513197 -OEChem-10231900423D 48 50 0 1 0 0 0 0 0999 V2000 -0.1958 0.0794 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -2.1004 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -3.2516 1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 2.3431 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -0.6287 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -1.2228 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3047 -2.1394 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 0.0395 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -1.0723 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -2.2587 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 1.1954 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -1.0641 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.0436 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 2.4004 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 1.2266 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 0.1080 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -1.4354 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 -0.5467 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 3.3388 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -1.2889 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -0.4004 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 3.7103 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 -0.7716 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -3.0534 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 4.6543 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.1823 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -1.6445 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -3.1370 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -1.7503 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 2.9692 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 2.0928 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 0.1313 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -1.8397 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -0.2394 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 3.7648 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -1.5796 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 0.0070 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 2.1795 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -3.3809 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -3.9226 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -2.6232 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 5.0209 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 5.5220 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 4.1526 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 2.3914 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 2.7696 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 4.0019 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6779 -0.2572 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 513197 > 0.8 > 1 6 34 30 35 33 18 14 29 28 16 25 13 23 7 3 10 27 20 21 24 4 5 9 32 22 17 2 31 12 8 11 26 15 19 > 34 1 -0.36 10 0.42 11 -0.14 12 -0.14 13 0.08 14 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.29 2 -0.36 20 -0.15 21 -0.15 22 -0.28 23 0.08 24 0.28 25 0.14 26 0.14 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 4 -0.53 48 0.45 5 -0.53 6 0.42 7 0.06 8 0.08 9 0.09 > 4.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 22 25 26 hydrophobe 6 1 6 7 8 9 10 rings 6 12 17 18 20 21 23 rings 6 8 9 11 13 15 16 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 18 > 0007D4AD00000001 > 79.889 > 45.712 > 10165383 225 17107376965390161021 10411042 1 18117835496027366722 104564 63 18194964045759480546 1100329 8 18193557753118580137 11578080 2 17772725231317075912 11646440 116 18338237166963504728 12156800 1 17902757844252445345 12236239 1 18273494572794721319 12293681 160 17906478836841580252 12769317 202 18189884474106801453 12788726 201 18340219530773560444 13134695 92 18341045319566087293 13140716 1 17975405825269658594 13540713 5 18117570518414743414 13583140 156 18264214793572304659 13965767 371 17483427152191937345 14178342 30 17976242561886791922 14464042 87 18343589538376368953 14681490 219 18411138047580705708 14790565 3 17974865161069125868 14866123 147 17760368786463777730 15081414 286 18408606993441395460 17980427 26 17767384035620897924 1813 80 18270407057748981494 18335252 114 18339630184705103221 18681886 176 18271796973611581731 20028762 73 16901290579232804717 20642791 13 18266740187134531646 21033648 29 17459169933108406589 21041028 32 18338518538692129879 21344244 78 18339342103246018555 21478907 32 18266457607686353950 21641784 216 18041577840527055532 22122407 14 18269295564121902985 221357 26 18333723611944891983 23558518 356 18266188231959778020 25147074 1 18115599119820159558 345986 75 18263065648510828050 3886686 26 17329393639326887920 474 4 18263362649979130795 6443956 14 18407758140373555678 70251023 43 18339082571183765706 7164475 11 18341333276001589454 7471813 234 18340475712312883447 84936 182 17837488918572200865 9981440 41 17045404130698943089 > 505.72 9.32 5.03 1.17 8.39 5.91 -0.05 -6.27 1.61 -2.33 -1.67 0.4 0.23 -1.58 > 1093.424 > 277.1 > 2 5 10 $$$$