49789486 -OEChem-05221318333D 48 50 0 0 0 0 0 0 0999 V2000 -6.9949 1.1213 2.2391 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -1.4834 -1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.9457 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 -0.4615 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 2.5654 -0.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 2.5146 -0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.4547 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 2.2424 -0.8363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 0.3754 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 1.0345 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 1.5264 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 0.5392 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 -0.8606 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.2110 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 0.9883 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 1.5734 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -0.9853 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -1.4835 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8723 0.3652 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 1.1812 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 -0.8708 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 -1.2112 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 -0.2411 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 0.9553 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -2.7704 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -2.9821 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -2.9254 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 0.5728 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -0.4018 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 1.9511 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 3.3980 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -0.3053 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 -2.4420 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 2.1331 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1190 -1.3671 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 -2.1427 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 1.7506 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -3.5340 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -2.8582 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -2.8999 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 -2.2190 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 -3.9676 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 -2.4540 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -3.5701 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -3.5401 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9532 0.7435 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 1.4923 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1004 0.2292 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 49789486 > 1 > 1 39 44 27 14 23 29 19 16 42 35 9 7 41 15 24 12 30 34 4 43 17 38 13 26 10 5 33 22 37 32 31 2 11 20 6 40 25 21 3 36 28 8 18 > 36 1 -0.18 10 0.23 11 -0.24 12 -0.15 13 0.08 14 0.12 15 -0.15 16 0.71 17 0.08 18 -0.15 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.05 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 10 11 12 rings 6 14 17 20 22 23 24 rings 6 9 13 15 18 19 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7BA2E00000001 > 97.8924 > 50.749 > 10299344 5 18409164402876396928 11135926 11 18341341049929877374 11524674 6 17095525075808194783 12107183 9 18336256912806317593 12422481 6 18265326391195405419 12553582 1 18341348711591857311 12596602 18 17749108859328455393 12633257 1 18040153994290888173 14394314 77 18408602569883965809 14617045 38 18410572894372553106 14765038 42 18261386771453959291 14840074 17 18413107251520977663 14849402 71 18264206925103197616 15297060 5 17749105586685422298 15461852 350 16805329886243983725 15537594 2 18342741818668250610 15927050 60 17763175844424531092 16110190 28 18410009918807291287 17492 89 17985274225254320802 17780758 139 18187082854334572889 1813 80 17703498965799371357 20554085 129 16805598231615933721 21033648 29 14129345147302196251 21267235 1 18272928354413034952 21403212 168 18335696183661678785 21521721 280 18409729522558787184 21623969 137 17988634212054667595 21796203 349 18054758785483315209 23516275 137 18117251822603697418 23522609 53 18196623298906273228 23559900 14 18271255936328006045 351380 3 18272092686098092000 4325135 7 18343866615369521100 463206 1 18341894026515199154 5104073 3 18189608355339723377 5758199 1 18409729539638091624 6691757 9 17676200261768294315 7064713 232 18041000648446268355 7226269 152 17095517410029939017 9953998 17 18113907039701500912 999808 66 17846773005910118443 > 539.68 18.94 2.91 1.29 12.62 1.55 -0.24 -0.77 -8.07 -1.09 1.07 -1.64 0.06 -2.29 > 1153.566 > 301.7 > 2 5 10 $$$$