70520320 -OEChem-04232410183D 57 60 0 1 0 0 0 0 0999 V2000 3.3074 3.1266 0.3659 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -0.1618 -1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -2.8700 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 -1.8783 0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7374 -0.7764 0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 -0.3127 -1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -0.3501 0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9581 0.8598 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4331 0.7988 0.4861 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1833 -0.4995 0.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1680 0.0801 -0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8417 2.0701 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -1.5957 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 1.5924 -0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2883 -1.7688 0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6377 -0.5815 0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2500 2.0558 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -0.5183 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 2.0001 0.7621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3545 0.7413 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 -0.6951 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 2.4448 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -0.7779 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -1.7677 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 0.8153 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 0.0591 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 -1.6976 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -0.3927 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 0.8643 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.7759 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -0.4018 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 2.3669 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 2.9343 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -1.5539 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -2.4999 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 1.7425 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -2.0526 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 2.9545 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 2.1881 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6199 0.3125 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -0.5912 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 -1.4374 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 2.0446 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 2.3987 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 3.4953 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 2.1714 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -0.0107 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -0.7461 2.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 -1.7473 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -1.1193 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -2.7650 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 -3.6532 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 1.7650 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 0.3564 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 0.9097 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 -2.5918 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5658 -0.2774 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 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 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > 70520320 > 0.8 > 1 2 > 23 1 -0.34 11 0.34 15 0.28 16 0.28 19 0.48 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 57 0.4 6 -0.57 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 28 > 7 > 2 > 0 > 0 > 0 > 1 > 3 > 04340E0000000001 > 96.822 > 61.004 > 10366900 7 17967536778492843072 10498660 4 18336825291054626916 11963148 33 18409443717839278107 12011746 2 18408045112766006126 12403259 226 18411131424672881417 12403259 415 18411693288168336425 12553582 1 18341880888109877421 12592029 89 18412823577689939963 12596602 18 13839983317909131765 12788726 201 18334573500052539961 13140716 1 18267572688444218035 13224815 77 18335696135303974817 13402501 40 18410014333791007038 13533116 47 17917713547373490728 13944108 23 16242349923201282677 14341114 176 18410295822069396329 14790565 3 18341900714206962841 15196674 1 18410290272570794704 15238133 3 17968927584031027736 15788980 27 13038898936878160454 1601671 61 18337389332109018036 17349148 13 18412819166658053115 17492 54 18262817224114386444 17844677 252 18411985749681900809 18608769 82 18262523722274874066 18681886 176 18412259554163415096 19591789 44 18412543231962398351 200 152 17988922262879379161 20028762 73 18060412547303991063 20645477 70 18410853295960828696 21033648 29 18336817658602596360 21267235 1 18412833486173820491 21279426 13 18266459802477796638 221357 26 18412263930334110988 22182313 1 18337090346166000408 22393880 68 18335977593201192436 23522609 53 18125754294238919337 23557571 272 17603584106510575629 23559900 14 18411976974937082137 335352 9 18413672421829903919 350125 39 18410859837211799177 3886686 26 10514704897853919156 4280585 95 17333655973345957902 46194498 28 18272096015225306532 5104073 3 18339353080918683089 59755656 215 18409167697374925239 9709674 26 18336262443837347713 > 539.61 12.23 2.6 1.24 3.16 0.8 -0.22 -1.29 2.93 -0.42 0.08 -0.42 -0.12 0.9 > 1167.945 > 297 > 2 5 10 $$$$