71436323 -OEChem-04252402523D 49 50 0 1 0 0 0 0 0999 V2000 6.0326 -0.9110 0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 2.5145 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 1.8607 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -2.5699 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 -0.8830 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 0.5312 0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -0.9055 -0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8072 -1.6033 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 1.2163 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -1.0815 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 0.4047 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 1.2930 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -0.4562 -2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 0.5903 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 1.2527 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 0.6933 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4915 -0.6889 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 1.5461 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 1.0169 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -1.2183 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -0.3654 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2600 2.2463 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -3.3702 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -1.1128 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.4034 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.6637 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9212 -2.6288 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 2.2104 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 1.3526 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -2.1507 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -0.6414 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 0.8747 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 0.3415 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 0.6334 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -0.6818 -3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -0.8643 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.4079 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 2.2740 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -1.3272 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 2.6256 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1150 2.9116 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 1.3696 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 2.7852 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -4.4167 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -3.2058 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -3.2385 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7581 -1.5263 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 -0.1746 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -1.8332 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 3 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 71436323 > 0.8 > 1 87 34 93 97 40 59 21 58 53 17 83 23 44 63 77 8 43 29 86 67 22 20 54 71 49 74 36 102 9 39 47 38 52 76 62 16 46 69 26 6 68 91 42 13 79 56 51 82 7 11 101 99 84 92 48 45 73 50 85 88 90 41 66 65 60 28 89 96 14 72 64 3 81 18 95 100 19 78 70 2 98 94 75 25 33 80 15 61 30 4 27 10 31 5 37 55 57 32 35 24 12 > 26 1 -0.56 11 0.28 12 0.62 14 -0.14 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.66 7 0.3 8 0.28 9 0.3 > 8.2 > 8 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 1 6 7 8 9 11 rings 6 16 17 18 19 20 21 rings > 24 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 0442082300000001 > 94.0129 > 40.608 > 10366900 7 16845569812285100890 105312 117 17823405012677038581 10835480 77 18342165687856356680 11045977 3 18272647940208636018 11405975 8 18342175608850534744 11796584 16 18408882911120880162 12236239 1 17458346329726200140 12633257 1 18201164337804825434 12788726 201 17774440469314111448 13073987 5 18408322172532180600 13402501 40 18343866602031191926 13533116 47 14548472283766527894 14251751 18 18260830375905364172 14251764 18 18059859497676570875 14341114 176 18413110580468713616 14386348 63 18202569471021197406 15042514 8 18119250808368925931 15183329 4 18337387145559363809 15196674 1 18410572881592808546 15375358 24 18060139816995855598 15788980 27 18041000626733990056 17844677 252 18333737931039308897 17857418 61 18341046401786958858 1813 80 17167860868179530516 19141452 34 18408038507159175820 20403669 9 18342463650905937646 20645477 70 17775011184663115108 21065198 57 18339637949004141320 21267235 1 18335425694383019411 21279426 13 18339080363396021655 21623969 137 17917715703367685550 21857420 4 12908363997685466760 21859007 373 18042947801502808005 22224240 67 16701440318295764646 23559900 14 18271516576655617664 239999 70 18273501161511397846 3004659 81 18333732391132175752 3298306 158 18340206272193804223 338550 245 18259989292423176902 3680242 22 18338803303962533898 4015057 19 17988065803509484369 4073 2 18114744953661451706 4214541 1 18410571794823969689 4325135 7 18261958544119506508 465052 167 18201157664443486206 5104073 3 18341894082465988328 5385378 56 18121224178284504529 559249 180 18261105240674205347 633830 44 16877662387530875128 9709674 26 18271810171760479271 > 459.58 14.69 2.68 1.19 3.25 1.02 0.71 0.01 -1.76 -2.28 -0.03 0.64 0.11 1.62 > 948.89 > 264 > 2 5 10 $$$$