5282349 -OEChem-03282406093D 72 73 0 1 0 0 0 0 0999 V2000 -1.6409 -2.3018 0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 1.3313 -2.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 -2.8336 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3994 -3.1377 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 -1.8620 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.8976 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 -1.1844 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 -4.1486 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -1.4176 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 -2.4032 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -0.7457 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 -0.2459 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 0.1774 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -1.4302 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 0.4300 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 -1.0103 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 -1.2425 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 0.9022 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -0.2712 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -2.0683 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 1.0906 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 1.8705 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 2.3214 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 3.1280 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 2.4029 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 2.0606 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 3.2065 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 3.1115 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 3.9800 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.1878 2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -3.8796 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -3.5974 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -0.8782 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -1.6782 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -2.1983 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -1.2152 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -4.7284 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -4.7841 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -3.9658 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -2.5867 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 -3.3390 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -0.0493 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 -0.8388 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -1.6185 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -1.5371 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 -0.0743 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 0.1993 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 1.4583 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 1.6214 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 -0.7173 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -0.1197 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 -2.9611 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7798 -2.4279 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 -1.4575 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 0.9364 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2612 1.6855 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 1.3735 -3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 2.0983 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 4.0999 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 3.3463 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 1.4078 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 2.2341 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 1.0929 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3821 2.0891 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 2.8335 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 3.9331 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 4.6293 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 3.3602 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 4.6207 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 1.4613 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 1.6302 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 2.7593 3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 57 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 2 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 5282349 > 1.4 > 1 113 89 8 70 68 5 101 2 67 61 100 105 82 43 84 87 45 99 107 13 60 47 110 85 9 64 33 38 29 35 19 104 59 58 90 62 7 34 66 3 71 92 81 76 4 108 30 72 11 41 103 37 36 51 79 14 78 40 39 6 88 12 57 17 112 75 26 24 63 28 98 42 21 96 86 25 73 32 56 53 97 10 109 48 15 94 106 23 18 80 102 22 54 114 49 93 46 74 44 52 16 91 69 83 95 111 77 27 31 20 50 55 65 > 32 1 -0.36 10 0.14 11 -0.14 12 -0.15 13 -0.14 14 -0.29 15 0.08 16 0.14 17 -0.28 18 0.14 19 0.14 2 -0.53 20 0.14 21 0.14 22 -0.29 23 -0.28 24 0.14 25 0.14 26 0.14 27 -0.29 28 -0.28 29 0.14 3 0.28 30 0.14 42 0.15 43 0.15 57 0.45 58 0.15 6 0.14 66 0.15 7 -0.14 9 0.08 > 9.8 > 9 1 1 acceptor 1 2 donor 1 20 hydrophobe 1 26 hydrophobe 3 28 29 30 hydrophobe 4 17 19 21 22 hydrophobe 4 23 24 25 27 hydrophobe 6 1 3 4 6 7 9 rings 6 7 9 11 12 13 15 rings > 30 > 1 > 0 > 2 > 0 > 0 > 1 > 9 > 00509A2D00000001 > 64.5454 > 45.712 > 10074138 170 15230418790529287770 10871710 139 18199182889255566969 11513181 2 17916303836117302334 12156800 1 17694544418121437452 12422481 6 18055102911300771841 12788726 201 18130520690177760656 13122387 1 17833827175695275548 13165054 235 17838877262915128821 1361 2 16462749227990786836 14251757 17 18040707082772642216 14394314 77 18272092716517298473 14840074 17 18272938193650250113 15001296 14 18408325496974426944 15297060 5 17486489296211940088 20567600 299 18126844039737902048 20764821 26 17762337316093937328 23227448 37 18263924496063095350 25265897 201 16698903915767078938 3027735 51 18341618070709094745 3298306 158 18335129947235427805 338550 245 18336273353434750044 437795 70 17841171969493870126 45266715 3 17768493391625049573 463206 1 18338516456066073240 469060 322 17606134891381672229 5081480 168 18057628502832765358 508706 21 17823124773859689302 7226269 152 18269832172381884216 > 605.65 10.23 5.28 1.95 6.3 1.02 -0.36 1.84 -0.78 0.57 1.43 -1.53 0.24 -0.82 > 1232.062 > 354 > 2 5 10 $$$$