53239957 -OEChem-04192402163D 42 45 0 0 0 0 0 0 0999 V2000 -2.0073 4.5050 0.7910 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0727 -0.4759 -2.5197 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9292 2.1366 0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -1.2607 1.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 0.0873 1.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 -0.6193 1.9708 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 -1.1059 1.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 0.2457 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -0.1267 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 1.1409 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 0.5332 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 0.7860 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -0.6476 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 0.1975 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 -0.4636 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -0.0835 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 1.8123 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 2.4199 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 -0.0605 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 2.7557 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 -1.3262 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -0.5536 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -0.5256 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 -2.2788 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -1.0304 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -1.5063 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 -2.3689 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5818 -2.1862 2.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 1.0043 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -0.8002 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 -0.9519 2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 3.1533 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.3401 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.1108 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 -2.9830 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2123 -1.4034 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 -1.5763 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1113 -3.1103 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 3.0593 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6353 -2.0250 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 -3.2216 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -1.9923 3.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 7 13 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 3 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 29 1 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 27 2 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 53239957 > 0.8 > 1 6 8 11 9 10 5 7 12 2 3 4 > 37 1 -0.11 10 0.03 12 -0.18 13 0.43 14 -0.15 16 0.62 17 0.08 18 -0.15 19 -0.15 2 -0.11 20 0.11 21 0.08 22 -0.15 23 0.11 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.53 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.36 5 -0.57 6 -0.55 7 -0.62 8 -0.01 9 0.03 > 3.2 > 11 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 6 8 9 13 16 rings 6 10 11 14 17 18 20 rings 6 15 21 22 24 26 27 rings 6 7 9 13 19 23 25 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 30 > 032C609500000001 > 104.0106 > 55.921 > 10319926 262 14476420269175992759 11056379 131 18342741767149794316 11545043 162 17775000163861513652 11796584 16 17770782317552487374 11991303 11 18121217572161171213 12236239 1 17895762777251922676 12363563 72 18340199804178232341 12616971 3 17313951793036016008 12633257 1 15841267176753958023 12788726 201 18264478508621837345 13103583 49 15913060814870971118 13631057 29 17531821275672354010 13673619 4 17632861940779137812 13690498 29 18272654541120092692 13757389 114 18196944262028516325 13782708 43 17846500297378728358 14114206 34 18114450198451195477 14117953 113 18201712982108589855 14251757 5 17605285162410244146 14251764 30 17775291564676567782 14844126 61 18343293748283839661 14931854 50 17604136099934573707 15021287 119 13686295739105618834 15131766 46 16156848987142446413 15250474 111 18042956593680352738 15484559 13 13995879446791411052 17138139 8 17750220573032730994 17844677 252 18202279196041833584 1813 80 18059010700005819645 18222031 100 18272079556462170263 18927931 339 18342742909853357063 19784866 34 10737546312262841565 20101258 96 18342462547242280769 20775438 99 17040610251681865163 20775530 9 17315361585944310643 21033648 29 16701154388858018688 21120745 212 18409738343451545581 22393880 68 16443338827475140770 2303208 19 17346601846825944934 23559900 14 17677604444747257509 249057 25 17894910686516875500 2838139 119 12973880442620939854 312425 83 15575815249724613239 3504750 166 17610883610089828170 3610482 184 18044115487573097908 3737641 26 17488759873792085174 392239 28 15123228922534785991 484985 159 17968388918023294891 497634 4 17822015293570270876 7970288 3 18341043137897489023 > 560.54 15.2 3.3 2.14 20.14 4.31 0.41 -11.47 -5.74 -6.28 0.46 0.5 -1.34 -0.29 > 1221.077 > 314.3 > 2 5 10 $$$$