7936332 -OEChem-05092413363D 37 40 0 0 0 0 0 0 0999 V2000 2.1586 0.4916 -1.5325 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 0.9532 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 0.7329 1.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 0.2623 0.9804 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 2.2025 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 1.0048 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 -0.8532 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -0.8075 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 2.1420 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 3.4335 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -1.8750 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 -1.8216 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 3.3106 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 4.6021 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 4.5406 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -2.8662 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 -2.8418 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 -0.9711 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.3127 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -1.4208 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -1.6732 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 -2.6257 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 -2.8782 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 -3.3545 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 3.5000 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 -1.9004 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -1.8122 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 3.2711 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 5.5599 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 5.4506 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -3.6662 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -3.6214 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -0.8606 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 -1.3307 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 -2.9964 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -3.4475 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -4.2931 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 7936332 > 0.8 > 1 42 15 52 43 19 59 58 56 46 11 40 44 51 18 37 34 9 7 21 27 30 38 12 29 57 54 45 17 48 39 20 13 23 10 49 32 41 24 33 4 36 28 31 16 50 26 55 53 22 8 14 25 2 35 6 47 3 5 > 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.63 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.05 6 0.33 7 0.04 8 0.23 9 0.08 > 4 > 6 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 18 20 21 22 23 24 rings 6 5 9 10 13 14 15 rings 6 7 8 11 12 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0079194C00000001 > 74.3211 > 30.52 > 10090160 65 17404863039193565925 10162869 55 12580090925172108664 107951 10 16815488045584808219 11069576 57 17554594468066007103 114674 6 17900262201801836147 12107183 9 18269573727473158275 12156800 1 14893456039940445702 12553582 1 18411139168546460518 12788726 201 18190475865033203618 13004483 165 18338511950323080657 13140716 1 18337950099723031560 13785724 45 18341068371188925255 138480 1 15024148115154576447 13911987 19 17464284955505939540 14251757 5 18123478176562094222 14787075 74 18190189056445596420 14844126 61 18119521038414081946 14863182 85 17758965109235615556 15042514 8 18193563259545539985 15230672 131 17113266538575941422 16719943 64 17258212969841311982 16728300 4 17321495718276602184 16752209 62 17903912262604547112 1813 80 18411703231191817003 19427546 62 16752123740959676677 20028762 73 18056193567392252605 20291156 8 18410858780207083491 20567600 347 17398666191232009587 20775438 99 17835757054978536933 21133410 230 16754990713166174371 21133410 58 18195221516882763671 21421861 104 18124323967450043057 21452121 199 18335977636424892576 21731516 1 18409169913145448622 2255824 54 17834679674805162997 22849339 104 17836383552919812406 23184049 29 18410005512123489692 23598288 3 17900849083423429808 23728640 28 17904759973142228800 238 59 17687194496359005227 238918 7 17694229863765522601 3091708 16 9353384334874065777 38695281 34 17257076598845769601 4017518 198 17042593224801784054 4409770 3 18049729520360158053 463206 1 18261680392709517994 5265222 85 17114389135652147166 7097593 13 18198351852017967459 86090 222 16736096005216807291 9981440 41 17256808893207357705 > 481.04 7.09 6.3 1.3 1.62 6.52 -0.03 -10.9 -0.24 0.2 0.23 -0.35 -0.69 -0.68 > 1064.406 > 258 > 2 5 10 $$$$