72100806 -OEChem-05062414303D 37 39 0 0 0 0 0 0 0999 V2000 0.3647 -2.2801 1.8234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 2.9085 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -1.4626 1.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 0.1130 -0.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 1.5253 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -0.8258 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -0.7203 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 0.2781 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -0.5764 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 0.2102 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -2.0611 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -1.0891 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 0.1463 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -1.5753 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -2.1929 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -0.4792 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 1.1081 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -1.2304 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 0.4194 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5286 1.2131 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 2.7221 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 3.8489 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -2.9291 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 0.9553 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 -3.1614 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 -2.0198 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 1.5661 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 -1.0924 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 1.7317 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6933 -0.4214 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 -2.1742 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -1.2026 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 0.5024 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 1.9135 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 3.9849 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 3.6192 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 4.7771 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 72100806 > 0.6 > 1 9 12 11 4 3 7 2 10 6 5 8 > 31 1 -0.57 10 0.18 11 -0.15 12 -0.14 13 -0.15 14 0.63 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 0.06 23 0.15 24 0.15 25 0.15 26 0.37 27 0.37 28 0.15 29 0.15 3 -0.55 33 0.15 34 0.15 4 -0.63 5 -0.55 6 0.09 7 0.36 8 0.12 9 0.12 > 3 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 3 4 7 9 10 14 rings 6 6 8 11 12 13 15 rings 6 9 10 16 17 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 46 > 044C2BC600000001 > 70.9157 > 40.628 > 10369192 42 15980851367933058968 10498660 4 18342455907122230885 10670039 82 18410583864309741364 10871710 139 18336555957882202237 11578080 2 17899378057019679005 11640471 11 18191032209406116528 12107183 9 17833266420559917698 12173636 292 18270954631613136943 12236239 1 18261106396142064983 12293681 160 18335697295193032201 12553582 1 18270951458086304079 12592029 89 16226310586871193074 12788726 201 18411415103389594091 13009979 54 18119510073452311122 13583140 156 17202464651258802314 13899415 154 18340208604840710115 13965767 371 17685786726291618012 14464042 87 18409167727160056469 14739800 52 18268134544104418056 14787075 74 18041847349672410667 14790565 3 17984149154297986481 14931854 50 18335989769702827484 15420108 30 17616244789509893128 15961568 22 18055625364461849912 16752209 62 18271232851247405543 17492 89 18338516330990230255 17818456 19 18053376609620799450 192875 21 18261391187081246508 200 152 18261105309567963167 20510252 161 18201438034917217641 20642791 35 18270677709592319513 20715895 44 17684068203251360317 21033650 10 18197527094001826228 21049683 271 18116995701440257869 21285901 2 17704086087760162983 22907989 373 18268412561173226941 2297311 6 18201166528195773270 23352939 185 17845378906522771649 23402539 116 18202278130515235711 235170 7 17418105325389426924 23557571 272 17989209235266639388 23558518 356 18121500155281453355 23559900 14 18193274316000769620 25147074 1 18187645748616813098 266924 1 18334569101573466227 4340502 62 16950566580279868803 474 4 17749110015112500766 532947 4 17766552839274433105 7164475 11 18341049631797479542 7808743 9 18199470956706968545 9981440 41 17181092648975529464 > 426.07 9.59 3.22 1.19 3.99 3.51 0.14 -0.68 -2.93 -3.34 1.18 0.65 -0.21 -1.96 > 932.577 > 229.1 > 2 5 10 $$$$