214346 -OEChem-04242419103D 48 51 0 0 0 0 0 0 0999 V2000 -3.1589 -2.5207 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 2.2075 0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 0.6267 1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 0.2517 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 0.3876 -0.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -0.2076 0.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 1.2850 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 2.6840 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 3.7260 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 3.5276 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 2.1591 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 1.0279 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.2022 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -1.0877 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -1.1515 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5835 -1.1557 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.2057 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6785 0.0640 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 0.7428 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -2.4061 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 1.0122 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 0.5836 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -3.2370 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 -2.8204 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -4.6956 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 2.9482 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 2.7329 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 4.7319 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 3.6432 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 4.3122 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 3.6120 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 2.1636 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 1.9684 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -1.5817 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 -1.6676 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -1.0209 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 -2.0853 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 0.5063 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 -0.1789 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 1.8123 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 0.2091 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 0.5450 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -2.3830 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 -2.5001 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -3.9076 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -4.9836 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -5.1890 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -5.0758 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 42 1 0 0 0 0 6 12 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 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 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 214346 > 0.8 > 1 11 6 10 5 9 4 7 12 3 8 2 > 22 1 -0.28 11 0.14 12 0.17 13 0.12 15 0.3 17 0.4 18 0.06 19 0.36 2 -0.57 20 -0.18 21 0.57 22 0.57 23 -0.04 24 0.18 25 0.18 3 -0.57 4 -0.66 42 0.37 5 -0.55 6 -0.57 7 -0.14 8 0.14 > 5.6 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 14 17 20 23 rings 5 4 15 16 18 21 rings 6 6 7 12 13 14 17 rings 6 7 8 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0003454A00000001 > 64.845 > 35.666 > 10319926 262 18341317947796144978 10411042 1 17978230792073814007 1100329 8 18193000542063613081 11014199 57 18120377819801522074 11036077 51 18409448051280684555 11049842 53 18048066019824273750 11370993 70 18267866090528992844 11405975 8 18410007724559213504 11720765 8 16765882930859862423 12107183 9 18191579749665460298 12173636 292 18410290281139754173 12422481 6 17899681372527114378 12553582 1 17905904916902900774 12788726 201 18045238264680007054 13004483 165 18124029298038815503 13140716 1 18122915493123472435 13583140 156 17917139607126032624 138480 1 16896802359592930167 14178342 30 18335697274034700206 14251751 93 18334853896728513338 14420673 8 18264772048346642674 14790565 3 18122908624880032977 14844126 61 18335139847103494331 14866123 147 18409729534642108251 15042514 8 18336552724056508971 15230672 131 18119815712648816758 15326921 28 17902487326180865768 15842332 3 17823435944593550532 15927050 60 18196652900405835599 16110190 28 18045484328411596266 17818456 19 18335143068455696372 17913733 40 18053685585468681961 20554085 129 17982988095556295529 20600515 1 18127148578599444861 21033648 29 18267850697636184416 21065198 57 18411418415067737812 21065199 12 18342173414760179216 21650355 55 18265898141093613591 21796203 349 17035600854924459170 22224240 67 18270407079951668921 23558518 356 18261679293371287588 23559900 14 18201158742322028414 255183 313 18272106993625997307 283562 15 18340763759486706325 3091708 16 9127661182129725359 3298306 158 18200033911303153070 4073 2 18410291420387340170 4214541 1 18411136922800524624 508706 21 18341057345654189278 5104073 3 18410846686443880816 5265222 85 18341062904122247854 532947 4 17835805196597063558 5364581 5 18126548241172516728 5385378 56 17834685889982153729 5924683 9 18341607178492482654 6004065 56 17330542662620694014 6371380 46 18052257298373351310 7399639 24 17624679547097240384 79837 15 18337118869228001107 9709674 26 18343305851486278286 9862522 239 18335979753601131165 9981440 41 18263932025599279417 > 481.94 10.48 4.98 0.88 16.54 3.15 0.01 -4.4 -2.49 -6.76 -0.19 0.33 -0.16 0.55 > 1046.525 > 264.6 > 2 5 10 $$$$