59631070 -OEChem-03282408583D 28 29 0 0 0 0 0 0 0999 V2000 1.8650 2.4880 0.0399 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 2.1045 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -2.4407 0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -1.9975 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 0.2000 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.1473 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 0.7362 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 0.2888 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -1.0904 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -1.6204 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 0.9990 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 0.9678 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 1.1573 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -1.5920 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 0.6595 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -0.7130 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 -0.6984 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 2.0133 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 0.4800 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 1.1020 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 1.9920 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 1.0419 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.4410 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -2.9900 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -2.6630 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 1.3486 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 -1.0961 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 2.3440 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 28 1 0 0 0 0 3 10 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 59631070 > 0.6 > 1 > 19 1 -0.19 10 0.62 13 0.19 14 -0.15 15 -0.15 16 -0.15 2 -0.53 24 0.37 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.57 4 -0.55 5 0.14 6 -0.12 7 0.05 8 0.03 9 0.12 > 1 > 6 1 2 donor 1 3 acceptor 1 4 donor 3 5 11 12 hydrophobe 6 4 6 7 8 9 10 rings 6 8 9 13 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 038DE5DE00000001 > 41.1404 > 30.471 > 10608611 8 18337386149074028076 10967382 1 18338516339774505646 11132069 177 18410284809736228810 11471102 20 18338230475156524389 11543360 7 15841538708744195528 12251169 10 18412270535919738571 12382932 28 18411980290788614546 12491281 212 18339934782604054291 12730499 353 17826219711094525981 12932764 1 17821722840694041794 13140716 1 18410575123497243530 13221675 6 18410013204367705794 13380535 21 18337684099608563710 13380535 76 18412822464992781702 13583140 156 16950275200538744145 13897977 150 18411416241149543916 14144814 61 18412264999743882192 14911166 2 18338515244557871518 15196674 1 18410855468839623566 15279308 100 18335133168102060700 15309172 13 18338521828906207955 15442244 35 18412265008545034154 15775835 57 18335991925596470030 16945 1 18338516339716476878 17844478 74 17822020774249317685 18186145 218 18342179925234261301 18219364 16 18334861584814801689 193761 8 18194683906417300622 20510252 161 17982453998791598793 21267235 1 18410865385856163782 21501502 16 18338237192707012174 23184049 59 18337964397933072993 2334 1 18194401319128521302 23402539 116 18127680552874018758 23463225 33 18408887356016171530 23493267 7 17241326863482241441 23559900 14 18343026614793943244 25 1 18190733142427640093 2748010 2 18339081621837172494 335352 9 18338516309720323494 34934 24 18336817637575684938 5104073 3 18410572929291182242 528886 8 18411695487096308810 53812653 166 18413668028531910656 63268167 104 18411419496755801457 69090 78 18411132541828355215 7364860 26 18343301509279440928 74978 22 18411982485321710722 7832392 63 18413109463502877450 8809292 202 18334299768653963146 > 305.28 5.79 2.32 0.81 0.07 0.28 0.01 -0.84 0.02 -0.12 0.01 0.71 -0.17 0.03 > 660.599 > 167.9 > 2 5 10 $$$$