223997 -OEChem-04192415193D 46 49 0 1 0 0 0 0 0999 V2000 -0.1311 2.7033 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 0.8696 0.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -0.3301 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -0.8757 -0.3683 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0094 -0.8549 0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2076 0.3241 0.1897 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7758 0.4384 -0.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6739 0.3774 -0.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1074 -2.1946 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 1.6046 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0023 -1.9713 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 1.6389 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -1.0122 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -2.1928 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 0.0652 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 -1.4405 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 1.4115 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 0.7049 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7007 0.7680 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 1.2948 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -1.2261 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -0.1027 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.7773 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -0.8902 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 0.1650 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -3.0357 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 -2.3644 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 1.5218 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 2.5550 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 -2.9244 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -2.1369 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -2.1644 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -3.1420 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -1.7525 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -1.7441 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 1.2783 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 2.4374 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -0.1216 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 1.5921 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 0.8863 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 0.1400 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 1.8067 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.6660 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 1.9877 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 1.5450 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -2.2247 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 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 18 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 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 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 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 M END > 223997 > 0.6 > 1 > 16 1 -0.57 10 0.06 12 0.45 13 -0.28 14 0.14 15 0.45 16 0.06 2 -0.57 20 0.06 21 -0.14 22 0.49 3 -0.57 46 0.15 6 0.06 7 0.06 8 0.14 > 1.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 5 7 11 15 16 rings 6 4 5 6 7 10 12 rings 6 4 6 8 9 13 14 rings 6 8 13 17 20 21 22 rings > 22 > 5 > 0 > 0 > 0 > 0 > 1 > 30 > 00036AFD00000001 > 61.281 > 35.623 > 10062212 137 18337107960074541315 10759866 29 17824836769783819796 10967382 1 18412266116393265430 11132069 177 18410018727901337763 12011746 2 18412543189751002534 12236239 1 17967535688135632324 12403259 226 18339357466554921624 12403259 415 18410005538083496404 12403260 363 18268985573765394079 12403814 3 17894915144291904941 12553582 1 18339099145673018365 12633257 1 18272364283119663592 12839892 36 18340757170569258562 13140716 1 18339923834832630504 13214271 11 18272087201952453671 13224815 77 18411985770977025494 13583140 156 17313366920936337766 13675066 3 18186240645085001201 14178342 30 18340216206326338193 14223421 5 18268994180943041902 14341114 176 18412547579044276114 14787075 74 18264205979513169946 14790565 3 18122636216949335212 15163728 17 14475578997326694091 15196674 1 18411983589133697594 15536298 74 18201164260553449342 15788980 27 17240198837439648805 16945 1 18194684769726930246 17349148 13 18186802491353179142 1813 80 17385725777461330438 200 152 18201991153975530071 20028762 73 17986674981383034639 20715895 44 18043521708392262765 20775438 99 11967661418679044569 21267235 1 18410302427375949098 21421861 104 18116151060881267538 22182313 1 18265334997444723207 23184049 59 18411418436030754502 2334 1 18338803415320096119 23402539 116 18343293790616490231 23463225 33 18408606976034523374 23557571 272 18130518520907650150 23558518 356 18118976792805805448 23559900 14 18269552750488938966 26918003 58 18409164407123871945 2748010 2 18411426106795125975 296302 2 15841833352000874087 335352 9 18412264995422508831 34934 24 18340201900096113179 350125 39 18412545431803565424 5104073 3 18410855507467755066 59755656 215 18338520716378017542 633830 44 17989492939294596708 7364860 26 18129388103006487534 9709674 26 18270681939681276182 > 435.14 9.04 2.3 1.07 1.66 0.14 0.41 0.48 -2.95 -0.26 0.1 0.01 -0.19 0.09 > 946.091 > 236 > 2 5 10 $$$$