16016685 -OEChem-05032417023D 46 48 0 0 0 0 0 0 0999 V2000 -3.1017 -0.5703 -1.9602 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 -1.4792 1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.0966 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -1.5412 0.9514 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -0.8720 0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 -0.7622 0.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 -1.0911 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -0.6336 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 0.9152 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -1.1761 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 -0.7896 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 0.3468 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1728 -0.5048 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -0.9776 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 0.6202 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 1.2093 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -0.2536 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -0.3254 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 -2.6692 1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 1.3156 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 -0.5343 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 1.8683 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1632 2.6101 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 2.5580 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 2.8335 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 1.6351 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 1.0575 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -1.5234 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 -1.2357 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -0.6781 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2795 0.4792 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 1.1152 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 0.0976 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.0113 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -3.1918 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 -2.2887 2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -3.3929 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -1.2217 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -1.1203 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 1.1135 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 2.1073 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 3.3668 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1652 2.8003 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1867 2.7331 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 3.3074 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 3.7999 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 16016685 > 0.8 > 7 40 43 5 11 42 23 14 35 44 47 31 4 8 33 39 36 15 6 45 26 17 38 28 30 48 25 20 18 46 32 37 3 10 22 9 12 29 13 16 1 27 24 21 41 19 2 34 > 31 1 -0.2 10 -0.15 11 0.12 12 0.09 13 0.3 14 0.54 15 0.1 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 0.69 22 -0.15 24 -0.15 25 -0.15 28 0.15 3 -0.57 33 0.15 34 0.15 38 0.37 39 0.37 4 -0.48 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.55 6 -0.73 7 0.12 8 0.1 > 6.4 > 8 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 donor 1 6 donor 6 12 15 20 22 24 25 rings 6 7 8 10 11 17 18 rings 7 1 4 7 8 12 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00F4652D00000007 > 83.7244 > 40.66 > 10076449 9 15338824409999596173 10319926 262 18113904883622454862 105312 117 17560804294948356359 10554248 39 16200156461580815748 11112241 14 18411978035751903638 11393246 34 8070024458908483889 12422481 6 16878219754253612874 12895837 130 17632296740363814449 13583140 156 18130791152905602155 13690498 29 15768063921738499596 13782708 43 8214147361315133068 14068700 675 17969786478901665055 14211702 104 12613030553460135272 14251764 30 11819285455261736652 14739800 52 18266171747595513832 14950920 106 15285656386096896181 15183329 4 16558749031858172192 15209294 21 17968670319684672511 15326921 28 17024848395492743621 15352257 5 11241970352818137920 18643901 69 9871744707207947465 18927931 339 13334739003083318151 19377110 9 16008749135078694612 20281389 69 18131349705017630092 20398071 356 12107779671666398792 20775438 99 11234014265125950605 21033648 29 18412267224515770994 21307412 95 10375001023660155641 21756936 100 18336264557346405047 23559900 14 18119270384223271566 23569914 2 17838007686530196344 25122255 55 11025796479560965344 2838139 119 17917429757567701848 2916195 48 18341894095545782314 312425 54 17967245395944628010 328310 630 17060341859682775760 3610482 184 13757813532631516378 392239 28 17095524006841508892 445580 182 17676205766850841796 484985 159 13623535684201533793 5104073 3 17894903023931444098 5364581 5 18116997895689238352 7226269 152 18337675213353260108 999808 66 12973878192311329768 > 491.66 16.67 2.56 2.07 34.65 1.85 -0.03 13.27 4.96 -1.39 1.16 -1.3 -0.49 2.59 > 1033.557 > 276.9 > 2 5 10 $$$$