5458717 -OEChem-05241318083D 82 87 0 1 0 0 0 0 0999 V2000 5.0464 -1.6706 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5379 -0.6331 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 3.1373 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 -0.4204 -1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -0.0888 1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1107 -0.5419 -2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7284 0.6157 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6053 -0.5205 1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 -0.8689 0.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2185 -0.3264 0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8364 0.5992 -0.0442 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4077 0.7372 -0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8267 -0.8737 0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0290 -0.2717 -0.7797 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5273 -1.4233 1.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0516 -1.4963 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -0.4817 -0.2401 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9733 1.3144 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 1.1943 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1199 -2.1999 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 -0.0370 0.8273 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3627 -1.9024 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 0.6554 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 2.1596 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -1.0108 -2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 -0.2991 -1.2369 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0178 1.4026 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 2.4068 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -0.5737 -0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5187 1.1083 -1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 0.3836 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8664 -0.5855 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5549 0.1781 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 -0.4265 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 -0.2581 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6556 -1.2442 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 0.5148 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9431 -0.5503 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0556 0.4956 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7587 1.8018 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -1.4591 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 1.1215 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -0.2517 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0291 -1.8805 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -0.9941 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7621 -2.5489 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 0.2280 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 0.9112 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 2.3800 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 1.7603 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.6946 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 -2.5367 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 -2.9925 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 -0.5146 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -1.9481 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -2.6620 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -0.2572 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8526 0.6428 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 1.5179 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -1.0790 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -0.4966 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 -2.0365 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 -1.0053 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9742 1.6905 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 3.4362 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -1.6155 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 1.3806 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.1751 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2874 1.8787 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 1.4361 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 0.1938 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7204 -1.2014 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3605 -2.2927 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4950 -0.7168 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8001 0.5200 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -0.2057 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 1.5150 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9978 -0.8985 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3493 -1.3609 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6849 2.0944 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3203 2.5674 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8158 1.6916 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 24 2 0 0 0 0 4 29 1 0 0 0 0 4 34 1 0 0 0 0 5 32 2 0 0 0 0 6 34 2 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 39 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 27 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 35 38 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 40 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > 5458717 > 1 > 1 8 2 16 11 4 13 12 15 9 6 10 14 7 5 3 > 30 1 -0.3 10 -0.04 12 0.16 15 -0.05 16 0.09 2 -0.43 21 0.51 24 0.49 27 -0.29 28 -0.14 29 0.28 3 -0.57 31 0.14 32 0.66 33 -0.28 34 0.71 35 -0.12 36 0.06 37 0.14 38 0.42 39 0.66 4 -0.43 40 0.06 44 0.1 5 -0.57 6 -0.57 64 0.15 65 0.15 7 -0.43 8 -0.57 > 9.2 > 11 1 1 acceptor 1 3 acceptor 1 30 hydrophobe 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 13 14 17 20 22 rings 6 10 12 21 24 27 28 rings 6 4 29 31 33 34 35 rings 6 9 11 13 14 18 19 rings 7 1 9 10 11 12 15 16 rings > 40 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 00534B1D00000001 > 126.251 > 55.913 > 10 15 17095240362684539964 11135609 127 14404889341719492562 11135926 11 18261101986049630135 11456790 92 18412829105640151241 11534866 41 16588020204078584922 12089408 11 17703504480104725917 12664476 115 17676488345459859776 13811026 1 18131071566814062871 14040222 383 14923948951349946977 14359421 15 18197224643223643862 14849402 71 18341329011120949753 14856354 85 17203039798919208751 15183329 4 18272366490305422950 15510794 2 16588302757145041347 1577012 14 18131066061388422871 15840311 113 18412546544005013568 18335252 98 16515400742587980210 18608769 82 17385726924312862298 20105231 36 17312821567907306746 21267235 1 18040433283482478524 21781051 124 17095249137809056594 21792934 111 18260828202393865221 22149856 69 17967816020672479397 23559900 14 18263072371210993876 23576562 1 13038604290360372905 249057 3 18408882962992900902 25269216 80 15936405615613281364 3092352 35 17917990590519192335 3178227 256 17894349982203563527 335352 9 18333728040499324598 335507 130 16950281815089307415 3711267 37 17917721193322795417 4093350 32 18272652341896389782 5104073 3 17750221530794346841 5381727 24 18272089422862424631 6201320 215 16773240591799706273 9663363 56 11167940251350671563 9962374 69 15575005018031236451 > 776.23 33.48 1.94 1.68 40.06 0.72 0.3 4.39 -10.02 -2.66 -0.31 1.49 0.01 -0.25 > 1670.083 > 423.5 > 2 5 10 $$$$