5281708 -OEChem-09032120383D 29 31 0 0 0 0 0 0 0999 V2000 1.3932 1.8482 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.9767 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 0.3319 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -0.2120 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.5382 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 0.3524 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.7889 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 -0.8260 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 0.2056 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 1.5675 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -1.5780 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 1.0839 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 0.1514 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 0.1189 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.0475 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -1.2804 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 0.0114 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -0.0214 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -0.0750 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 2.4940 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -2.6183 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 2.1178 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.2162 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.1580 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -2.0945 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -0.0295 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.0886 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -0.5021 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 -0.2312 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 M END > 5281708 > 0.6 > 1 2 > 29 1 -0.16 10 -0.07 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 4 -0.53 5 0.09 6 -0.01 7 0.08 8 0.47 9 0.03 > 1 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 1 5 6 7 8 10 rings 6 5 7 11 12 15 16 rings 6 9 13 14 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 005097AC00000001 > 57.5514 > 35.55 > 10 15 17968370256633239680 11287383 113 17022626398614723756 11471102 20 18409729564964653404 11796584 16 16370724812013326466 12107183 9 17053603811471863155 12236239 1 17775567537720803681 12403259 415 18334283284374510229 13140716 1 18194681690836778864 13760787 5 18412263939040051324 13862211 1 18410852136419917954 14386348 63 17894633656034627371 14573314 32 16877939408499587267 15196674 1 18338797797719066156 15788980 27 17167865274551991211 15848702 151 17917437462422305663 1813 80 18270977755722749436 19489759 90 16153425039091981463 200 152 18343861109147672457 20279233 1 17749113283366231387 20645477 70 18335699395316417398 21033648 29 18114727300634338365 21267235 1 18411705349016563998 21641784 216 18042423369285531164 23175994 123 18114186337061532429 23402539 116 17489867137334273476 23536379 177 15913334580866259950 23557571 272 16877938313288254229 23559900 14 16877941590638528986 26918003 58 18259706704854394289 2871803 45 18187928335610082826 33824 294 18335419041632080810 34797466 226 16153721911431886366 34934 24 18410568531287011122 3545911 37 18410856581178176426 4340502 62 16660361480938398138 5104073 3 18266171739232465232 542803 24 17418375791895160137 602551 16 16298395707080156266 69090 78 18413668028300165654 7495541 125 17168435951130641493 77492 1 17703791431576247221 > 367.53 11.5 1.43 0.92 2.35 0.08 0.01 0.64 0.19 -1.32 -0.02 1.1 -0.01 0.03 > 821.631 > 194.2 > 2 5 10 $$$$