49851097 -OEChem-04252410403D 84 88 0 0 0 0 0 0 0999 V2000 3.0170 2.7290 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -2.3058 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 -1.1053 -0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 -2.1710 1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 1.6082 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 0.3877 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 -3.8978 0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -2.3667 0.4793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 2.7808 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 4.9638 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 3.6068 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 4.7987 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 3.7168 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 2.3654 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 3.5524 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 4.5274 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 5.7129 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 4.3628 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 1.6728 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 0.0229 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -1.3172 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 1.0188 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 -1.6616 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6098 0.6745 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -0.6656 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -3.2811 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -3.8272 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -5.0105 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 -4.3916 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -3.1210 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -4.5044 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -3.2299 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -1.9334 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -1.9027 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 -0.5849 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6207 -1.7576 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 0.2732 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 0.2601 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 5.6202 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 3.2997 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 5.3381 2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 4.0476 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 3.1852 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 1.8034 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 1.6878 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 3.8758 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 2.9028 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 5.4088 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 4.0048 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 6.0439 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 6.6153 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 5.2412 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 3.7218 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 0.6944 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -0.3869 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 2.0769 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 -2.7002 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3714 1.4490 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 -0.9334 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.8395 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -4.0922 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -2.9889 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 -4.5375 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 -5.5628 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -5.7316 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -5.0766 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -4.9477 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -2.7164 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -3.7547 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -5.3639 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -3.8355 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 -3.6155 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 -2.6068 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -1.4061 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -1.2181 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9088 -2.2699 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 -2.5123 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5591 -1.4123 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 -0.3198 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8742 1.0874 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5719 0.7091 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 0.9034 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 0.9077 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3920 -0.3140 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 34 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 54 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 55 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 31 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 M END > 49851097 > 1.4 > 1 72 41 94 43 27 69 65 18 21 108 102 68 6 50 59 52 20 33 35 77 9 7 71 47 126 84 73 42 57 109 16 101 30 32 56 70 26 37 23 36 4 64 28 25 111 118 45 10 44 129 19 116 8 34 112 114 51 74 53 82 58 103 87 62 121 105 123 131 39 106 79 127 61 49 75 95 113 90 124 13 93 88 100 17 99 86 78 133 85 135 60 46 134 29 5 15 40 14 98 12 76 11 66 2 24 122 67 3 63 119 107 55 48 117 132 22 97 115 130 125 96 89 91 92 31 38 110 128 104 81 80 83 54 120 > 30 1 -0.57 19 0.69 2 -0.36 20 0.12 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 28 0.27 29 0.27 3 -0.43 30 0.27 32 0.3 33 0.3 34 0.78 35 0.28 4 -0.57 5 -0.73 54 0.37 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 7 -0.81 8 -0.66 9 0.3 > 15.4 > 13 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 4 35 36 37 38 hydrophobe 6 10 11 12 16 17 18 rings 6 20 21 22 23 24 25 rings 6 7 8 29 30 32 33 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AAD900000001 > 102.5994 > 78.557 > 10190206 1 18336839602481834670 10439779 11 17619906601744066154 10653451 467 18056465387219016688 10675989 125 18408322215935351906 10771551 21 17829597375537326239 10842077 115 17473515411518619853 11513181 2 17911242723934010670 11828042 226 18336255783567106807 12440605 4 18052264998806497835 12788726 201 18338510846627697202 14394314 77 18339931403256635217 14681490 219 18411696565143987463 150020 26 17901113224265425279 15320291 9 17762331423203362002 15320467 1 18410015420639558218 15351339 4 18189884349732273243 15483637 11 18050008792425210742 15927050 60 17836372548938961548 15968369 153 18200293452013952782 16628084 112 18263924328653900643 16664035 1 18411983594421182361 17627616 140 18119242857940692955 20764821 26 17832711162339269090 21133410 127 17179109121688662701 325973 47 18337677532688009619 437795 96 17979345687999527352 4403749 210 16613617157292435129 45266715 3 17838867655014504573 50150288 127 17484790525056778453 653340 110 18339360765406413858 6608658 132 18342453708289321599 > 738.62 13.92 9.9 1.35 5.11 4.9 0.05 -8.66 -5.42 -3.5 2.83 -1.58 0.37 -0.34 > 1559.519 > 407.4 > 2 5 10 $$$$