69367101 -OEChem-04192419233D 39 41 0 0 0 0 0 0 0999 V2000 0.7795 -0.3740 0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 1.5605 -0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 0.7156 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 0.5386 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 2.9292 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 1.8870 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 1.8382 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 0.5709 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -0.7468 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 3.1358 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 -0.5345 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 0.6054 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 4.2814 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 -1.0331 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -1.7581 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 -1.7530 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 -0.3727 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 4.1255 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 -2.3308 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2917 -3.0556 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 -2.8099 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 -1.4294 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 -3.3420 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 -2.6481 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 -0.1442 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 3.2971 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 1.3917 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 5.2660 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1878 -0.2617 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -1.5776 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -1.9552 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 0.5715 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 4.9876 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -2.5541 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -3.8416 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -3.7593 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7310 -1.3036 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -4.3520 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 -3.4708 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 69367101 > 0.8 > 1 12 14 2 10 15 17 9 6 19 18 16 5 11 4 13 3 7 8 > 39 1 -0.57 10 -0.15 11 0.12 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.37 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.62 6 0.12 7 0.4 8 0.54 9 0.09 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 11 16 17 21 22 24 rings 6 5 6 7 10 13 18 rings 6 9 14 15 19 20 23 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0422753D00000001 > 82.7105 > 40.597 > 10411042 1 18411419531068060367 10483366 6 18193542386759349589 10622 236 17485629774868434895 11045515 52 18187086113840574612 11056379 131 18124042221937956348 11315621 246 18196105356647317926 11409948 41 17478876643713917519 114674 6 18045777055247255459 11719270 70 17834667580061953576 12107183 9 18270415949100527883 12293681 25 18121745496371352957 12553582 1 18336257960197413473 12788726 201 18189613839459079010 12969540 37 18192146212190187300 13533116 47 18054509386139840187 13631057 29 18411984629370383894 138480 1 15023866644504377641 13955234 65 17838619212351874641 13965767 371 11599741557380122882 13989917 61 17761495090261732459 14251757 5 18262798450021142015 14767858 380 18190194541192589396 14790565 3 17762904264588519409 14844126 61 18119532033345490040 14863182 85 17469890347198783133 14866123 147 18268996389136506937 15042514 8 18267869384700525313 15250474 111 17973439906806100226 15352361 1 18411136952295778383 17492 89 18195807603765958999 17859628 70 17978231891700550971 17909252 39 18340211902953542144 19246450 95 10950109277623135038 20645477 70 17975402835645307721 20775438 99 17548392157529080807 20775530 9 18335135431856027395 21133410 171 17540483095048591515 21133410 32 16083087180299113226 21307412 95 18269832034852598141 221357 26 18335136535779030771 221490 88 18192152805101824801 22849339 104 17908721531070474772 22950370 63 18411705374190112854 23379529 103 18342183224212899598 23559900 14 18267293404375172409 238078 22 18410296865540850888 255183 313 17981905042174756161 3004659 81 18114177540709988726 329604 57 18408327704909253470 335352 9 18411135819436755773 3421961 26 18268991062627999401 4280585 95 18336255782686047352 4409770 3 18118961382890720757 46194498 28 17387407059267387943 463206 1 18334864930231043235 5309563 4 18412263968983983823 5486654 36 18337685178156870067 613672 6 18266717216831729267 6669772 16 17621046786475596636 70251023 43 18264490775069300035 7970288 3 18412260640352895326 9709674 26 18047467005362808787 > 467.23 11.94 5.57 0.78 5.51 4.38 -0.02 -15.75 -2.7 -1.54 0.32 0 -0.24 0.03 > 1020.598 > 250 > 2 5 10 $$$$