40636747 -OEChem-04252411593D 57 59 0 1 0 0 0 0 0999 V2000 -0.5503 2.3940 -0.5374 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 3.1426 0.8769 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 1.8082 -0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 -2.3529 -0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -1.9179 0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 1.1950 -0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 0.7635 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 0.6758 0.2138 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2462 -0.0646 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 0.0826 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -1.1602 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 -0.3105 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 0.2711 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 -0.9693 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 -0.8368 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 0.4192 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9416 -0.0106 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 1.7762 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 2.6367 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 1.1235 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 -0.1242 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 0.8420 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1589 -1.2529 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 1.6443 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -1.5102 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -3.7595 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 -4.5054 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -0.3592 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 0.9281 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 -0.8179 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -2.1339 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -1.1994 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6141 -0.8463 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -1.0457 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6921 0.2810 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 1.2446 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3534 -0.0752 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -1.8202 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0577 -1.7892 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 -0.6337 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7804 0.6843 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 -0.2745 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 3.2640 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 3.2959 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5551 1.7746 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 1.7083 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 0.2848 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5607 1.8073 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 -2.0001 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0915 -1.7339 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 -1.0362 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -0.1964 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -4.0532 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -3.9892 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -4.2036 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 -4.2699 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -5.5859 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 24 2 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 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 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 40636747 > 1 > 1 66 64 36 79 37 61 68 69 10 72 47 26 45 42 16 6 41 55 35 48 25 18 63 44 38 70 30 57 8 39 49 62 9 14 77 50 52 23 53 67 60 58 12 56 31 65 5 46 32 20 40 59 78 73 29 3 19 21 17 13 76 51 7 34 71 54 4 24 43 33 74 22 28 75 11 27 2 15 > 20 1 -0.08 12 0.18 16 -0.18 18 -0.14 19 0.46 2 -0.38 21 -0.09 22 0.1 24 0.5 25 0.81 26 0.28 3 -0.56 4 -0.43 48 0.37 5 -0.57 52 0.37 6 -0.73 7 -0.49 8 0.28 9 0.3 > 10 > 9 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 16 18 21 22 rings 6 3 8 12 16 18 19 rings 6 9 10 11 13 14 15 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 026C114B00000001 > 69.4294 > 45.766 > 10050765 1 18124595538074134052 1100329 8 18411415150259577362 11524674 6 17847062190226992743 11578080 2 17201066252223713962 11646440 116 18060701672007157248 11756154 67 18408608093058323404 12236239 1 17531249426910665964 12516196 113 18202281390833581120 12633257 1 18413389843589903804 12788726 201 18199752445407299168 13140716 1 18268987751550878160 13402501 40 18412827958772625772 13862211 1 18335420179655586517 14251764 18 18412546530924686020 14790565 3 18266179439697596812 14866123 147 18338514239599522491 15042514 8 18265054820202607399 15131766 46 15504372446480867918 15183329 4 18410013230385286540 18608769 82 18335986462303286602 18681886 176 18333728035482268041 19141452 34 18411418440589472462 19319366 153 17894627033559749546 19591789 44 18409728465463731029 20028762 73 18273492394961401311 21033648 29 18339627984643636937 21267235 1 18335145306207367441 21478907 32 18050565441709283135 21703447 108 17838322331432682218 21781051 124 18115890597042823851 21814621 53 15697455338128960007 23522609 53 18119280352753201012 23559900 14 18271238443469366120 3004659 81 18115029607262107478 3178227 256 18335997397601434289 335352 9 18410291432639233013 3383291 50 18413670210027787002 350125 39 18408603639167109965 3680242 22 18264209123941018242 44062 13 18341051908489212766 5104073 3 18271245031537469200 59755656 215 18409167688689882879 6138700 20 18335139752418793984 7226269 152 17988642960945637232 9896288 288 18130235848600213801 > 535.78 15.59 3.9 1.05 13.32 3.37 -0.2 1.33 -1.89 -3.18 0.46 0.35 -0.08 -0.4 > 1087.813 > 315.3 > 2 5 10 $$$$