54697156 -OEChem-03292405143D 38 39 0 0 0 0 0 0 0999 V2000 0.3358 -2.3666 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 2.3169 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 0.1358 2.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 1.6322 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 -0.9814 0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 0.5582 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -0.7648 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -0.0099 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 -0.3037 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -1.3584 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 -1.0270 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 1.4120 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 -0.0626 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -0.2685 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 0.7925 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -1.8216 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 3.0077 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 0.9483 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -0.2658 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 -1.5734 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4923 0.6405 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6781 -0.6291 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -2.3113 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.5226 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 -1.0060 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 0.3069 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -1.2480 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 1.7982 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -2.8596 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 3.7301 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 3.1742 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 3.1870 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 1.9133 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 1.1061 -3.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5652 0.5977 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 -0.0652 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -2.4012 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 -2.4520 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 38 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 54697156 > 0.8 > 1 13 3 7 19 14 18 11 9 4 17 8 6 16 12 2 5 10 15 > 23 1 -0.53 10 0.3 11 0.05 12 0.62 14 0.62 15 -0.15 16 -0.15 17 0.3 19 -0.15 2 -0.57 20 -0.15 27 0.37 28 0.15 29 0.15 3 -0.57 36 0.15 37 0.15 38 0.45 4 -0.48 5 -0.73 6 0.12 7 0.03 8 0.03 > 5 > 7 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 6 7 8 11 12 rings 6 6 7 15 16 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03429CC400000001 > 46.6519 > 35.546 > 10498660 4 16878488065513939901 10967382 1 18196108831270474512 11471102 20 18411144666536609182 11796584 16 16805044013109843378 12236239 1 17632027407179911195 12403259 415 18113902710279416769 12553582 1 18268172931972898362 12730499 353 18040433270682297339 12892183 10 8790613632329824255 13134695 92 17989205988150395385 13140716 1 15604002772886539216 13464514 151 17895187762829760379 13944108 23 16817396777208934373 14251757 17 18261099743533031861 14508225 48 18338242561843764364 15210252 30 17385441007612331772 15848700 24 18343589521222457508 16945 1 18266481939071614312 17349148 13 17275392014406714167 17357779 13 18409168792143257805 18186145 218 18260547853162316267 18222031 100 17917992754934360670 18769570 83 16515680057037762404 200 152 17988929963492061715 20645477 70 18341620368294564618 21029758 11 18341903999872463248 21637258 2 16200155344509426214 221357 26 18410283710668005357 221490 88 18122637307554283667 22289505 5 18335134276361839868 22393880 68 18334568083993478935 2334 1 17548154667506490408 23402539 116 18271255915337900998 23402655 69 18410013238616713551 23557571 272 13542202549504360475 23559900 14 18270122439256409056 2748010 2 17691428703385658352 2871803 45 18411705357289961502 3009799 131 18335975403057716374 46194498 28 17969788669023100461 5281201 14 18261674874113528493 57100710 210 15698003994225387897 59682541 52 18269535201415774023 602551 16 14764630823879501711 7471813 234 17632577158140033017 7808743 9 16153420620061218991 > 384.02 9.97 2.36 1.43 8.96 1.1 0.14 -1.07 6.62 -1.67 -0.17 1.88 0.19 1 > 808.569 > 215.7 > 2 5 10 $$$$