5218034 -OEChem-03282416223D 40 42 0 0 0 0 0 0 0999 V2000 -3.1187 -1.5603 -2.2909 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.9263 0.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 2.1059 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 1.6428 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 0.0526 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 1.8231 -0.5921 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -0.4730 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8085 -0.5606 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 0.3753 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2414 -1.0635 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 -0.1275 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.2177 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -0.7947 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 1.3724 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -0.2122 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 1.1529 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 -0.9507 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -0.5262 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 -0.7238 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 0.0871 1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1897 -0.3011 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.5099 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 0.3158 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -1.4909 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 0.4016 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -1.2388 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 0.3498 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 1.4305 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -1.0526 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 -2.1067 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -1.1170 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 0.5390 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0283 -0.6456 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 0.7915 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 2.7676 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -1.9585 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1598 0.2457 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 -0.4435 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 0.9903 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8154 0.6451 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 3 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 5218034 > 0.6 > 2 1 > 24 1 -0.11 13 0.62 14 0.69 15 0.03 16 0.62 17 -0.18 18 0.03 19 0.11 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.42 6 -0.49 7 0.3 > 3.6 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 18 19 20 21 22 23 rings 6 5 6 13 14 15 16 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 004F9EF200000002 > 59.4488 > 40.597 > 10 15 13829838103278153010 10906281 52 18115325404920866450 11045977 3 16272203119951531882 11315181 36 17775565364382975587 11370993 70 16702307849448531215 11796584 16 15864068762917383496 12107183 9 16195679098922602434 12236239 1 18130787875955798891 12403259 415 16877654695106979925 12516196 113 18412544323110996888 12553582 1 18260265243950235874 12596602 18 16415477155878185618 12616971 3 18410011074179893845 12788726 201 17749664087041896225 13140716 1 18115876376115683954 13533116 47 16845017814746645822 13583140 156 16081630279820004131 13862211 1 18259981570055979258 14341114 176 16845575331054371002 14840074 17 18411980251949695575 15099037 51 18260832613261688762 15183329 4 13984654833188320888 15196674 1 18188214328681359825 15788980 27 18113615703094626527 15849732 13 18202001028400534733 17349148 13 18259978275842157488 17844677 252 14129060292207659974 1813 80 18408893918684229804 18186145 218 17822006570581356367 18222031 100 18408884032038597036 19141452 34 18060419131356356519 19489759 90 16415763016253564155 200 152 18410569587490120385 20028762 73 18339924917154800847 20612939 158 18260833742991205181 21033648 29 16733250344205378413 21133665 82 13365666724246341427 21267235 1 18334022691923840331 21641784 216 17386299679360058052 23402539 116 18410851075045953286 23536379 177 16917352510803952002 23557571 272 15769783441727998161 23559900 14 18263086660071244164 23569914 152 17042300763371960543 23569943 247 18053953852825715330 3004659 81 16081364125635197498 314173 85 18410013225768871144 335352 9 18260268563917868271 34797466 226 15840994501949134400 350125 39 18186523193767314372 3633792 109 17703504386491255565 4072396 5 18040987428310104386 4073 2 17846213410521944318 4214541 1 16988562407362881243 4340502 62 15985108513298578638 465052 167 17531256062450216946 5104073 3 18261962971729635953 542803 24 18131071541144174186 59755656 215 18115027403454099306 633830 44 18335422417017186191 67856867 119 17631726213470625224 7495541 125 16515691069217630308 8863177 126 17169571798545486115 9971528 1 18344149193947254288 > 451.7 13.63 1.66 1.44 4.27 0.91 0.2 0.44 -1.89 -1.02 0.36 0.25 -0.31 -0.63 > 959.117 > 254.4 > 2 5 10 $$$$