11408170 253 18122362430492066572 11477941 20 17842825891941169293 11761917 142 18342167917361361992 12107183 9 18190165799150553866 12390115 104 18411427210701830814 12422481 6 17458339698534163708 12596602 18 17313659464075640210 12788726 201 18192132996845661499 12978246 48 18334298694722455940 13103583 49 11170200787422827149 13965767 371 17897166818823798302 14251764 75 18197787592000041393 14347329 18 18412821387483414192 14508225 48 17622713637397442903 14739800 52 18268410495499205552 14790565 3 18410293592970904624 14848178 96 18197494030562625793 14849402 71 17833274121141185291 14950920 106 15791737412059695428 15163728 17 18341901744518845199 15513586 35 17171261786193132716 155225 5 18412265055890550776 16728433 281 18340225059098824772 18393751 57 18334305253865316227 19246450 95 17391597058084932656 19309040 13 17916867890004243925 20691028 202 18269277867775922793 21033650 10 18190483704065950334 21302155 148 18408045104477109132 22956985 138 16311632985835643531 23559900 14 17987237729694298310 23569914 2 17270841179294506544 2748736 6 18338789018680027200 283562 15 18409161147951348879 2838139 119 18273205414068458928 350125 39 18411138082499418107 376196 1 18268150859730496711 397830 11 11026075842051778204 4144715 1 18335147531391226514 508706 21 18128805520630735096 5104073 3 18040429984779056826 5219985 13 18341896247108100407 5372103 7 17460569482667497125 563151 74 15864618467677174401 57724786 102 18193556657890701339 6034566 193 18200039422073559769 633830 44 18198901409730922239 636775 72 18050285071320369992 6371009 1 18263636428232068292 6608658 132 18198615730023556798 6700243 42 17479214137193812638 7064713 232 18335138670256191708 7288768 16 18187654540251084681 7808743 9 18410574028549595178 9849439 229 18265902363078536181 9981440 41 18336546023928737227 > 515.21 15.13 5.33 1.19 21.39 1.55 -0.02 16.37 0.24 -7.01 0.57 -0.4 0.4 -1.49 > 1107.733 > 285.9 > 2 5 10 $$$$