3037048 -OEChem-09272321063D 56 59 0 1 0 0 0 0 0999 V2000 -2.6959 1.4375 -2.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 -1.5381 -0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 -1.5399 1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -0.5594 -2.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 1.9872 0.7047 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4975 -0.5487 -1.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 1.1525 -0.4855 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2844 0.9058 -0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1687 -0.0551 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 2.2018 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 0.4182 -0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8195 1.4050 0.8167 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6276 2.9956 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 2.5426 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 -0.3292 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 0.6789 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 2.0081 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -1.1407 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -0.7672 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -0.7142 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 2.8695 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 -2.3454 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -0.9338 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -1.6366 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 -1.9304 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -2.7397 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 -1.7407 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -2.0835 2.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 1.7407 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -0.6546 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -0.6999 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 1.9970 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 2.7945 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 0.9802 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 0.8780 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 3.7772 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 3.4717 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 3.1583 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 3.1965 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 2.5995 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 1.2119 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9571 -0.9613 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.0967 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 3.8135 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 2.3472 2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 3.1297 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 -2.9647 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -2.5019 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -2.2549 3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 -3.6805 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5123 -2.2308 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 -0.7796 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 -2.3891 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 -1.5878 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 -3.1643 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 -1.9125 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 3037048 > 0.8 > 1 13 29 22 23 24 10 5 8 27 20 28 18 14 9 7 26 6 11 25 17 4 3 19 12 15 21 16 2 > 29 1 -0.57 11 0.14 13 0.27 14 0.27 15 -0.14 16 0.57 18 0.12 19 -0.12 2 -0.43 20 -0.15 22 -0.15 23 0.71 24 -0.07 25 -0.15 26 -0.15 27 0.28 28 0.28 3 -0.36 4 -0.57 42 0.37 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.55 7 0.27 8 0.2 > 6.4 > 10 1 1 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 10 13 rings 5 6 8 15 16 18 rings 6 15 18 20 22 25 26 rings 6 5 7 9 11 12 14 rings > 28 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 002E577800000001 > 83.6601 > 50.922 > 10675989 125 16684581209569523268 11488393 25 18059574728750153184 11578080 2 17752738292031835908 11582403 64 15816970208033810109 121448 382 17531545238472217586 12363563 72 18200297849564163183 12553582 1 18196647402214258569 12714826 92 18113905965891007391 12788726 201 18265336097473575329 13140716 1 18130795525023956729 13224815 77 18410007762438238016 13631057 29 18114192955321441646 13911987 19 17766544034322983725 13947920 24 16446189934388457846 14114206 34 18263924345522592253 14223421 5 18342733044013297664 14787075 74 17974849780774589328 17909252 39 18200047243208771430 1813 80 17059235673765252420 18927931 339 18058464101383265622 18981168 100 8502374468384523769 20028762 73 17049357961432623838 20101258 96 18130240250419744640 20603629 256 17774728678783457560 20693207 138 18335134302105341317 221490 88 18273219690423693244 22182313 1 18338508750472465172 22393880 68 17749392533877268438 23557571 272 18187351173325685941 23559900 14 18408321094463890100 469060 322 16517408506591220123 70251023 43 18201717353604295223 9709674 26 18343292674020341409 > 542.79 9.07 3.47 2.54 4.48 1.22 -0.08 -5.72 -2.79 0.22 1.58 1.04 -0.89 2.76 > 1168.163 > 300.3 > 2 5 10 $$$$