11841245 -OEChem-05092412073D 40 42 0 0 0 0 0 0 0999 V2000 0.2974 2.2625 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -1.3391 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 0.5152 0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 1.1399 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 0.3923 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 0.0253 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 0.9454 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 0.4278 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 1.1825 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 0.4786 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 2.3090 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -2.3101 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 -1.9417 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 0.6581 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -0.4682 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 1.8469 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 2.7621 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -3.5369 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -3.3038 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -0.0078 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -1.1341 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4404 -0.9039 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 2.1383 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 1.3279 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.2149 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -0.5828 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -0.3896 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 -0.1987 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 3.0504 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 -2.0735 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1244 -1.4217 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 1.3523 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 -0.6579 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8783 2.2005 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 3.8273 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 -4.4943 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -4.0489 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 0.1709 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 -1.8323 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 -1.4226 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 11841245 > 0.8 > 2 25 17 31 15 32 14 22 27 29 11 6 18 26 3 28 13 24 16 12 20 1 21 9 23 30 19 10 33 7 5 8 4 34 > 36 1 -0.57 10 -0.15 11 -0.15 12 -0.3 13 -0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 27 0.37 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 5 0.06 6 -0.02 7 0.12 8 -0.14 9 0.57 > 6 > 6 1 1 acceptor 1 2 cation 1 3 donor 5 2 12 13 18 19 rings 6 6 7 10 11 16 17 rings 6 8 14 15 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00B4AEDD00000002 > 75.136 > 30.446 > 10319926 262 18270665546582184264 10411042 1 18050567641149503747 105312 117 18042394743333193205 11045977 3 18060132137926899576 11405975 8 18412265060153441008 11524674 6 17774997956042810326 11545043 162 18272929440744082970 11720765 8 16264574906537888199 11796584 16 18412544280741462330 11809386 21 18187079593958763619 12236239 1 17676492731006779324 12523318 42 18342167908174223858 12616971 3 17458064863629542228 12643181 29 18338800005865415814 13167823 11 18334012826394523848 13583140 156 17632007645945821640 13911852 28 17760373588707096291 14251751 18 18412825824284532682 14420673 8 18339083683875480014 14844126 61 18338794628096882523 14866123 147 18338804520013323987 15042514 8 18337397153592513379 15250474 111 18333728048625366498 15348495 7 18272926146668028600 15484559 13 14285497453903681318 15537594 2 17749388131503777738 16719943 64 18410012113372627315 17492 89 18192435396527530054 17780758 139 18410003360429166512 17844677 252 18411142476182689024 19141452 34 18408886213613185564 19489759 90 18131065996204823065 19958102 18 18336540495714522341 20554085 129 17985524681987866889 21065198 57 18341893021846617624 21133410 58 17117739892474090223 21315763 178 17603578604984620976 23559900 14 18343014523627997016 3383291 50 18411135866465858659 338550 245 18261116253619594838 351380 3 17530964662099614008 3882209 13 17048202349269659766 397830 11 18058717139882396448 4015057 19 17559936844694054905 4073 2 18413670210781550346 4214541 1 18411138030517049536 44062 13 18410577305272148650 5104073 3 18342180028466867104 5364581 5 18056179496741658128 5385378 56 18051421665320713785 559249 180 18333729096074764115 58260988 114 16733284420961273721 5924683 9 18059285577960204271 59755656 215 18269840814003406910 602551 16 18411135836236855424 67856867 119 18190181368391437140 7970288 3 17977947117900027963 > 436.92 14.79 3.48 0.9 21.81 2.35 -0.05 1.58 -1.69 -6.5 0.05 1.12 0.04 0.48 > 947.624 > 237.9 > 2 5 10 $$$$