53301273 -OEChem-04262417313D 53 56 0 1 0 0 0 0 0999 V2000 0.8754 -3.1418 -0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -2.0277 -2.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 2.6202 -1.9866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 2.6967 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 0.7192 -1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 -1.0637 0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4738 -0.3795 -0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5353 -1.7506 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 0.0075 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -0.0566 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 -0.7945 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -2.1125 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 1.2142 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 0.9184 -2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 1.5928 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 0.9483 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -0.3902 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -0.6787 3.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 2.1375 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 2.2613 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 0.8074 -3.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 1.0837 2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 0.2751 3.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 0.5291 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 1.7969 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 -4.2144 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -5.2703 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.2725 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -1.1338 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -1.8880 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -2.7180 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 0.1325 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 1.5370 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -1.3780 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -1.3093 4.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 3.1267 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 3.0518 -2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 2.6165 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 2.2094 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 1.6006 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -0.1502 -3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 0.8590 -4.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 1.8087 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 0.3885 4.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 0.1867 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -3.8315 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -4.6479 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -4.8464 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -5.6495 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 -6.1073 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 2.0449 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 1.4394 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 3.1127 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 24 2 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 53301273 > 0.8 > 1 7 3 2 10 4 9 5 8 6 > 32 1 -0.43 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.3 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 28 0.28 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.15 44 0.15 45 0.15 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 > 5.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 14 20 21 hydrophobe 5 6 7 8 9 11 rings 6 10 13 17 19 24 25 rings 6 5 6 7 10 13 15 rings 6 9 11 16 18 22 23 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501900000001 > 95.9401 > 40.901 > 107951 10 14068891992373512575 11421498 54 17631716275707229423 11578080 2 17609810532957143325 11582403 64 17101664714404071094 11640471 11 17346604027957376097 12156800 1 15390132788321432529 12633257 1 17313962938059827721 12716301 132 16879082836437074761 13009979 54 16970562586373289458 13134695 92 17550986626743432595 133893 2 18058160627304534798 13965767 371 18263384575565683625 14022347 108 16156567443651226553 14142880 1 18198338648850857753 14817 1 10676857491872016435 16945 1 17393841164889737565 17980427 23 17900844930791396361 17980427 26 17987818314376397356 20600515 1 16877954836607839693 20602899 9 18055327366270190878 20905425 154 16457925764963095972 21120745 212 16828990568476221152 21304303 282 16845282847923720465 21756936 100 17488475242082834192 22149856 69 14858065944395440637 23352939 185 16980928304731383174 23419403 2 17974305230450352311 23559900 14 17465717456180166451 23598288 3 17241037825337193356 244849 19 18045227042394647117 25222932 49 14794807216820181123 2748010 2 17895474713415247037 298252 57 17903030651752367772 376196 1 17536830530363439964 392239 28 15155270477657641609 394222 165 16987181339106647635 497634 4 17549828128499614820 7097593 13 16159085531316425209 9981440 41 18192681571532506296 > 547.77 5.79 4.43 3.53 3.85 6.1 0.17 -4.9 -3.8 5.71 1.93 -4.49 -0.79 2.62 > 1201.796 > 297.3 > 2 5 10 $$$$