22224700 -OEChem-04162419253D 39 42 0 0 0 0 0 0 0999 V2000 -4.9767 -1.8538 0.1335 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 3.1731 -1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -1.2269 -2.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 1.6337 -1.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 -0.8444 0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 0.4414 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -0.6583 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 1.5086 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 0.1090 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -0.7226 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 0.3813 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 2.1683 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 -1.7619 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -1.7914 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -0.2411 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -0.7559 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -0.2360 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5656 0.5666 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 0.3063 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -0.2928 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7980 -0.1481 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6222 -1.4746 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 0.7918 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 0.1927 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2798 0.7350 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 2.1363 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 1.4851 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 1.2193 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 2.2034 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -2.6311 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -2.6641 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 1.6208 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 0.3685 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 -0.7099 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7645 0.2885 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3814 -2.2391 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 1.2143 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 0.1486 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 1.1130 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 22224700 > 0.6 > 3 16 9 25 24 17 14 18 13 11 5 10 22 21 23 20 12 6 19 15 8 2 4 1 7 > 37 1 -0.08 10 0.09 11 -0.15 12 0.57 13 -0.15 14 -0.15 15 -0.05 16 0.4 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.37 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 38 0.15 39 0.15 4 -0.55 5 -0.63 6 0.12 7 0.18 8 0.12 9 0.47 > 3.4 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 15 18 21 22 rings 6 17 19 20 23 24 25 rings 6 6 7 10 11 13 14 rings 7 4 5 6 7 8 9 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 01531F3C00000003 > 88.5449 > 40.61 > 10 15 18341325682826659560 10319926 262 18191291686055969298 106641 1 18113899407639483432 11315181 36 12685098076755257846 11578080 2 18198055868779485681 11796584 16 15213025963738217235 12166972 35 16805605901356789044 12236239 1 16877662349086711252 12403259 415 18271806774947750300 12596602 18 17240197738455879808 12730499 353 17775570827914094854 12838862 33 18336254692529232015 13140716 1 18043537319970304338 13402501 40 18273493494293336704 13533116 47 16081084883798880816 13540713 4 18120372055886768191 13668630 136 14923943444431324426 13685833 64 13117999993824106674 13782708 43 18270689649612296606 13862211 1 18186806906927978879 13914758 101 15068613856231102287 14028597 1 17022900104465517201 14933364 13 17489874842521420523 15183329 4 11458411436584058541 15188451 53 17385715890309510304 17349148 13 17530971280169411479 17834072 8 8358259241590652051 18785283 64 18128813238766671944 19319366 153 13973691589657487812 19377110 9 17967533437002979475 19784866 240 15140678059933587208 20645477 70 13479133497620401522 21033648 29 18058997420352088680 2132832 1 17385448717131304165 22079108 93 17988922284201390554 22224240 67 17989205958433764407 23402539 116 18408044026761960983 23559900 14 18193000305756269814 23569914 2 16911959307454523897 23845131 108 17547014022608824857 23929065 36 18187633670916296877 24771293 8 18341614862294574021 3004659 81 17822023033423201959 3383291 50 18263371446795756323 3411729 13 18044382862494507596 34797466 226 16486983894215785238 350125 39 18410295838954353740 3633792 109 14707202219148445885 392239 28 18272376381947636569 4058900 60 12678923207365032591 4072396 5 17748827414459005498 4325135 7 17346876775834782503 4340502 62 17775289373937609974 465052 167 15068621583035919674 469060 322 18262531303098237377 5104073 3 18267300924388277914 59682541 35 18341612676013360891 59755656 520 15697996340556880364 621550 34 18059861618878946430 7226269 152 17894629271126388299 7399639 24 18201440233545107574 8988823 20 15213022665662334246 > 496.64 17.33 2.02 1.41 0.22 0.83 0.06 -1.36 7.34 -2.07 -0.54 1.83 0.33 1.77 > 1089.602 > 267.1 > 2 5 10 $$$$