54190586 -OEChem-05052420213D 60 63 0 1 0 0 0 0 0999 V2000 -2.2828 0.2282 -0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -0.8269 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 2.1902 0.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -4.6173 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 0.9465 1.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 -1.0973 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 3.4868 2.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 2.5024 -3.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -2.2906 -1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 0.2896 -1.8821 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6669 4.1669 0.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 -2.0204 -0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3306 -2.1419 -1.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7151 -0.6473 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4734 -0.9008 -2.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 0.0772 0.8004 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4273 0.6524 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 0.7402 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 -3.4966 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 1.2196 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 1.0529 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 1.2238 -2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -3.2949 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -1.0435 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 1.5417 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 1.6270 -2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 -1.2117 1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 3.2973 1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 2.1300 -3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 0.0978 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -0.4998 2.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -1.4104 3.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -1.9710 4.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -2.8513 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -3.0411 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -0.9024 -3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -0.9034 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -0.6599 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.6789 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 0.8496 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 1.2889 -3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -3.2657 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -2.3600 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -4.1221 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 1.8559 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 -2.0777 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8871 -1.3795 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.3052 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 2.1691 -4.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 0.6957 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 -0.7089 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -1.0569 2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 0.3109 3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0633 5.0376 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 3.9651 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 -0.8529 2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -2.2393 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -1.1668 5.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 -2.6215 4.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -2.5602 4.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 24 2 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 28 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 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 14 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 54190586 > 1.2 > 1 33 47 26 49 29 25 15 57 27 19 52 9 34 28 32 18 40 46 24 50 48 53 5 20 55 16 51 45 37 23 17 8 56 31 38 13 54 43 22 7 14 36 3 42 58 35 30 6 39 21 44 41 11 4 2 12 10 > 37 1 -0.26 10 -0.49 11 -0.8 12 -0.05 13 -0.05 14 0.65 15 0.46 16 0.14 17 -0.14 18 0.1 19 0.57 2 -0.43 20 0.28 21 0.08 22 -0.15 23 0.06 24 0.66 25 -0.15 26 0.09 27 0.06 28 0.78 29 0.42 3 -0.43 30 0.28 34 0.1 35 0.1 4 -0.57 41 0.15 45 0.15 49 0.06 5 -0.36 54 0.37 55 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.36 > 11.8 > 10 1 11 donor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 14 16 17 18 rings 6 17 18 21 22 25 26 rings 7 1 9 10 12 13 14 15 rings > 33 > 0 > 4 > 0 > 0 > 0 > 1 > 6 > 033AE1FA00000001 > 109.8172 > 51.787 > 11421498 54 18048348748846986121 12058002 1 18118673328065738805 12422481 6 18193252153394892906 12788726 201 17984172432339644452 12930653 34 17916006972124868986 133893 2 17604453828486896220 14022347 108 17985565573833109481 14856354 85 17555698305490130650 16114785 44 16909691101213400976 17974551 9 17411892873890792658 19319366 153 17608377062094938040 20600515 1 17772197667293529913 20691752 17 17916882329794432103 21421861 104 17692580725268121963 229495 10 17387399362570169359 23419403 2 16826707389520993980 3380486 77 18199451333396648449 3493558 16 17481966962105957939 484985 159 16374633446948615642 57527452 28 16812663851385227046 70251023 43 16262655209883861703 > 617.23 7.05 4.59 4.25 2.05 0.32 1.62 -4.25 5.39 4.04 -0.81 0.6 0.02 -5.26 > 1318.503 > 338.9 > 2 5 10 $$$$