54642464 -OEChem-04192402423D 62 65 0 1 0 0 0 0 0999 V2000 8.0754 0.5848 0.5149 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 0.8175 -0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -1.5236 -2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6815 -1.3262 1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9932 -0.2868 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.0146 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 2.0219 -0.4607 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 0.2578 -0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 2.5945 0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 1.6916 0.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -0.5614 0.5387 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0453 1.4917 0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6201 0.2026 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -0.5310 -0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0615 1.5869 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 2.8756 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 -1.1967 -1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 2.7884 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -0.4476 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 0.7400 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 0.5502 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 0.1197 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 -0.6504 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6999 0.9147 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -0.8118 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4620 -0.5927 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -1.8836 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0854 0.7781 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8116 -0.9484 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6412 -0.1535 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2107 -1.7683 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 -3.0592 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5883 -3.0017 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4948 -1.2582 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -1.6045 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 0.9184 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1462 -0.3662 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 0.2997 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -1.0508 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 2.2137 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 2.0607 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 3.4335 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 3.4400 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -0.5307 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -2.1273 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 0.7681 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 3.7801 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 2.2760 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -1.9487 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 0.1160 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 0.9560 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 1.6443 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 -1.4615 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 -1.9651 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7267 1.3999 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1779 -1.6907 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2781 -1.7232 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 -4.0199 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1711 -3.9170 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5875 -1.2292 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2286 -1.0112 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1851 -2.2714 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54642464 > 1.2 > 1 17 36 15 32 38 31 28 18 27 33 7 40 30 24 39 11 8 21 16 34 35 20 12 2 6 25 37 10 13 14 41 26 5 19 22 4 23 29 9 3 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 30 rings 6 23 26 27 31 32 33 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341C72000000001 > 83.4629 > 55.877 > 10580692 12 18334294279611821273 11374522 155 11671192255919323010 11374522 175 18263924354255646619 11408170 108 17489316231044469278 11456790 92 17917717907350508361 11719270 70 17917997182945552887 12144600 37 18115875260242150379 12592606 108 18408323267743514090 12838862 33 14764346012657791501 13008946 282 17274249673724591384 13811026 1 18408322168163177987 14202775 3 18187932828969717331 14216079 64 18408603639636257682 15183329 4 17967812734437000489 15289351 153 18335411341051150593 15475509 8 16153710916299407614 15510794 2 18040436615622875819 15840311 113 17386009515611772677 19301679 30 18270120098662594060 19315958 150 18340202007750293096 19841028 212 18336262358835522026 21133410 58 18333732433703067218 21781055 127 15864353485817965989 21792934 111 18273207595532057104 21792938 169 18130782344418516943 249057 3 18335139808127093079 3103668 31 17604701162743224709 4149490 64 18411986901403380467 474113 269 18338237068522537658 59682541 35 12175617399694313117 6081469 158 18041278777749067414 9663363 56 18335137593210715568 > 644.05 31.99 2.77 1.29 45.86 0.45 0.27 -16.23 -3.14 -6.75 0.09 0.61 -0.09 1.11 > 1373.571 > 357.2 > 2 5 10 $$$$