4789729 -OEChem-04272400433D 40 42 0 1 0 0 0 0 0999 V2000 -7.3050 -1.3309 0.8216 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.2554 -1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 1.9182 1.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 0.1135 1.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 0.4773 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 0.6054 -0.6405 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -1.1210 0.3313 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8499 0.1785 1.0349 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5700 -1.9153 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 0.9943 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -0.6679 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 0.9718 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -1.0942 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 0.2014 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 1.1062 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 0.5312 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 0.1715 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1448 0.7939 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -0.8985 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 0.3464 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 1.9430 -1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 -1.3461 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5751 -0.7235 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -1.7788 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 -0.0267 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 -2.5141 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -2.6258 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 1.5309 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 1.7726 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4602 -1.5943 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7430 0.7230 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.1822 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 0.9351 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 1.1932 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 -1.4366 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2988 0.8308 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 1.6204 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 2.3643 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 2.7516 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -2.1866 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 16 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 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 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > 4789729 > 0.8 > 1 13 7 12 10 4 15 11 2 9 16 8 14 18 19 6 17 3 5 > 29 1 -0.11 10 0.14 11 0.57 12 0.57 13 -0.29 14 -0.29 15 0.36 16 0.57 17 0.12 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 0.11 3 -0.57 30 0.15 31 0.15 34 0.37 35 0.15 36 0.15 4 -0.57 40 0.15 5 -0.42 6 -0.55 7 0.06 8 0.06 9 0.14 > 4.6 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 7 8 11 12 rings 6 17 18 19 20 22 23 rings 6 7 8 9 10 13 14 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 004915E100000001 > 52.0636 > 40.776 > 10595046 47 17385444314794567076 11524674 6 17775005713413617007 11545043 162 18335697222268460129 11796584 16 18115020776097788162 12166972 35 18272091629895359825 12403259 415 18410847776653598713 12516196 113 18408323297792616749 12596602 18 15841545327658330235 12616971 3 16271922740260053649 12633257 1 16988840596478432157 12730499 353 18411981377885001234 12778500 126 13110694813163577038 13402501 40 18409452492155978027 13533116 47 17846781793007452506 13685833 64 18410860966703769659 13782708 43 18411975880279707647 1420 363 18412829087816190023 14251764 18 17917717911803672107 14294032 229 16951396617512782117 14341114 176 18131633400091694672 14341114 328 15841551885804021511 14386348 63 18409168809497044159 14573314 32 18333727988041890532 14617045 38 18333454244159715915 14849402 71 15625645224781553490 15131766 46 16985449840923404473 15183329 4 14996285816281445031 15238133 3 14333131892200699843 15788980 27 18202277000843754573 17349148 13 16415474960791032332 17844677 252 18187086147910077957 18608769 82 18187369878193181155 200 152 17418370268435543673 20645477 70 18201997694788813046 21033648 29 18270662221724063329 21033650 10 16952264105435760220 21065201 7 18040424474082749513 21150785 3 16805610290881956166 21267235 1 17846788373751528550 21623969 137 18131075930611820015 220451 1 17417809569092296092 22061861 79 18343017770253429446 2215653 11 18411128126559510781 2297311 6 18113620088863046677 2303208 19 18410577279581388279 23081809 10 15267052683682762409 23557571 272 18186518791430779437 23559900 14 18187642535580615429 239999 70 18408323281372344250 3004659 81 17312826000118039295 314194 84 17846212220578288990 3411729 13 17387978814342538244 345986 75 16987998272077997866 34797466 226 18186811304953287548 4325135 7 17749394801545699404 4340502 62 18260822714364261826 46194498 28 18187084000600431996 465052 167 18130790040835704654 5104073 3 18059571326603227360 5283173 99 18114458946835477668 59755656 215 18113050533186978163 7495541 125 18410291419838733168 8863177 126 18340207500485924307 > 451.7 17.22 1.72 1.32 9.92 0.14 -0.13 -5.57 0.78 1.01 0.25 -0.72 0.27 2.39 > 957.298 > 257.4 > 2 5 10 $$$$