70799071 -OEChem-05132419253D 43 44 0 1 0 0 0 0 0999 V2000 0.0806 -2.9828 -0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 0.7328 0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -0.2409 -0.6728 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8582 -0.5557 0.4885 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3371 -0.1661 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -0.6683 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 1.7674 -0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5042 0.2811 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 1.2181 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 2.1366 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.0949 1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 -2.0321 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -0.4498 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -0.8350 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 2.2454 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -0.1555 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 3.5725 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 -2.4504 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.5123 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -0.7961 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -1.6398 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 0.9181 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 2.2973 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 1.5247 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 1.1855 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 -0.2439 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 -0.2169 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 -1.4962 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -0.2492 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0517 0.1870 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 -1.9243 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -0.6024 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 -0.4911 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 3.0592 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 2.6409 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 1.4553 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 3.8750 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 3.7397 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 4.2318 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 -3.5045 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -1.8520 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -3.8611 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 0.2475 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 42 1 0 0 0 0 2 16 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 17 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 70799071 > 0.6 > 2 15 17 12 6 3 10 5 7 9 4 8 1 13 16 14 11 > 18 1 -0.53 10 -0.28 12 0.08 16 0.08 17 0.14 18 -0.15 19 -0.15 2 -0.53 24 0.15 3 0.28 40 0.15 41 0.15 42 0.45 43 0.45 6 -0.14 7 0.28 8 -0.14 9 -0.29 > 2.4 > 6 1 1 donor 1 11 hydrophobe 1 2 donor 3 5 13 14 hydrophobe 6 3 6 7 8 9 10 rings 6 6 8 12 16 18 19 rings > 19 > 0 > 3 > 0 > 0 > 0 > 1 > 327 > 04384EDF00000002 > 52.6988 > 30.468 > 10165383 225 17550410444207275224 10967382 1 18338525123119828223 11132069 177 18413105035275466330 11578080 2 17387944668924832188 12011746 2 18342173311222034845 12553582 1 18333732429143686366 12633257 1 18059562599277096154 13132413 78 18267020755034327516 13140716 1 18339933730917328489 13172582 1 18410578405026285103 14178342 30 18270696289857913787 14181834 199 17973156511239900076 14614273 12 18122899837356008589 14817 1 16089029821186879737 14955137 171 18193303895150166185 15375462 189 17749385975029346330 16752209 62 18189599580040659029 16945 1 18338791226076082036 17804303 29 18272374178486994690 19049666 15 17702385053130602274 19868273 325 18335413586601192854 19930374 2 18119239576121624133 200 152 16443058362416852314 20510252 161 18201718410208435248 20559304 39 17835802271892873295 20600515 1 18341330067191884708 20871998 184 18191581960835307924 20905425 154 17621611930644765061 21330990 113 18269000782270690046 21501502 16 18051420861934469175 22112679 90 18335154093362360644 22344851 341 17617392017812948893 2334 1 18123758814030712103 23366157 5 17680710624729693452 23402539 116 18342164553514810022 23419403 2 17262100134007325941 23557571 272 18342177830091970060 23559900 14 18130795538567845406 238 59 16533683129739856669 2748010 2 18339632438518408837 3250762 1 17472978398292411567 34934 24 18186792574036393856 4175511 71 18335146443809029852 427121 178 16912038455580780665 465052 167 18041011682433627555 5255222 1 17114401242668471621 589210 1 17833552679560418551 6992083 37 18410019844218223553 7364860 26 17907863160117794476 77492 1 17748832903806686718 81228 2 18410856551387582178 90316 7 18261663797045043560 > 379.27 5.5 3.21 1.3 3.17 1.4 0.38 -2.41 1.27 -1.35 -0.99 0.81 0.4 -0.44 > 797.677 > 213.8 > 2 5 10 $$$$