53316412 -OEChem-04192419223D 45 48 0 0 0 0 0 0 0999 V2000 -7.7073 0.8055 0.6716 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4269 -1.3502 0.6311 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5901 -0.2344 -1.2280 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8847 -1.4043 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 1.3744 0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 0.4850 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 1.6790 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -1.7782 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 0.2373 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -0.4800 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 1.5395 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -0.5786 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 0.3166 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -0.0972 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 2.7541 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -2.0189 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 -2.5085 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -0.8166 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 1.2837 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -1.0071 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 1.3374 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5584 -0.0152 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 -0.9825 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 1.1177 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 -0.5459 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 1.8348 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 0.9246 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0391 -0.1925 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 -1.6795 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 2.5687 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 3.6106 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 2.9027 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 2.9940 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -2.7611 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -3.5837 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 -1.5748 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1947 2.1706 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -2.0831 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 1.8611 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 -1.8692 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 1.8754 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 2.8736 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 -2.1915 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6892 -0.7652 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 -2.3443 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 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 23 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 53316412 > 0.8 > 1 > 37 1 -0.34 10 0.49 11 -0.04 13 0.1 15 0.14 16 -0.15 17 0.02 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.09 26 -0.14 27 0.54 28 1.16 29 0.28 3 -0.34 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.15 7 -0.5 8 -0.62 9 0.01 > 3.4 > 8 1 4 acceptor 1 5 acceptor 1 7 donor 3 6 8 10 cation 5 6 7 9 10 11 rings 6 13 18 19 22 23 24 rings 6 14 20 21 25 26 27 rings 6 8 9 10 12 16 17 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 032D8B3C00000001 > 164.6174 > 40.708 > 10 15 18261105318896415232 10050765 1 18050849918408541512 10299344 5 17989204854595027015 10835480 77 18262791870886015205 11135926 11 18340477894700297255 11315181 36 18342459253808856153 11578080 2 16445014315987520599 11646440 116 18202566185023264696 11719270 70 18411415098984129482 11963148 33 18261104188830354523 12107698 1 15985385586071019912 12166972 35 18333734623809080572 12236239 1 17775849017240466445 12516196 113 18413669106141823665 12838862 33 18339061770366565481 13402501 40 18334012800455986401 13533116 47 17775566417277801394 13685833 64 18409449184777582241 14170010 4 18409727391284472897 14251764 18 18342739628372021177 14790565 3 18410858754864541136 14849402 71 18271809085277088065 14933364 13 18408886234850495640 14955137 171 18409451418477256148 15131766 46 14403461110817752034 15183329 4 15791732988016150372 15196674 1 18410009957773148744 15419008 47 17531237366421336925 15461852 350 16558740210459920893 15849732 13 18408040723551932278 15927050 60 18260263070582000619 18608769 82 18335985363551554483 18681886 176 18340760537733512713 19611394 137 18041855029316237139 20028762 73 18202001027731369030 21267235 1 18411985732923628548 21521721 280 18272369806125781352 21781051 124 18042143070638949522 21792934 111 18340475708698768720 22224240 67 18341326772978128146 23559900 14 18335979891647213769 23569917 315 18342183245477291718 3004659 81 18113900451369394040 3178227 256 18409739486381299145 335352 9 18410857672764469286 34797466 226 16415202304026122416 350125 39 18410011074233004861 3545911 37 18408040706519775091 4073 2 17968382341547565346 4093350 32 17274830124967427655 4325135 7 18342173358720038727 5104073 3 18189338974911537249 5758199 1 18343866623627172459 59755656 215 18261392230478750447 6138700 20 18336548227278328642 > 548.3 21.25 2.27 0.75 13.02 0.13 0.08 -2.3 0.26 -2.21 0.09 0.24 -0.07 1.01 > 1218.418 > 295.1 > 2 5 10 $$$$