102030 -OEChem-04252421293D 50 53 0 1 0 0 0 0 0999 V2000 -4.5853 1.5783 -1.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7813 -1.2554 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 0.3021 -0.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -0.4861 -0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4456 0.6413 0.4239 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8980 0.5790 -0.0572 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5536 -0.7805 0.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8757 -0.4972 0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3281 -1.8730 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -1.8394 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 1.6119 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 2.0115 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 0.9285 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 -1.3445 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 -0.4423 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 1.0474 -0.0313 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6289 -1.1681 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 2.0258 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 -1.1105 1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 1.0702 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -1.2275 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6747 0.2287 -0.6611 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3888 -0.2229 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 0.4964 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 0.7071 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -2.3024 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -2.5710 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -1.6358 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -2.8298 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 2.6084 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 1.6736 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 2.7508 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 2.3474 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -1.0364 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -2.4040 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 1.2286 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -1.2390 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 -0.4584 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -2.1438 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 3.0099 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -1.0345 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -0.6118 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -2.1771 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 2.1160 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 0.7808 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -1.6879 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -1.7989 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 0.6413 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 1.5041 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5243 -0.2352 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 49 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 102030 > 0.6 > 1 > 15 1 -0.68 12 0.14 13 -0.28 15 0.45 16 0.34 18 -0.29 2 -0.57 20 0.14 22 0.28 3 -0.68 40 0.15 49 0.4 50 0.4 7 0.06 8 0.14 > 1.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 5 6 7 11 15 16 rings 6 4 5 6 7 9 10 rings 6 4 5 8 12 13 18 rings 6 8 13 14 20 21 22 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 4 > 00018E8E00000001 > 61.5831 > 45.77 > 10366900 7 17822288024172843115 10498660 4 18410290281176566605 10759866 29 17895752877219988352 10967382 1 18413389830177422730 11132069 177 18342734156831398184 11315181 36 18273498974824703784 12011746 2 18411979152580278029 12236239 1 18040151812674244682 12403259 226 18199743803695404113 12403259 415 18343294886360872881 12788726 201 18269271253388994225 12969540 114 18337094688472285237 13221675 6 18410013255965218818 13224815 77 18413670209953329819 13583140 156 17603590716507714953 14790565 3 17478060358290741049 15099037 51 18412544301593735101 15163728 17 16444726270254088215 15196674 1 18413389825871925444 15238133 3 17968082084947679984 15375358 24 18342457032445496686 15536298 74 18272931643814521928 15788980 27 18408606967771642848 15848702 151 17632026255796327478 1601671 61 18409729543447943812 16752209 62 18271520880006788401 16945 1 18196661919219348368 17349148 13 17274824666222061375 1813 80 13110967526549214362 18186145 218 18409724033131367081 19862831 5 18411140220860452912 200 152 17489870431600335897 20645477 70 18201723912251640446 21033648 29 18341886411696673265 21267235 1 18341339979971051103 21279426 13 18267587896796403428 221357 26 18341889706279285413 221490 88 18266465492992932954 22393880 68 18410002243716499205 23402539 116 18342173367383624918 23402655 69 18343021069110085476 23493267 7 18186240636394924747 23559900 14 18060131072474479408 2748010 2 18411419531273964121 296302 2 15502375638326502946 3004659 81 18334861563941728822 3286 77 16200143262254855610 335352 9 18341333279790278316 34934 24 18408038494521920952 350125 39 18412549825549542033 3545911 37 18412827992763040297 4028521 119 18409164394360178837 4214541 1 18413672413408845461 4340502 62 16733274460293660864 474 4 17677056875156216604 4921388 177 16515979158544236691 5104073 3 18412826875934413730 542803 24 15502378919887251956 59755656 520 17240203244688531442 633830 44 17968094283007974844 7364860 26 18129379474475192624 9709674 26 18338797935184341483 > 435.14 10.04 2.1 1.07 3.31 0.25 0.32 0.7 -2.32 -0.54 -0.07 -0.26 -0.27 0.46 > 935.395 > 238.6 > 2 5 10 $$$$