54680761 -OEChem-04252403533D 39 42 0 0 0 0 0 0 0999 V2000 -2.3440 -2.6475 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 2.0133 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 0.4364 -0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.8893 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -1.0002 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 1.2040 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -1.9654 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 0.3238 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -0.2939 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 0.8318 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 0.1129 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -1.5854 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 0.7055 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -2.2851 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 -3.2338 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 2.5903 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 0.8494 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -3.3896 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 1.1420 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 3.0837 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 2.2272 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0031 1.7699 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 0.8604 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8509 -0.7072 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -0.0367 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 1.5682 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -2.4280 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 -4.1172 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 3.2782 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 0.1916 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -4.3855 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 1.8673 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9312 0.2786 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 4.1533 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 2.6306 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -2.3250 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 2.6581 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0270 2.0726 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0453 1.0614 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 36 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 54680761 > 0.6 > 2 4 6 8 1 7 5 3 > 25 1 -0.53 10 0.56 11 0.14 12 0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 34 0.15 35 0.15 36 0.45 4 -0.15 6 -0.15 7 0.03 9 -0.12 > 3 > 7 1 1 donor 1 2 acceptor 1 22 hydrophobe 5 3 4 5 6 8 rings 6 3 4 7 9 10 12 rings 6 4 5 7 14 15 18 rings 6 6 8 16 17 20 21 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03425CB900000002 > 50.1785 > 35.832 > 10319926 262 17477178993391434256 10382601 240 18114174233394844770 10411042 1 17689996735077172263 10493431 412 18338799030322133985 10967382 1 18337381665460493486 1100329 8 18410006611820162722 12107183 9 17765439738892242617 12173636 292 17834388300213600486 12390115 104 18195822983410869164 12403260 363 18049988189588177286 12553582 1 18122332485346354910 12633257 1 18263065708745760864 12644460 14 18334011653325120451 12788726 201 17618505823054761414 13140716 1 18335699463840663539 13540713 5 18341596144969717975 13583140 156 16372103642307203692 13785724 45 17550678708022819471 138480 1 18121775024371446862 13878862 14 18193537997113180781 14178342 30 18194951053520184179 14739800 52 17489008405942036585 14790565 3 18264214792733937540 15081414 286 18124594189206717230 15196674 1 18265608969620105876 15475509 35 16733548187423852083 15475509 8 17484546454749626422 15475509 84 17840027343092117801 16945 1 18336814308670328910 18785283 64 18334296435426674603 19591789 44 18192427696068042702 19784866 9 18413388743545792721 20157964 124 18410571744196998077 20510252 161 17981044437811889650 20739085 24 18260275113680139365 21041028 32 17978506434230839165 21197605 99 18264219165817597835 21421861 104 18188482476406219528 2334 1 18120365725205180718 23558518 356 18045782557395916034 23559900 14 18198059386811439492 238 59 17541043871868627294 23845131 108 18333732446761724267 25147074 1 18201140110506251727 2748010 2 18191022502869743862 283562 15 17906163311073677799 3091708 16 9619969699583872434 31174 14 18190741929867586399 335352 9 18410571791124737852 350125 39 18265616476843339036 474 4 18411417319524042857 5104073 3 18190731119672487800 58807428 26 18335689585768830130 6034566 193 17900277582185477885 633830 44 18271524303306720228 7364860 26 18338510851080718502 8272917 22 18340491071263698301 84936 182 18200586007499612488 9709674 26 17980201117447910702 > 436.03 8.87 4.03 0.81 12.76 1.68 0.08 -7.31 2.69 -3.13 0.28 0.61 -0.13 -0.96 > 977.031 > 233 > 2 5 10 $$$$