9838899 -OEChem-05052413263D 49 52 0 1 0 0 0 0 0999 V2000 -5.1163 1.1706 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 0.1105 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -0.6219 0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7167 0.6785 -0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5427 -0.6267 -0.3901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2745 0.5703 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9479 1.8425 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 1.9119 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 0.3324 0.6375 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2127 -1.9686 -0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9309 -1.7181 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 0.6579 -0.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3009 -1.1377 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -1.8666 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 0.9756 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.6930 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7401 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -2.4353 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 1.6622 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 -0.8725 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 0.2881 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -0.6957 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -0.4697 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 0.3917 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 1.7255 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 2.7951 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 2.2513 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 2.6884 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 0.4116 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -2.7484 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -2.6576 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.9274 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 0.9529 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 -1.2310 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 -1.6830 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -1.7463 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -2.8113 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 1.0845 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 0.1908 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 1.9128 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 1.6367 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 2.7379 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -3.3865 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 -1.7191 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -2.6053 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9277 0.8295 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 2.3975 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.8741 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1457 -1.8514 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 46 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 M END > 9838899 > 0.6 > 1 > 11 1 -0.68 12 0.14 14 0.14 16 -0.28 19 0.06 2 -0.57 20 -0.14 21 0.49 46 0.4 49 0.15 9 0.28 > 1.8 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 9 11 13 rings 6 12 16 17 19 20 21 rings 6 3 4 5 6 7 8 rings 6 5 6 10 12 14 16 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 8 > 0096213300000001 > 62.0078 > 35.619 > 10062212 137 18341607161328307743 10411042 1 16827559026081309918 10759866 29 18042414702225480756 10906281 52 18267042668416342460 10967382 1 18412548686602311436 11132069 177 18412268336880678015 11578080 2 16952803948270164854 12011746 2 18412551998786942452 12236239 1 17967532385337482184 12403259 226 18410290273061645564 12403259 415 18408036325611468100 12403260 363 18339356465532019164 12403814 3 17967533480585759021 12507557 5 18409444795590095992 12592029 89 18260266322161191986 13140716 1 18339643459304393488 13214271 11 18272089409554996999 13224815 77 18412826880187078143 13380535 76 18412829096944220822 13583140 156 17095787880635785452 14223421 5 18267024959690979935 14787075 74 18338516464228421415 15163728 17 14618853054712509337 15196674 1 18412266163616650748 15209289 33 18410293644104239467 15375358 24 18411704270583893423 15536298 74 18201164264974861334 16945 1 18269281166162307335 17349148 13 18409164428846563180 17492 89 18411702054186661718 18186145 218 18409731746665667230 19591789 44 18268146650609240427 19784866 9 18410292484452416337 200 152 18060413625693293701 21267235 1 18339934791220635198 21421861 104 17970909959860419970 21524375 3 18410856590047802854 23227448 37 18271243919019567999 23402539 116 18412820317603702566 23557571 272 18059300958132693423 23558518 356 18194416506180684272 23559900 14 18342178835077725486 26918003 58 18411418410171572329 2748010 2 18410863191111596775 2871803 45 18410011009676185061 296302 2 17775287161791620695 335352 9 18412265017303475324 34934 24 18341328899519689503 350125 39 18411420631266049028 351380 180 18411136944111629546 3545911 37 18413110545618299796 3680242 22 18336550395724935466 4214541 1 18410575097622074201 4340502 62 17458637670759690107 474 4 18411142432784434720 474229 33 18411981390316300238 5104073 3 18411703209368315002 58051976 378 18342458114555832780 59755656 215 18341337686780184390 6138700 20 18338239250703650966 633830 44 18342741801451101238 69090 78 18343300405077252526 7364860 26 18197219152745885294 9709674 26 18340777013212521486 > 420.43 9.3 2.36 0.94 2.76 0.44 0.12 -1.95 -0.96 -0.06 -0.21 -0.26 0.1 0.21 > 899.527 > 230.6 > 2 5 10 $$$$