53308671 -OEChem-04262401443D 52 55 0 1 0 0 0 0 0999 V2000 4.6408 1.3406 1.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 -0.5165 0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -0.7633 -1.3743 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.2216 0.6727 0.9802 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2763 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 -0.9514 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 -0.0382 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -1.1789 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 1.1012 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 -0.6532 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 1.5378 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 -0.1627 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 -1.0633 -2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -2.5682 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 2.0310 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 -1.5468 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 2.9081 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 0.6543 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -1.0954 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -3.4402 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 3.3956 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 -2.9281 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 3.8347 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 0.5385 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -1.2109 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1961 -0.3940 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 2.2668 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 -1.4937 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 -2.0004 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -0.7621 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -0.2371 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 1.0124 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -1.5479 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -0.1499 -3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -1.7451 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 -3.0035 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7709 1.7371 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 -1.1702 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 3.2772 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 1.3576 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -1.7382 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -4.5128 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 4.1110 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 -3.5998 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 4.8973 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.9568 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 2.8221 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 1.7550 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 3.0018 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2506 -1.4542 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5338 -1.2605 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 -2.5069 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 2 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 53308671 > 0.8 > 1 33 32 35 23 16 9 28 25 34 13 17 31 12 24 19 27 36 20 29 3 21 14 22 30 6 26 4 15 2 10 18 5 7 11 8 > 37 1 -0.36 10 0.31 11 0.31 12 -0.14 13 0.37 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.84 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.1 6 0.37 7 0.14 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 6 12 18 19 24 25 26 rings 6 4 5 8 9 10 11 rings 6 8 10 14 16 20 22 rings 6 9 11 15 17 21 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032D6CFF00000001 > 129.9769 > 40.663 > 10074138 170 18334585612139752993 10319926 262 18411140195586768278 10928967 22 16588296168971028346 10930396 42 18267280192876474537 11370993 144 17917158203632654702 11545043 162 18410290298910206922 12035758 1 18265918925200365481 12128747 34 18267306426426454998 12422481 6 18200047238860907665 12596602 18 17530968016390041700 12788726 201 18043272290597339727 12895837 130 12319450026341247906 13583140 156 18273210868254996766 14178342 30 18260835864626012686 14705955 166 18058743403143473889 14844126 61 18260836999130186763 14856354 85 18261684731027186390 14950920 106 18261382361039231530 150020 26 18201726094253087510 15163728 17 11094791946668874411 15188451 53 18114743836416735171 15230672 131 17757002108014914710 15950262 2 15551098130397093161 17349148 13 16877943871039407346 17780758 139 18187364328667692198 17980427 26 17111272028735236925 19315092 285 16445287209688658608 21033648 29 17916852539933182096 21315759 148 18408604760712711122 21792961 116 17988092080878693294 22122407 14 16486983868984279977 23366157 5 17250635625929578693 23522609 53 17387723551787826260 23559900 14 18050593771028647391 3187 122 18336260249552632213 3459 110 17988640864763862182 376196 1 17767395782678335661 392239 28 18262531389171084891 4169191 19 15481235376559267946 4409770 3 18113614548497783605 484985 159 17968087612845026199 508706 21 18339351981475788764 5104073 3 18410567384709935736 57527293 21 18057898033104225583 6009941 240 18267583503941826846 9896288 288 18115882819326296475 > 554.53 14.18 3.9 1.86 23.09 1.87 -0.2 -5.63 6.73 -6.4 0.69 0.42 0 2.76 > 1220.085 > 299.4 > 2 5 10 $$$$