46947962 -OEChem-04242416033D 51 53 0 0 0 0 0 0 0999 V2000 7.0929 0.6921 1.7781 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 1.3236 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 1.8181 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 -2.4047 -1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4273 0.7584 0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -2.5508 -0.9861 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -2.3883 -0.7635 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 -0.4637 0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -0.7566 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 0.5254 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -1.2792 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 1.7501 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -1.5887 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 -0.7379 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -1.5493 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 1.0145 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 1.2270 -3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 3.2683 -1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -1.5368 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -0.1434 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 -1.0603 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 0.2217 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 0.9914 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 -0.9754 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1735 1.2943 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 0.4623 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6660 -0.6727 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 2.8950 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3193 -0.1346 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 1.3433 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 0.1483 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 -2.5499 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 2.0136 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 0.1327 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 1.5417 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 1.5809 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 3.6292 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 3.6332 -2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 3.7201 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -3.3443 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 -1.6766 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 0.1943 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -1.8731 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5134 2.1782 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 -1.3612 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 2.5213 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 3.5841 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 3.4370 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2935 -1.1351 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3329 0.2534 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1366 -0.1555 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 40 1 0 0 0 0 7 11 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 21 2 0 0 0 0 15 32 1 0 0 0 0 16 22 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 23 25 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 46947962 > 1 > 1 33 24 45 54 14 41 47 28 21 12 31 37 53 49 7 4 34 35 39 51 50 10 20 55 9 42 30 3 5 43 23 52 27 25 32 6 26 17 29 8 48 36 13 40 46 2 15 22 18 38 44 16 11 19 > 36 1 -0.19 10 0.08 11 0.23 12 0.28 13 -0.24 14 -0.15 15 -0.15 16 -0.15 19 0.71 2 -0.36 20 0.12 21 -0.15 22 0.19 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 4 -0.57 40 0.27 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.36 6 0.3 7 -0.71 8 -0.55 9 0.05 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 3 12 17 18 hydrophobe 5 6 7 11 13 14 rings 6 20 23 24 25 26 27 rings 6 9 10 15 16 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CC5E7A00000001 > 100.8652 > 55.823 > 10 15 18412258437002608539 10162869 55 18188198897333805599 10670039 82 18199488613517716188 10693767 8 10447113662125335176 10906281 52 18128838399644433795 11505856 67 16235095908305652134 11545043 162 14924213920155292174 11724838 91 18410569600280369067 12107698 1 17530961362937314501 12166972 35 18410576141810765440 12422481 6 18113329787285633004 12596602 18 17749393693586815459 12616971 3 18187080684991012071 12633257 1 17458340879739924850 14705955 166 15791996849506340405 14739800 52 17982446307318308240 15131766 46 17170690048810106949 15348495 7 16877668997653894275 15840311 113 18411414043128894336 15961568 22 18272370845450117217 21033648 29 15647319892439880430 21304303 94 12679466382777606724 22149856 69 18058752229823486867 23559900 14 17484812515637662615 3044373 193 16515980262846833685 3472631 163 17560515213869458896 34797466 226 16128657461913953017 38570 142 17751947911001730748 397830 11 16733841911926689665 4098825 35 13901642800386769203 474 4 18260272966285869598 5104073 3 17532096162026684371 513532 50 17489036976691827454 58260988 587 14201696294741031806 5951187 136 17774165733653192944 6371009 1 18411978057443082865 6700243 42 17126228040571825686 > 551.11 18.91 2.78 1.84 20.43 1.28 0.72 3.78 -6.28 -2.34 1.14 -2.6 0.87 -3.31 > 1186.512 > 306.9 > 2 5 10 $$$$