54664572 -OEChem-03282409263D 63 67 0 1 0 0 0 0 0999 V2000 -5.4789 -2.6973 -0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 0.2820 2.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -1.7229 1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 0.3699 0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 0.4052 -0.4806 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3064 -1.0240 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7356 0.6478 0.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 -1.8403 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6638 -0.4932 -1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2637 -1.8002 0.0675 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7592 -0.3732 -0.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7036 2.6245 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8207 1.6438 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -1.8520 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.2447 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 2.7496 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9128 3.8487 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -2.8386 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 0.2119 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 0.5422 -1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 -1.0277 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -0.1072 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 0.6147 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4474 0.5456 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 1.2369 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 0.0167 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 0.9669 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -0.8153 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 1.0855 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -0.6968 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 0.2536 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8979 -0.5121 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -2.6757 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -0.5886 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -2.0141 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 -0.3811 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 2.7703 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 1.4607 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 2.1140 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -1.3903 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -2.8593 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 2.9412 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 2.1809 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 3.9837 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 4.7713 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -3.8513 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -2.7062 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 1.1175 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 1.2914 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0397 -3.3662 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5152 -0.4983 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 1.1326 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4634 0.9402 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7923 2.2516 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 1.2796 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3850 0.6260 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 1.6221 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -1.5610 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 1.8276 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -1.3743 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9047 -0.2813 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9015 -0.3407 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6986 -1.5588 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 50 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 49 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 54664572 > 1 > 4 1 6 12 11 9 7 5 8 3 10 2 > 42 1 -0.68 11 0.33 12 -0.19 13 0.37 14 0.3 15 -0.03 16 -0.2 17 -0.2 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.62 22 -0.01 23 -0.15 24 0.3 25 0.3 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 37 0.1 4 -0.36 42 0.1 43 0.1 44 0.1 45 0.1 48 0.15 49 0.15 5 -0.81 50 0.4 57 0.15 58 0.15 59 0.15 6 -0.47 60 0.15 7 -0.66 9 0.41 > 8.4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 8 9 10 11 rings 5 6 8 9 14 15 rings 6 26 27 28 29 30 31 rings 6 6 15 20 21 22 23 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 03421D7C00000004 > 114.346 > 51.22 > 10 15 18114181943504959340 10165383 225 16917067737719392085 10290309 65 18191866726142180199 11315181 36 18340767139045687215 12166972 35 17531803687749219420 12788726 201 18187923916147206121 12838862 33 18335126567507882277 13140716 1 18117004479361750597 14068700 675 18186799231293881468 14394314 77 18335421257856324065 14849402 71 18115875273259414820 14856354 85 18334861670862490590 15131766 46 16412924210496557000 15183329 4 11095887047217472740 17349148 13 17385446531372192582 18608769 82 18411415133765302370 21033648 29 17703211997859961312 21130935 74 18341891918546860026 21150785 3 10087638204698837074 22122407 14 16343708763167417386 23569914 2 16984010381916725736 23576562 1 13685715260858101760 24771293 8 18130232567451382601 2838139 119 17132113541663039801 392239 28 18408323306351143336 44802255 64 14261352419013240613 469060 322 18187377501385526521 5104073 3 18042413606212189752 5265222 85 10881408633954470352 7226269 152 18333449846139117117 > 620.12 18.74 2.8 1.43 28.69 1.16 0.18 -0.82 6.83 -4.24 -0.24 -0.91 0.36 -0.13 > 1342.212 > 344.7 > 2 5 10 $$$$