54758540 -OEChem-04252405283D 64 68 0 0 0 0 0 0 0999 V2000 1.7593 4.0728 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5109 3.6935 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -0.5530 -0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 -0.2923 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -1.9209 -0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -0.9788 -0.2296 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -3.3813 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -4.5779 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -3.7455 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -5.1866 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -1.9959 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 -0.6631 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -0.3046 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -0.6802 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 0.1345 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -0.8535 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.4527 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 0.2467 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 -0.1670 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 1.7387 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 1.0009 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -1.2094 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 1.3570 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 2.8303 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 2.6389 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 1.1264 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6347 -1.0840 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2565 2.1345 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 -2.4725 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2406 0.0840 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 4.1790 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 4.3770 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 -3.5863 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -4.3425 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 -5.1568 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -3.6270 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -3.2669 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -5.8177 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -5.7216 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -1.7214 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -0.2906 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 0.7736 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 -0.7821 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 -0.0015 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 1.2040 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 -0.6185 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -1.9458 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 1.8471 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 1.2259 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9464 2.0294 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2601 -1.8863 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 2.5658 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 1.8052 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 2.9400 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -3.0065 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 -2.2652 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 -3.1521 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3219 0.1818 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 5.2362 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 3.6302 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 3.8890 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 3.6996 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 4.7988 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 5.1942 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 31 1 0 0 0 0 2 25 1 0 0 0 0 2 32 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 11 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 54758540 > 1 > 2 1 11 13 12 9 7 4 14 10 15 5 3 8 6 > 33 1 -0.36 11 0.51 12 0.37 13 0.37 14 0.41 15 0.37 16 0.37 18 0.31 19 0.1 2 -0.36 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.84 30 -0.15 31 0.28 32 0.28 4 -0.84 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 58 0.15 6 -0.62 7 0.11 > 7 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 14 cation 3 5 6 11 cation 4 7 8 9 10 rings 6 17 18 20 23 24 25 rings 6 19 21 22 26 27 30 rings 6 3 4 12 13 15 16 rings 6 5 6 11 14 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03438C8C00000002 > 154.4306 > 50.93 > 10074138 170 17040329339345234322 10411042 1 18123470476029305742 10595046 47 18271243919821128503 10673678 19 18043829773600998636 11136131 41 18408879651420096416 11719270 70 18339920524098953032 12107183 9 17982460300104844641 12660671 118 18201449047661699798 12730499 353 18338243768164811890 13140716 1 18267300010430778898 13402501 40 18262514918167423629 13533116 47 18409733937157510355 13583140 156 18411706525763834607 13757389 114 17326349112998897788 13782708 43 17968378949230458211 13785724 45 18055642715665248678 13955234 65 18412261753139276042 14415360 78 17764008556288263732 14790565 3 17906173206799082188 15021287 119 18128805357754521127 15042514 8 17476076827024533406 15439362 3 18196376043093955180 15890870 6 18194686093115739580 15927050 60 18197217160155724142 16991971 28 18199479762239615390 16992752 21 17979364058641113902 17844677 252 18340493275046112227 19319366 153 18200029689355471444 20505436 4 17845094154538489046 20832881 197 18190464848484592843 21049683 271 18262246534619686414 2132832 1 17916025663780219809 21344244 78 18200298923738764242 22033318 11 17842868558874282169 23559900 14 18409725124195751723 23569914 2 17687693477835755789 23845131 108 18121779706038877994 249999 5 18412543236779631218 255183 451 18057613075083456062 3178227 256 18410290337939536874 3411729 13 18261950855790482064 3421961 26 18339641144691891930 4015057 19 18411407402956376271 4058900 60 18265909123457221992 4073 2 18261678198508425643 4144715 1 18261399949299677833 437815 12 18192712241756778039 5104073 3 18334298669664146603 5219985 13 18051412061515416020 5265222 85 17904771329253239252 5309563 4 18195247707096987318 57527306 92 15266761318430364882 6004065 56 18337670815697438314 6695519 79 17910695471906481434 6697151 62 18049133619544664783 70251023 43 18264773160199334194 77188 2 18194683658137593502 9777508 108 17476076204080092074 > 626.88 15.47 6.4 0.96 23.23 0.32 -0.07 3.14 -0.08 -15.05 0.6 0.52 -0.03 1.01 > 1361.425 > 343.5 > 2 5 10 $$$$