51752500 -OEChem-04262422263D 73 75 0 1 0 0 0 0 0999 V2000 4.9900 2.5581 -1.4722 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 0.1725 1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 0.4489 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 3.8600 -0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -0.7765 0.7798 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 1.5139 -0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -1.2602 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 -3.1438 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -1.8475 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -2.2480 2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -0.0450 2.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 -3.1282 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -3.1707 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -4.4335 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 0.2475 -0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0213 -0.0975 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -0.8421 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 1.4565 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -1.0542 -2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -1.6416 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 2.7396 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -2.0658 -2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 1.5106 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -2.6532 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -2.8653 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -0.2114 -3.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 2.6913 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 2.4367 2.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 -3.9466 -2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 2.6510 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 2.6865 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 1.9104 3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 0.7001 2.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 2.6058 -2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 2.6411 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 2.6007 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 -2.0103 2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -1.0494 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -0.7390 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -3.0274 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -1.7585 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -2.7369 3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 0.7369 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 0.4111 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -0.3419 3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -2.2956 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -4.0289 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -3.1721 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 -4.0648 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 -2.2953 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 -3.1689 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 -4.4717 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -5.3205 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -4.5250 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 0.3336 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 2.3789 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 0.6694 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -1.5231 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 -2.2347 -4.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -3.2687 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 0.8481 -3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -0.3712 -3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -0.4593 -4.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 3.3748 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 -4.7571 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -4.3894 -3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9546 -3.5438 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 2.6594 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 2.7241 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 2.3568 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 -0.0616 3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 2.5752 -3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8485 2.6387 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 33 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 55 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 58 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 59 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 30 68 1 0 0 0 0 31 35 2 0 0 0 0 31 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 M END > 51752500 > 1.2 > 5 10 78 44 92 122 77 86 81 47 97 43 116 71 72 130 87 4 123 48 52 32 76 57 135 84 99 110 108 26 88 31 107 24 118 125 73 14 91 129 139 64 138 93 65 117 95 51 83 80 41 127 120 112 105 7 114 11 128 134 55 115 18 96 75 30 17 85 133 50 58 106 104 79 56 27 113 37 74 82 94 22 19 62 23 132 67 33 36 102 42 111 40 61 69 29 126 124 53 109 119 103 66 136 70 38 101 20 39 8 60 59 25 131 90 121 68 89 21 12 9 35 15 45 98 34 2 13 63 16 49 137 54 28 100 46 3 1 6 > 40 1 -0.19 15 0.5 16 0.57 17 -0.14 18 0.48 19 -0.14 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.04 24 -0.15 25 -0.14 26 0.14 27 0.09 28 -0.15 29 0.14 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.01 34 -0.15 35 -0.15 36 0.19 39 0.37 4 -0.57 5 -0.73 58 0.15 59 0.15 6 -0.66 60 0.15 64 0.15 68 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.15 73 0.15 > 11 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 10 11 hydrophobe 4 8 12 13 14 hydrophobe 5 3 23 28 32 33 rings 6 17 19 20 22 24 25 rings 6 27 30 31 34 35 36 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315AE3400000005 > 119.3053 > 45.672 > 10169797 241 17034775800846095193 10190108 129 17830765366651320843 11421498 54 17911800485682618579 11582403 64 17550441474928608089 11763715 3 17128702955156653463 12156800 1 17131840875474290278 12160290 23 17418082240088001109 12788726 201 17195189435741253837 131258 43 17986942132790843438 133893 2 17895740890019019240 14400156 96 16691921622432683465 14856354 85 16958732412204773586 15324884 4 17619909457058515136 20028762 73 17615727301669093763 20764821 26 17897747559322822782 21033648 29 17481398522857642264 23419403 2 16877948226283763129 25222932 49 17544798911128079907 2818148 4 18412546526418449248 469060 322 17975676313092823995 550186 7 16820529242295761862 563151 248 18199493072026006788 57527452 28 17470402642228723072 > 706.02 7.51 5.85 3.86 2.96 1.85 -0.56 3.27 -1.31 2.78 2.12 -2.49 0.12 -6.74 > 1500.312 > 396.6 > 2 5 10 $$$$