124052 -OEChem-05032423333D 44 47 0 1 0 0 0 0 0999 V2000 -0.3905 1.3181 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -0.8823 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 0.9827 -2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2797 -0.1255 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.1918 -0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0199 -1.1867 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -1.0537 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 1.1172 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 0.1712 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 0.2734 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 0.1134 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 0.3487 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 -0.8662 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -2.1831 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 1.5309 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 -2.0899 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 1.5600 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.5127 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 0.0934 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 0.6003 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -0.3660 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 0.4327 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -0.4463 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -0.0469 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 0.5878 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -1.7296 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.7912 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 0.7432 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 2.1047 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -3.1426 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 2.4258 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -2.9769 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 2.5000 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 -0.1321 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 0.9535 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9746 -0.7792 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 1.4840 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 0.7411 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7822 -0.2629 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -0.6783 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 0.7437 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -0.8196 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.2098 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7386 0.1910 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 24 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 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 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 M END > 124052 > 0.6 > 1 5 6 8 7 4 3 2 > 31 1 -0.36 10 0.03 11 -0.14 12 0.42 13 0.08 14 -0.15 15 -0.18 16 -0.15 17 -0.29 18 0.08 2 -0.36 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 0.14 6 0.14 7 -0.14 8 0.28 9 0.08 > 2.2 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 12 19 20 hydrophobe 6 1 5 6 7 8 9 rings 6 11 18 21 22 23 24 rings 6 2 10 12 13 15 17 rings 6 7 9 10 13 14 16 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 9 > 0001E49400000001 > 79.4559 > 45.729 > 10411042 1 17909824676784921623 10670039 82 18266475229958619756 11045977 3 17774713260198966336 11089746 13 17988916790679606858 11315181 36 18410856581130723441 11578080 2 12462197344700242033 11646440 116 17846788416189505665 12107183 9 17320687276217913648 12236239 1 18113336435979090846 12390115 104 17845106073637581937 12516196 113 16487254374181934320 12596602 18 16950568791908282401 12616971 3 17676767660437402998 12838862 33 18270665495106223865 13533116 47 17632016334844386350 14251764 18 18260267477243662902 14386348 63 17346323708685375510 15131766 46 16735251549688537012 15142383 8 17385994049450090780 15183329 4 18411419509635506605 15788980 27 17530682108547898740 1601671 61 18341895181755770245 19489759 90 18060699489899727449 20511986 3 18260818345923501188 20645477 70 15482681139332751132 21033648 144 17313946471370927446 21033648 29 17060042783887992338 21033650 10 18122653603113735788 21267235 1 18270964652537015095 21279426 13 17915185615384955612 22122407 14 16950857928975332957 22224240 67 15410886371913794342 23198884 109 15841555159138891291 23402539 116 18201994451877287175 23536379 177 17095239211564667865 23559900 14 17988354983319719296 23569917 315 18409452470666057787 23569943 247 16915117117744902030 2838139 119 18409722955210874013 300161 21 18260543442120022760 3004659 81 18408046200189102854 335352 9 18342735239321483813 345986 75 17386547087020517184 34797466 226 17632584880834102692 3545911 37 18202284688592699058 4073 2 18260831557712792266 5104073 3 18269837686829177603 5385378 56 18130236943326750771 542803 24 18040436598437627402 59755656 215 18272656701958238350 7226269 152 18059856160117853569 > 470.43 16.47 1.58 1.19 5.6 0.54 0.27 -2.7 -1.02 -1.6 0.09 0.89 -0.21 -0.71 > 1041.494 > 252 > 2 5 10 $$$$