12443252 -OEChem-03232312503D 79 82 0 1 0 0 0 0 0999 V2000 6.7919 2.5755 0.4835 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 1.6814 -2.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9251 2.4306 2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -1.8873 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 3.6178 -0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 2.9277 1.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 2.4190 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 -0.3885 0.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 -0.1082 -0.7131 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6645 -1.5403 -0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5716 0.0536 -0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3158 -0.2979 0.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8747 -0.1103 0.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8697 -1.3603 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1312 1.3651 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3616 -1.8438 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.6775 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 1.4692 -1.4404 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0683 0.2009 -1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -0.5140 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 1.6963 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 -0.3196 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -2.6334 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -2.6313 -0.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6244 1.7337 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4744 -1.1289 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0467 0.0546 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3219 1.4578 1.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1784 -2.4123 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 -3.1890 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 -1.4297 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 -1.2834 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 -0.0562 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 1.1288 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 0.5827 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -0.6459 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 0.4379 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -0.7262 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 2.0187 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -1.1768 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -2.8660 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 -1.8176 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 -2.4849 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 2.2151 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 -0.1878 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 1.2768 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 0.2177 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -1.1226 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 2.7457 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 1.1163 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 -1.3645 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 0.2823 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -2.5295 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -3.6341 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 -2.6256 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -3.4023 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1315 1.1840 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7199 2.8005 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -1.0951 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 -2.1542 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 -0.9606 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -0.0315 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6095 -0.6746 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4019 1.5855 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 -3.3819 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -2.1015 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 2.5946 -3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -2.4088 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -3.7408 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -3.9099 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4184 2.2507 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -1.7696 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -0.4341 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 0.0655 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7723 0.1592 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9596 -0.9290 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 0.9116 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7154 1.3679 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 3.4998 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 67 1 0 0 0 0 3 28 1 0 0 0 0 3 71 1 0 0 0 0 4 32 2 0 0 0 0 5 79 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > 12443252 > 1 > 4 31 66 73 74 79 16 94 86 97 116 102 53 121 41 89 22 45 87 40 6 83 105 75 34 70 91 88 55 15 63 118 8 95 128 36 39 71 67 120 17 99 108 32 112 64 82 14 80 110 119 20 19 35 60 124 93 84 100 48 49 122 27 109 54 72 127 96 52 3 68 77 21 106 47 18 23 107 76 30 24 117 111 12 115 56 85 58 25 33 69 123 90 81 28 78 59 11 65 98 9 62 50 113 61 104 126 101 42 10 29 1 51 46 5 43 92 103 26 7 44 13 114 37 2 57 38 125 > 18 1 1.38 18 0.28 2 -0.68 28 0.28 3 -0.68 31 0.06 32 0.57 33 0.3 34 0.11 4 -0.57 5 -0.68 6 -0.65 67 0.4 7 -0.65 71 0.4 74 0.37 79 0.5 8 -0.73 > 10.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 1 5 6 7 anion 5 9 10 14 19 20 rings 6 11 12 13 15 18 21 rings 6 13 15 22 25 27 28 rings 6 9 10 11 12 16 17 rings > 34 > 9 > 1 > 0 > 0 > 0 > 1 > 2 > 00BDDE7400000004 > 100.0754 > 76.265 > 10 15 18040155106703287666 10693767 8 9367344808564095156 11456790 92 18189323595050284338 11578080 2 18341611542121311195 11578821 258 18270964515062074401 12539765 74 17632022957093100735 12664476 115 18335423453132731974 12677640 9 17977947118078609454 12838862 33 17386001721121492013 13383668 254 18340485561971482437 13383668 362 17896897636681740129 13782708 43 11025799799127482474 13811026 1 18187083971094316495 14565420 104 18260824896044631354 14849402 71 18341895229175185737 15131766 46 17989197170508339440 15183329 4 13326569644742870350 15510800 12 8141818222433688560 15519825 34 16153431691759057456 15840311 113 18340493278729195638 16994733 274 17632295687610861064 17686467 74 18334577997379359203 18393751 57 18259985972192268499 19301676 85 10231762197210899468 19302320 297 18261107509630734528 2026 5 8358261440445973480 20691028 202 18271240629797123904 21033648 29 18333734602276020651 21033650 10 14548475634369201754 21130935 74 18260832561881155931 21307412 95 11527943486852039828 21315764 119 13183019635803083224 21792934 111 17676489428451157909 23576562 1 14835535047652969707 24771293 8 18334295400877763430 25269216 80 16271638013913940613 2747138 104 17531538597967312115 3383291 50 16443356372843684019 3418910 222 17418102010044083025 3711267 37 17489874825589705968 397830 11 18335708259907357410 4093350 32 17704078365572306390 4169191 19 18412825781050302137 4258327 124 17989485247076656951 4403749 210 18408038512335429423 5109719 28 18335422361762691080 5223283 242 18057896745474120934 5364581 5 18187366587878590052 5718773 13 8574438621280520496 59682541 35 18113626685764047699 6608658 132 15841561742712061250 > 663.36 23.41 3.56 1.78 22.64 0.88 -0.18 20.51 10.5 5.42 0.39 -1.92 0.58 0.84 > 1364.86 > 384.5 > 2 5 10 $$$$