131753054 -OEChem-03232323423D 46 50 0 1 0 0 0 0 0999 V2000 -0.2310 -0.2948 1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -1.5231 -0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -0.0080 -1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 0.1931 -1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 2.4708 -0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 -2.2628 0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9993 -1.0444 1.7506 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5395 -1.7733 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -2.6275 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -0.6669 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0607 -0.1383 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 -0.0306 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.4201 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -2.2883 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -0.5405 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 1.1483 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -1.6604 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 1.0185 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 1.1243 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 0.4596 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 1.6727 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 1.8864 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 1.6097 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 0.7452 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 2.2470 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.7034 -2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 -3.1209 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -1.3858 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 -3.0286 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -3.4116 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -3.1620 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -2.0514 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 1.2544 2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 1.5236 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 2.5395 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 2.7786 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 -0.0715 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 1.5828 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 0.3705 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 3.1520 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 2.5192 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 1.8983 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 3.2094 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 0.4031 -3.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.7966 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 0.2905 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 131753054 > 0.6 > 2 5 1 3 4 > 31 1 -0.36 10 0.08 11 -0.14 12 0.03 13 0.08 14 -0.15 15 0.08 16 0.42 17 -0.15 18 -0.15 19 -0.18 2 -0.36 20 0.08 21 -0.29 22 -0.15 23 0.08 26 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.14 7 0.42 8 -0.14 9 0.28 > 2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 16 24 25 hydrophobe 5 1 6 7 8 10 rings 6 11 13 18 20 22 23 rings 6 2 6 7 9 11 13 rings 6 3 12 15 16 19 21 rings 6 8 10 12 14 15 17 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 07DA645E00000002 > 98.7186 > 56.253 > 10498660 4 18341607127174336769 10928967 22 13110955448901426397 11640471 11 17969484069737025442 11720765 8 17488183686991400702 11796584 16 11599997765634176965 12363563 72 11527953352402286050 12633257 1 14851605509230347324 12670546 177 17346880065463233093 12730499 353 18411989061275753315 12788726 201 16917075408525923097 12824470 246 12031797941501984862 12892183 10 12540686046573417726 13828863 39 15431185623540374804 13965767 371 17676472944076258900 14251757 17 17560810956279127540 14341114 328 15574721317232805348 14790565 3 17846220995729406969 14848178 5 10879989160058841245 15163728 17 18262523714238424694 15210252 30 18408325501449177360 15342168 16 17676211277372822111 15475509 35 10085626154540036261 1813 80 17757260484398908346 1979834 28 12685093640355143913 19862831 5 17704070681438197395 20567600 234 16153432761991968373 20626108 58 12175625091927869538 20775530 9 13684368277720928172 21033648 29 15213560291950436470 21475661 188 17095803196874447877 21731516 1 11743572002347051618 21756936 100 16300378187529055684 21864079 5 17896044406683802404 22182313 1 16915645093858447187 22393880 68 17988360476909736846 23227448 37 18337388365630541749 23557571 272 17985544691718076927 23559900 14 17703501121757369922 238 59 18271815579277318362 2637199 183 18201444636192449707 2838139 119 18260823860751647708 3472631 163 18338231673484477445 392239 28 13984661494498409460 4072396 5 12685096952301884331 4280585 95 16770451058049267446 445580 8 17894349990419329188 463206 1 14117515424395071293 469060 322 18044667631457465723 474 4 17894916221743263487 57724786 102 17530965821957074908 7808743 9 18261951976418236952 7970288 3 10880004570233253132 960060 61 15697997457137684649 9981440 41 18196074759021161754 > 505.72 10.51 2.64 2 6.94 0.49 -0.73 -8.33 -3.79 -0.67 -0.18 -1.61 -0.43 -0.09 > 1141.531 > 265.8 > 2 5 10 $$$$