27125 -OEChem-04252421023D 46 49 0 1 0 0 0 0 0999 V2000 -4.5620 -1.7892 0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 2.5772 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 1.1492 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 0.1132 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -1.0037 0.2232 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6737 0.3777 -0.2018 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1992 0.5504 0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6411 -0.5342 -0.5583 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6816 -0.8492 -0.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7235 1.3494 0.3495 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4299 -2.0820 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 0.5883 0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0851 -1.9576 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 1.9330 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1559 -1.2913 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -0.3697 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 2.0716 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 0.8772 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -1.4239 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 1.0215 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -1.2647 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -0.0435 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 0.4580 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 0.4168 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -0.3567 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 -0.9660 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 1.5592 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 -1.9963 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -3.0838 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 0.6048 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -2.2616 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -2.6872 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 2.7293 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 2.0825 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -1.2675 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 -0.5749 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 -2.2895 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 2.2174 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 2.9718 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 -1.5791 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 2.3900 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 2.0723 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -2.3908 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 1.9776 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 -2.1049 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -0.7262 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 41 1 0 0 0 0 3 12 1 0 0 0 0 3 42 1 0 0 0 0 4 22 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 M END > 27125 > 0.6 > 1 > 22 1 -0.68 10 0.28 12 0.28 16 -0.14 17 0.14 18 -0.14 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.08 3 -0.68 4 -0.53 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.45 8 0.14 9 0.28 > 1.4 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 5 5 6 9 10 12 rings 6 16 18 19 20 21 22 rings 6 5 6 7 8 11 13 rings 6 7 8 14 16 17 18 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 9 > 000069F500000001 > 84.9463 > 55.937 > 10967382 1 18341051822235997158 11315181 36 18413110567684116560 11578080 2 16628256969304067307 12011746 2 18411415090087876268 12077114 3 18410576197091419495 12107183 9 17686332075911470874 12236239 1 17749107799204632150 12251169 10 18271527589040954230 12403259 226 18341327898618528569 12403259 415 18201434804754002393 12403260 363 18341611559659428045 12507557 5 18272933838294812529 13140716 1 18125446568410993739 13402501 40 18411981342923934500 13583140 156 13686302391746573830 13675066 3 18410014372683160938 15042514 8 18195529409801708847 15099037 51 18411698781315041381 15196674 1 18412263943313744062 15375358 24 18342740693703115830 15536298 74 18272652350744410166 15788980 27 17385445414564748388 16945 1 18195536010733075183 17349148 13 17346885558689442470 17802600 8 18341894125204345473 17804303 29 18411985788199307012 1813 80 17530683217245651604 19489759 90 18113898260202772155 19591789 44 18411700946137184350 200 152 17632573847147041053 20028762 73 17987798656333222807 20510252 161 18272655623224679433 20645477 70 17845655829308954230 21029758 11 18273211984635237761 21033648 29 17846203454428491568 21267235 1 18340496637921342918 21279426 13 18194401087115755334 21421861 104 17969776381401637938 23402539 116 18342731931690166415 23559900 14 18341607135732713800 2748010 2 18341343188295563350 3004659 81 18261395495577165478 335352 9 18412262813589756533 34934 24 18411695474691656046 350125 39 18412548738353344265 351380 180 18411980264908112207 3545911 37 18413108350884775692 4214541 1 18411419505403978992 4921388 177 16298678285963714795 5104073 3 18412546517622761282 559249 180 18261667082958632866 59755656 215 18336541604533775589 69090 78 18343862216753453727 8809292 202 18334582338593814881 9709674 26 18337113474564460723 > 429.27 10.25 2.33 0.86 6.16 0.35 0.22 -0.15 0.27 -1.03 -0.12 -0.41 -0.18 0.78 > 936.037 > 231.6 > 2 5 10 $$$$