56592003 -OEChem-04262400263D 45 48 0 0 0 0 0 0 0999 V2000 1.9560 0.8473 2.1384 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -3.5923 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8995 -3.2929 0.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 3.3722 -0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 2.8582 -0.3827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 1.4241 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 -2.6165 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 1.2133 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 2.4383 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 0.0421 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 1.5462 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 0.2139 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 4.8017 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 2.5493 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 0.6670 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -1.2359 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -0.9318 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 -2.3574 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 -2.2050 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 5.5203 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 0.3457 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 0.1367 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -0.5059 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -0.7147 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -1.0361 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 -3.6580 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 -3.9215 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -1.9082 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 5.1469 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 5.0145 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2668 3.4863 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 -1.3127 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7477 -0.8391 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 5.1752 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 6.5990 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 5.3452 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.3763 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 -0.7471 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -1.1205 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 -3.3053 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 -3.1422 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 -4.7143 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9699 -4.7742 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -4.2862 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 -3.2256 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 28 3 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 28 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 M END > 56592003 > 0.8 > 1 3 4 2 > 31 1 -0.19 11 0.23 12 0.31 13 0.26 14 0.16 15 0.05 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.07 26 0.28 27 0.28 28 0.48 3 -0.36 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 0.31 5 -0.71 6 -0.62 7 -0.56 9 -0.15 > 4 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 5 8 9 11 rings 6 10 12 16 17 18 19 rings 6 15 21 22 23 24 25 rings 6 6 8 9 10 12 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F868300000001 > 87.2722 > 45.801 > 10411042 1 18337956795778239999 10693767 8 17840570820165414207 1100329 8 18410579505012971937 11049842 53 17256277863983215092 11582403 64 16187972682416845576 12107183 9 18269294485863675707 12236239 1 17315087558445944340 12553582 1 18192723451452433375 12788726 201 18191892075017782940 13140716 1 18411705369864023233 138480 1 15599483001905504006 14363568 33 17759831498818201930 14790565 3 17114385840857797256 14866123 147 18338803321348124683 14955137 171 18262817241035832067 15042514 8 18336834095652992777 15230672 131 17471861299703110142 15420108 30 17983875380565681531 15927050 60 17476357202057015413 16752209 62 18260819372230735237 17492 89 18122907796490064463 20028762 73 18272092721481587287 20600515 1 18271814509641089913 20775438 99 17402596945386887199 21133410 32 15721952638028106722 21421861 104 17757830409420487249 21796203 349 17829934062281496466 23184049 29 18264768942467550597 23559900 14 18052257594261695367 266924 87 17688016527778782989 283562 15 17908981011562827765 34934 24 17114379802566263223 350125 39 17329153468681617433 3882209 13 17477166872492719766 4409770 3 18189894202118478421 5265222 85 18194695774472782270 56633871 153 18340780303410931363 59755656 215 18264766554629375055 602551 16 18266173938455998306 70251023 43 18119255210198344187 > 537.29 8.25 6.59 1.03 8.16 5.17 0.11 -9.78 -0.55 -5.03 0.19 0.73 0.14 0.11 > 1196.428 > 290.1 > 2 5 10 $$$$