54680638 -OEChem-05042402153D 43 45 0 0 0 0 0 0 0999 V2000 -0.4538 -2.5167 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 2.1162 0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 0.6288 1.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 0.6853 0.4297 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 -0.2062 -0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 -0.4590 -1.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 0.6264 0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 1.7690 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 2.8753 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -0.6422 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -1.6881 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 0.9817 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 2.3019 -1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 4.0278 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -0.1505 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -1.4045 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -0.9293 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -2.9958 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -2.2303 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -3.2642 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 0.1397 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -0.0692 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 0.4640 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 -0.2966 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3186 0.2365 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 1.4787 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 2.2090 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 3.3180 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.5639 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 3.0953 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 1.8222 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 4.8207 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 4.4654 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 3.6866 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 -0.1912 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -3.8386 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -2.4327 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -4.2781 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -3.2207 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -0.6002 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 0.7977 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1012 -0.6096 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3931 0.3667 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 39 1 0 0 0 0 2 12 2 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 40 1 0 0 0 0 6 22 2 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 54680638 > 0.8 > 1 10 2 9 7 3 6 4 8 5 > 31 1 -0.53 10 0.12 11 0.03 12 0.62 15 0.03 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.62 22 0.43 23 0.16 24 0.16 25 0.16 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.48 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.55 6 -0.62 7 -0.62 8 0.3 > 5 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 acceptor 3 9 13 14 hydrophobe 6 10 11 17 18 19 20 rings 6 4 10 11 12 15 16 rings 6 6 7 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 03425C3E00000001 > 88.3802 > 45.696 > 10411042 1 18050288064337289490 10693767 8 18059303072037429510 10930396 42 18042942335216936746 11578080 2 17532395207830647182 11796584 16 14261360158681023453 12166972 35 18342456985258982810 12236239 1 17703506606530437659 12293681 160 17844258538782207072 12616971 3 18202289070139621883 12730499 353 18337117889896284257 13140716 1 18337963406286290354 13540713 4 18043830868506435458 13836976 161 18413106169268353302 14068700 675 18130224831808418546 14170010 4 18410853253132130754 14790565 3 17258522443440222440 15842332 3 17845675658645400337 167882 2 18337112358242202804 17492 54 18261976076212951710 17818456 19 17557994944061214049 17844677 252 18336831901468173021 1813 80 18055364547813044214 20554085 129 17844797291343479056 20612939 158 18411980261061518301 20645477 70 18335422374009374267 21033648 29 17167856457538066365 21033650 10 15768957717302043067 21267235 1 18130511821096408227 21304303 282 17479440692755647620 21709351 56 18339078160494432637 221357 26 18337382730855015181 22149856 69 18270129019536996075 23522609 53 17845674637440410801 23557571 272 14333134022625837307 23559900 14 18409730668624036522 24771293 8 18272649009876954952 25147074 1 17988376870531075617 266924 1 18060148617247098137 3004659 81 18131064901241142815 46194498 28 18259981561360394133 474 4 18409447028740767112 5281201 14 18261670377098406749 6025842 7 18411418444689410428 6327066 14 17973722777415326940 633830 44 18187358818899592409 7164475 11 18271526381775907817 7471813 234 18200592497390375304 > 476.96 12.01 3.78 1.25 20.62 1.14 0.24 0.98 3.68 -8.37 0.84 0.79 0.49 -0.73 > 1031.788 > 259 > 2 5 10 $$$$