6095481 -OEChem-04182420033D 51 54 0 0 0 0 0 0 0999 V2000 -4.7619 -3.8256 0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 4.4617 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2091 0.6804 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 1.0147 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 1.4614 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 -0.7961 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -0.3925 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 0.4217 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -2.1698 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 -3.2462 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 -1.2853 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 0.4858 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 1.8896 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -4.6443 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -1.6546 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 -1.7777 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -0.7317 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 1.7734 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 1.5399 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 3.1255 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -2.5066 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -2.6296 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 2.4000 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 3.9855 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -0.6850 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 1.8550 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -2.9942 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 3.6227 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 0.6217 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 -2.3543 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 -2.3356 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 2.4361 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -3.2012 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -3.2140 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -5.3988 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 -4.8082 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -4.8049 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -1.2821 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -1.5053 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6376 -1.7457 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 2.6929 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 0.6415 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 3.4289 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -2.7829 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -3.0064 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6393 2.1132 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 4.9357 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 -1.5815 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 2.8090 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9994 -3.9713 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 4.0518 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 50 1 0 0 0 0 2 28 1 0 0 0 0 2 51 1 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 25 2 0 0 0 0 17 40 1 0 0 0 0 18 26 2 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 28 2 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 M END > 6095481 > 0.8 > 1 > 41 1 -0.53 11 0.03 13 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.08 28 0.08 29 0.54 3 -0.57 32 0.4 38 0.15 39 0.15 4 -0.2 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.5 50 0.45 51 0.45 6 -0.14 7 0.07 8 0.1 9 0.14 > 4.4 > 9 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 acceptor 1 5 donor 5 4 5 6 7 8 rings 6 11 15 16 21 22 27 rings 6 12 17 18 25 26 29 rings 6 13 19 20 23 24 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 005D027900000001 > 139.0049 > 45.672 > 10050765 1 18410575042563206182 10411042 1 18122625221932835951 1100329 8 17977100154918082490 12107183 9 18046899382622165514 12236239 1 17630337564871640691 12788726 201 18263352749905395322 12930653 34 18410014316806719494 13140716 1 18341054128802714521 13692114 37 18197476473126670843 138480 1 16897928259172302879 13911987 19 18118960545050319046 14028597 1 17604137203830242931 14713325 29 18409166614916526891 14790565 3 18409733984570513964 14955137 171 17903643230333177131 15439362 3 17978791208186019108 15927050 60 18267303136565752583 17980427 23 17458638830200341628 1813 80 17983315994633476719 19301676 85 17406007158358025774 19427546 62 18122064191819499773 20642791 105 18410571808030930304 21033648 29 18271795853162811440 21236236 1 18410574015458945252 21641784 216 18042698375576932516 22182313 1 18059310785418533910 23419403 2 17345460677862277649 23558518 356 18259992565156432714 23559900 14 18199183993732217886 266924 87 18411412916987801519 2747138 104 18118973722637327722 283562 15 18335699489642154811 3380486 145 18264787591917209323 350125 39 18338803411294258048 4058900 60 17906739103027137985 4073 2 18410292489739257608 4258327 124 17676501548174102053 4409770 3 18410571795467294501 469060 322 18266755734203636649 5104073 3 18335692842055888216 5171179 24 17843669200380829329 5969126 39 18270111443654782823 59755656 520 18263640671517500652 6004065 56 17907570686189508703 9981440 41 18410288082269200266 > 569.24 11.38 6.15 0.88 17.19 0.1 -0.04 -4.94 0.45 -9.67 -0.39 -0.73 0.28 0.37 > 1252.378 > 307.2 > 2 5 10 $$$$