66491876 -OEChem-05092411323D 45 48 0 0 0 0 0 0 0999 V2000 6.3802 -1.1008 0.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -1.3854 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 2.4288 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 1.8123 -0.4895 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 3.1856 0.3422 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 0.1402 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 0.8484 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 0.5538 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 2.1716 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 -0.7797 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 1.3972 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.2156 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3924 1.5858 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 1.0804 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 2.8706 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 -1.2656 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 -1.5762 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 0.1255 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 1.3026 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 -0.3849 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 -2.5481 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 -2.8585 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -0.6071 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 0.5700 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 -3.3445 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2929 -1.3500 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0115 -2.6566 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 3.3882 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4559 1.4136 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 2.7560 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 3.7113 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 -0.6582 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -1.2130 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -0.0541 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 2.0478 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 -2.9267 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7776 -3.4788 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -1.3461 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1940 0.7929 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 -4.3430 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -1.4447 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0191 -0.5313 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5455 -2.6194 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2966 -3.4834 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7289 -2.8745 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 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 > 66491876 > 0.8 > 1 11 16 18 9 8 14 5 2 17 12 4 3 6 13 15 7 10 > 37 1 -0.36 11 0.55 12 0.69 13 -0.15 14 0.1 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 28 0.4 29 0.15 3 -0.55 30 0.4 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 -0.55 40 0.15 5 -0.62 6 -0.66 7 0.09 9 0.41 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 3 3 5 9 cation 6 10 16 17 21 22 25 rings 6 14 18 19 20 23 24 rings 6 3 6 7 9 11 12 rings 6 5 7 8 9 13 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 03F695E400000001 > 105.84 > 50.905 > 10319926 262 18272640222057551120 10411042 1 18268146638573476191 10595046 47 18336271244975034164 11545043 162 18059851762145208360 117089 54 18409459080942304410 11963148 33 18262795143810071146 12166972 35 17823133604834267471 12236239 1 18333454223243860020 12422481 6 17274274945079239743 12596602 18 18201717367016679360 12760667 363 18337107964490834451 13009979 54 18334303097343606653 13073987 5 18340487863292854440 13140716 1 16613356581942610305 13540713 5 18264225745291036421 13782708 43 17988924475067507766 14211702 104 18412269424051281830 14420673 8 18339926987802959610 14844126 61 18342175579555571979 14866123 147 18411425021091248025 14931854 50 17822281431625624643 15042514 8 18411702097531291405 15131766 46 16228900031845845333 15183329 4 17821726118535213474 15250474 111 18187634770063505962 15361156 5 17895771607878483788 1577012 14 18260555520043183420 17492 89 18337673143110315217 17857418 61 18334008419288586256 18927931 339 18342461456594231751 19319366 153 17544483410391840645 21130935 74 18342455920872205354 21267235 1 18334862718290535522 21682296 61 18410857697912261263 2303208 19 17704076183808170686 23522609 53 18050603821147104617 23559900 14 17985844639633789780 25025965 108 18129644349272384318 3004659 81 17894905265656276690 3383291 50 18261107521714206226 397830 11 17916850405840637232 4015057 19 17313958539913192996 465052 167 18341054128881608614 5104073 3 18272937154057655480 559249 180 18410572851285483317 5937810 71 10953752049978062750 6431902 208 18335983155099672155 6691757 9 18200599073645234433 7970288 3 18195525029008971927 > 523.98 18.15 3.68 1.02 31.77 0.44 -0.02 16.01 -0.08 -4.77 -0.13 -0.43 0.39 -1 > 1160.247 > 278 > 2 5 10 $$$$