49792284 -OEChem-05092413593D 47 50 0 1 0 0 0 0 0999 V2000 6.1119 1.0246 -1.1994 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 0.4790 -2.5589 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 2.1869 -1.2425 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 -1.9236 -0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -1.9186 0.8534 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 4.0095 1.7078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -1.4935 -1.3028 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2642 -1.4659 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -0.1364 -1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -1.8037 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -1.7216 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -2.6113 -2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -1.2373 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 0.9477 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -1.2711 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -1.7607 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.5308 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 -1.0365 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 1.6663 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 1.2343 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 2.6715 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4676 2.2394 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -0.2058 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 -1.6409 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 2.9582 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 0.0202 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -1.4147 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -0.5841 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 0.9090 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 3.4098 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -0.1793 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 0.1339 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -2.6727 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -3.5892 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -2.4525 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -2.1185 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.0701 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -1.9534 3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -1.5295 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 1.4659 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 0.7008 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 0.3073 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 2.4656 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -2.3207 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 3.7396 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -1.8910 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1033 -0.4223 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 36 1 0 0 0 0 6 30 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 49792284 > 0.8 > 1 19 51 40 9 31 54 11 16 27 47 56 21 42 4 25 10 43 17 5 35 8 55 57 23 3 15 26 50 12 37 28 6 46 2 20 41 53 14 48 18 7 30 52 38 24 13 44 22 49 32 45 29 36 39 58 33 34 > 39 1 -0.34 10 0.57 11 0.12 13 -0.15 14 -0.14 16 -0.15 17 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 0.48 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 -0.56 7 0.2 8 -0.14 9 0.14 > 4.4 > 7 1 4 acceptor 1 5 donor 1 6 acceptor 5 5 7 8 10 11 rings 6 14 19 20 21 22 25 rings 6 18 23 24 26 27 28 rings 6 8 11 13 15 16 17 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7C51C00000001 > 90.779 > 35.611 > 10673678 19 17469865707315032125 10906281 52 18054510206700574937 11049842 53 17984970502020546978 11578080 2 17558581052768204751 12156800 1 17403801761270057937 12788726 201 18411139155756231299 13583140 156 13984653763915602380 13761468 95 18192151482510919996 13994607 96 18334869285701869057 14117953 113 17615963318485726500 14395042 70 16262402919568987617 14713325 29 18272363132184946611 14787075 74 18260827086472001459 14910302 57 17418095429505377574 15021287 119 17753882819211737554 15163728 17 18270127807353969719 15183329 4 17603870001705329694 15297060 5 17916591920969611720 17492 54 18267571439294556181 17818456 19 18125706899643527570 17980427 23 18189876683590222538 19319366 153 18188766120478694739 19930381 70 17261006236286739089 20642791 35 18269261530268168681 20764821 26 18410566310420018712 21033648 144 17530958099484771798 21033650 10 18341909471840165682 21623110 236 17385725819920581359 22121540 332 16480551618629734649 22907989 373 17988093187845956352 235170 7 17346597504413541812 23559900 14 17531230778621856530 3459 110 14202551731133639332 38570 142 17970371251519945110 392239 28 18188221888420166889 46194498 28 16126650882862562969 469060 322 18201723972576478555 474 4 17968653805234869106 497634 4 17821726152177767495 50150288 127 17837257870680471008 5081480 168 16630252518948344440 5104073 3 17095518522468608346 5895379 119 18269836420315042888 6034566 193 16300385849465927414 6287921 2 17479744810235647761 6700243 42 17774452705681414038 > 579.73 10.67 3.85 2.17 12.69 3.13 -0.3 2.68 -3.4 -3.76 1.1 1.03 -0.55 -2.88 > 1296.56 > 310.7 > 2 5 10 $$$$