5148266 -OEChem-04262406233D 36 38 0 0 0 0 0 0 0999 V2000 -4.3989 -3.5253 -0.4123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -0.3829 1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 0.1980 1.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -0.3157 -0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -0.9385 -0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 0.5599 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 -0.5413 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 0.3120 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 -0.3990 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 -0.1988 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 1.8783 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -1.8309 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 1.4063 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 0.0318 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -0.1302 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -0.1546 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 2.9538 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 -1.9738 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 -0.0141 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -0.0383 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 2.7172 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 0.1539 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 0.2322 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 2.0950 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -2.6959 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -0.3450 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 1.2476 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -0.1648 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -0.2027 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 3.9712 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 0.0376 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 -0.0041 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1244 3.5505 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 1.1178 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -0.6801 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9254 0.3201 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 22 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 5148266 > 0.6 > 1 7 9 6 3 10 8 12 4 5 2 11 > 32 1 -0.18 10 0.12 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.49 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 0.06 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.55 5 -0.62 7 0.09 8 0.31 9 0.54 > 4 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 10 14 15 16 19 20 rings 6 5 6 7 8 12 18 rings 6 6 8 11 13 17 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 004E8E6A00000001 > 77.8411 > 35.554 > 10087517 78 18187363225230758828 10291535 26 17917717855405115081 10411042 1 18122624127280924743 10595046 47 18334294310050995702 10906281 52 17168442497436189158 10912923 1 17822285791217162570 10937287 8 17550113554472088073 11056379 131 18411702118837413847 11089746 13 17895196623642970396 11101153 10 18191310592112226668 11315181 36 17967814985315880748 11545043 162 18273214222729735658 11796584 16 18270964536409796622 12107183 9 17757541959369389362 12166972 35 17458909360946507556 12236239 1 17749107781750397992 12390115 104 18057330488126959921 12403259 415 17917988399774024344 12616971 3 17022628567726065924 12788726 201 17534083014082969771 13583140 156 17917706903122244350 13911987 19 16630804422082115596 14508225 48 18268134544035066599 15183329 4 18337956680319953498 15463212 79 18187923933400681347 15961568 22 18193267723047460192 16992828 155 17459463351962855269 17844677 252 18339365266041457976 17980427 23 17895203215963914436 18927931 339 18411703227076113415 19427546 20 18333445457283817007 19489759 90 18411138039259659730 20511986 3 17894618249924048852 20645477 56 18412266099688208489 20645477 70 16558475171526019278 21033648 29 17560505257998195080 21033650 10 18191612786332491108 21065201 7 18342454837612070794 21315763 129 18411979204658143872 21426921 1 18411136957175944291 21756936 100 17676497124700210377 21792961 116 17704080569228184486 22061861 79 17275109393042942356 2297311 6 18341617053001889771 23081809 10 17821446872693618642 23402539 116 18334572460206015830 23557571 272 18273496775474270569 23559900 14 18201720613695352382 23569914 152 15547713734311432012 25147074 1 17895741924847987162 34797466 226 18059306456413467004 4169191 19 16299527144212784756 441001 317 18411981342897690592 474 4 17312827039331274401 5283173 99 18343019956740352000 531348 171 18339364071851106770 542803 24 17894351077457062804 5969126 39 18200866400999275911 6327066 14 18044086857564319933 633830 44 17240491255856224251 7808743 9 18336543794571866673 9981440 41 18333737888253166875 > 453.5 15.37 2.61 1.18 22.14 0.34 -0.09 -1.2 2.8 -7.35 0.32 1.42 0.07 -0.14 > 990.898 > 246.7 > 2 5 10 $$$$