92834 -OEChem-04192416363D 44 47 0 1 0 0 0 0 0999 V2000 4.8721 1.1362 -0.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 0.0431 -0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 -0.6785 -0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5424 -0.7713 0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6860 0.5835 0.2029 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2786 0.4697 -0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9383 1.7996 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 1.8010 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 0.4558 0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9424 -1.8079 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 -2.0582 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 0.2884 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 -1.2052 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -2.1150 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -0.8872 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 0.6939 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 1.6251 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 1.4817 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -1.0205 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 0.1658 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -0.6098 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -0.7648 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 0.3939 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 1.8066 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 2.7281 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 2.0300 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 2.6267 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 0.5887 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -2.7160 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -2.0738 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -2.9355 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -2.1191 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -1.4163 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 -1.5524 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 -2.1990 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0763 -3.0284 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 1.6012 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 0.7448 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -0.1450 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 1.6872 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 2.5747 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 2.2937 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 1.5280 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 -1.9909 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 M END > 92834 > 0.6 > 1 > 12 1 -0.57 12 0.45 13 0.06 14 0.14 15 -0.28 18 0.06 19 -0.14 2 -0.57 20 0.49 44 0.15 5 0.06 9 0.14 > 1.6 > 6 1 1 acceptor 1 2 acceptor 5 3 5 10 12 13 rings 6 3 4 5 6 7 8 rings 6 4 6 9 11 14 15 rings 6 9 15 17 18 19 20 rings > 20 > 5 > 0 > 0 > 0 > 0 > 1 > 16 > 00016AA200000001 > 48.5246 > 30.547 > 10366900 7 17918278666316700712 10498660 4 18261390001369787445 10608611 8 18339923817742574928 10616163 171 18339366386643066734 10967382 1 18410013208483195138 11132069 177 18410567397009268353 11471102 20 18410856559972196502 11578080 2 16771532139302638203 12011746 2 18412548708340957302 12236239 1 17917713487781693577 12403259 226 18412539938244942697 12403259 415 18413383233572419105 13140716 1 18120647200044598680 13571099 22 18343024388987910402 13862211 1 18338232657242964922 14178342 30 18124013883707275426 14790565 3 18194695769434314929 15099037 51 18409449189383623527 15196674 1 18410577262232636007 15375358 24 18411983585171033130 15536298 74 18343580733118106691 1601671 61 18334859428688744540 16752209 62 18336542737898739337 16945 1 18266741466190533346 17349148 13 18342453738347992433 18186145 218 18410288073800597365 19591789 44 18193276286683896087 19862831 5 18410294700671494979 200 152 17704071794077164001 20645477 70 18272654502544488686 21029758 11 18342739624082361209 21267235 1 18411709759283423119 21279426 13 18267023843010006775 21637258 2 15553900888652068180 221357 26 18343298150593974997 221490 88 18265340675486518099 23402539 116 18343298128543846373 23402655 69 18342740714787510255 23557571 272 18269283524479641663 23558518 356 17536876941768788954 23559900 14 18341893026093826328 2748010 2 18412269432250559630 2871803 45 18408885105289745750 296302 2 17748828535408104683 3004659 81 18261676983190715302 3286 77 17560795486044297802 335352 9 18338239241200723430 34934 24 18409726309527343954 350125 39 18410860941329858113 351380 180 18413105061324793039 3545911 37 18410577305187564221 4028521 119 18334289851795665479 4214541 1 18411983525046960581 4280585 95 17265546746637303350 474 4 16662063632486756452 495365 180 17561070437081938290 4990 188 17988366979115507750 5104073 3 18410577266517093715 59755656 215 18336543803688763469 633830 44 17967252000765564955 69090 78 18343580746293353815 7495541 125 14907601459369603303 9709674 26 18339081609005238931 9981440 41 17471010749368580800 > 399.85 9.6 2.15 0.89 3.84 0.31 0.23 -0.98 -2 -0.13 0.04 -0.46 -0.09 0.18 > 863.574 > 217.7 > 2 5 10 $$$$