5481968 -OEChem-09042103003D 58 61 0 0 0 0 0 0 0999 V2000 -5.2355 -0.4174 0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 0.7365 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -3.3943 -0.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -3.1495 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -3.8106 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 1.9082 -2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 4.6669 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -1.7840 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 -2.2525 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -1.3866 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.9196 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 0.9463 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -0.2045 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -1.5497 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 0.2224 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.3429 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 -1.9764 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 -0.7204 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -1.1781 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -2.6673 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4986 1.9491 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 1.6181 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -2.4851 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -2.0673 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 1.3414 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3614 0.9342 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 1.4762 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 2.2149 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 1.8134 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 3.2864 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 2.8849 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 3.6215 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -2.6022 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.9495 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -2.2224 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -0.5902 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6368 -1.5017 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -0.9899 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 -0.2359 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -3.0465 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -3.4830 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -1.8301 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 2.9901 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 2.3700 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 -2.7931 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 1.3134 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 0.6337 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0054 2.3463 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 1.9209 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 0.2196 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 0.6107 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -3.6822 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9452 1.2528 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -3.9913 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 3.8566 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 3.1414 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 1.1720 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 5.0620 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 52 1 0 0 0 0 4 17 2 0 0 0 0 5 23 1 0 0 0 0 5 54 1 0 0 0 0 6 28 1 0 0 0 0 6 57 1 0 0 0 0 7 32 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 27 1 0 0 0 0 18 24 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 M END > 5481968 > 0.8 > 1 8 4 5 10 3 2 7 6 9 > 37 1 -0.36 10 0.14 11 -0.12 12 0.42 13 0.08 14 0.09 15 0.03 16 0.05 17 0.47 18 0.08 2 -0.16 21 -0.29 22 -0.18 23 0.08 24 -0.15 27 0.03 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.53 52 0.4 53 0.15 54 0.45 55 0.15 56 0.15 57 0.45 58 0.45 6 -0.53 7 -0.53 9 0.28 > 4.4 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 3 12 25 26 hydrophobe 3 9 19 20 hydrophobe 6 1 12 15 18 21 22 rings 6 13 14 15 18 23 24 rings 6 2 11 13 14 16 17 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 72 > 0053A5F000000001 > 100.8816 > 71.104 > 10050765 1 18339078314950127607 10162869 55 18271519790303660069 10439779 11 18195524788400431315 1100329 8 18412544292819528474 11405975 8 18410295826311674851 12107183 9 18411415072907968314 12166972 35 18271807856815188129 12403260 363 18342451530982923559 12422481 6 18115292466801479261 12633257 1 18341615884749718751 13140716 1 18410857680985365787 13383668 362 18339911735836353619 13540713 5 18270673298455230351 13583140 156 17604145910087777043 13965767 371 18115295808233483197 14020679 6 18041002829794231674 140371 6 18058461906148580754 14466204 15 18194401078763249379 14739800 52 18059007422872284072 14849402 71 18409738360863114104 14955137 171 18266747887277767818 15081414 286 18127137363997009247 15927050 60 18124596638092144750 17818456 19 18343300361958605825 17980427 23 18130492072709953846 1813 80 17749380439391488448 19301679 30 17974856378288364683 20600515 1 18127692634970489070 20642791 178 18263086664408351142 20642791 35 18412268367963625828 20691752 17 17604137242326750478 21033648 29 17700107951226590851 21133410 127 18041836332691920501 21133665 82 17980206602776341004 21304253 13 18340201891637956506 21781055 127 17130732495218758553 21859007 373 17824243931227326149 21987483 16 18117572928103147635 22311459 1 18339923693363031807 22393880 68 18199201756930899620 23366157 5 18188768474352893830 23558518 356 18191865832425375315 23559900 14 18273211989009287403 24771293 8 18200578273239263530 25147074 1 18271522100093985623 3117164 225 18410007741037605779 3178227 256 18264783077547807163 335352 9 18340486673249251855 3411729 13 18340483469820749384 350125 39 18410577270991648613 4409770 3 17465925078887889804 5104073 3 18339090367086978547 6371009 1 18270956831169493137 67856867 119 18411699898360102461 7808743 9 18125161786573495089 9896288 288 17616813675519386096 9981440 41 17903919203508873464 > 617.46 13.51 5.06 1.3 11.55 1.77 -0.09 0.95 -4.54 -7.38 0.25 -0.65 0.36 -1.74 > 1357.044 > 333.4 > 2 5 10 $$$$