1897383 -OEChem-05032416393D 40 42 0 0 0 0 0 0 0999 V2000 1.3217 -2.8702 -0.5120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 2.8686 -0.5160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -2.1882 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 2.1867 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 0.8624 1.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -0.8590 1.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -0.2326 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 0.2313 -0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -0.1773 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 0.1756 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.2716 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 1.2699 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -1.1834 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 1.1818 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 0.1172 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 -0.1162 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 0.2936 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -0.2925 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 0.0705 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 -0.0668 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -0.0023 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5935 0.0004 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 -0.0954 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2488 0.0990 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9701 -0.1685 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9698 0.1663 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -0.2149 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7975 0.2156 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -0.9965 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 0.9941 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 0.1568 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4642 -0.1509 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 0.0507 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9822 -0.0548 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 -0.1326 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8934 0.1383 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3986 -0.2567 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3981 0.2522 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8692 -0.3432 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8692 0.3437 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 21 25 2 0 0 0 0 21 33 1 0 0 0 0 22 26 2 0 0 0 0 22 34 1 0 0 0 0 23 27 2 0 0 0 0 23 35 1 0 0 0 0 24 28 2 0 0 0 0 24 36 1 0 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 M END > 1897383 > 0.8 > 3 1 5 7 4 2 6 > 40 1 -0.14 10 0.12 11 0.15 12 0.15 13 0.54 14 0.54 15 0.09 16 0.09 17 0.54 18 0.54 19 -0.15 2 -0.14 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.37 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.57 7 -0.54 8 -0.54 9 0.12 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 15 19 21 23 25 27 rings 6 16 20 22 24 26 28 rings 6 9 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 001CF3A700000003 > 106.3301 > 45.676 > 10 15 18334293189085526600 10050765 1 18050286968444570911 10165383 225 18060136544463085938 102385 1 17762055436946636948 10299344 5 15719110262144400826 10670039 82 13686304543778682987 11089746 13 17489870453428561403 11135926 11 18342170060486173999 11315181 36 16370728124150691637 11524674 6 18334577966623848891 11646440 116 18271813432052302217 11719270 70 18259987063308958378 11796584 16 16443068300791931523 12741549 16 17821446864326004077 12838862 33 18339346518429836429 13140716 1 18266741474643148868 13533116 47 17703514286132845350 13540713 4 18050286968444551926 13540713 5 18050567640262378239 13617811 41 18335150778048425052 13885169 127 15719387318116715669 13914758 101 16056886818498227186 14117953 113 18411138030849307669 14849402 71 17488738011897001728 15131766 46 14906462413011155952 15301273 46 18341615901781635074 15849732 13 18410574002336608525 18006028 8 18334012796055907485 18681886 176 15482660295856638515 20157964 124 14333415549664277332 21267235 1 18260550005368264236 21403212 168 18131348600731227402 21792961 116 17677039162473418726 22224240 67 18273212006278846674 22311459 1 18410575084910992556 22956985 138 17682390357224311818 23516275 137 15864634925496488432 23559900 14 16226053352700690797 23569917 315 18130510833407503079 23569943 247 17701552700990394478 23622692 88 18410856581114632855 249057 25 15698009573219055665 2838139 119 15195565697682999721 3004659 81 16660361506233804869 3178227 256 18334583455253715273 335352 9 18410855490192933516 34797466 226 14201400487104973806 4073 2 17274535537840931358 4325135 7 15285358419014889762 465052 167 17749112200971156112 5104073 3 18194682570640196131 5265222 85 16588033453931268882 5385378 56 18272937077196766278 5758199 1 18060421304900029659 59755656 215 18411419483850067055 59755656 520 17918268766570434887 7226269 152 17749107786367359001 > 546.53 22.12 1.82 1.3 0 0 0.39 -0.01 4.58 0 -0.52 0 0 0.47 > 1180.179 > 298.1 > 2 5 10 $$$$