3084311 -OEChem-03282419253D 42 43 0 1 0 0 0 0 0999 V2000 0.3045 -3.3728 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -1.1776 -0.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1649 0.3078 -0.5963 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8699 0.8644 0.4220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7180 -2.0783 -0.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0883 -0.0606 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -1.4996 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 -1.2637 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 2.2721 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 1.1748 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 -0.4850 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -2.2979 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 0.8260 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 2.8286 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 2.2427 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 1.7191 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 -1.5575 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.3204 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 0.9254 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 0.2704 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -0.0771 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -2.1270 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -1.5469 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -0.8761 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -2.3019 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 2.9512 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 2.1293 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -0.3155 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4629 -1.1045 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -1.3702 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -2.9706 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 -2.7892 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -3.3273 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 2.3559 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 3.8978 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 2.7276 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 1.7073 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 3.2724 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 1.8543 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 1.9905 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 1.2072 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 2.6468 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 3084311 > 0.6 > 1 3 2 4 > 9 1 -0.68 10 -0.29 11 0.14 13 -0.28 16 0.14 27 0.15 3 0.14 33 0.4 5 0.28 > 2.2 > 5 1 1 acceptor 1 1 donor 3 9 14 15 hydrophobe 6 2 3 4 5 6 7 rings 6 2 3 8 10 11 13 rings > 16 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 002F101700000001 > 39.2502 > 25.414 > 1 1 18412256242300381756 10967382 1 18193553359535113889 12423570 1 10439399573293724231 12696612 119 18336260150403958699 13140716 1 18409724084370411569 14648413 74 18335422331365779633 14817 1 12855839296160122940 15490181 7 18124032592178238232 15490181 8 18339635749959513855 16945 1 18196352758983622447 17990270 104 18337953381273412795 20510252 161 17186717763062972248 20511035 2 18336254747488074728 20588541 1 18191583043077116258 20600515 1 17901946340219638762 20671657 1 18342741767487332613 20871998 184 17261325107200882646 21501502 16 18407758149269295649 21524375 3 18196937896722361738 21731228 192 18269267044341655680 22802520 49 17549564236907413332 2334 1 18264768942404234013 23419403 2 16674514428981509202 241688 4 17474950926368461897 2748010 2 18334861674856192581 305870 269 18338788026452566920 350125 39 18337394958104602361 495365 180 18270098181070572721 5706482 22 18052528065215624288 5939293 188 18267011778484029184 7364860 26 18342176626757647053 81228 2 17116074140708883920 > 323.4 4.13 3.61 1.16 3.41 0.86 -0.17 -2.9 0.31 -1.97 -0.13 -0.55 0.02 0.57 > 658.365 > 187.2 > 2 5 10 $$$$