44153187 -OEChem-04162414153D 46 49 0 0 0 0 0 0 0999 V2000 -6.9868 1.4834 0.0131 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9864 1.4838 -0.0136 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 1.6034 -1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 1.6021 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 2.3766 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 2.3777 -1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1705 2.4110 -1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9160 0.3839 0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1704 2.4109 1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9157 0.3847 -0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -2.7284 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 -0.3448 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -0.3453 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -1.0336 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -1.0336 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -2.1618 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -2.1624 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -0.9225 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -0.9234 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 -0.4559 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -0.4556 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 0.9014 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 0.9007 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 -2.2800 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -2.2797 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 0.7830 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.7830 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 -2.8392 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -2.8393 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 1.4603 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 1.4599 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -0.4081 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -0.4094 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -3.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -0.9831 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 -0.9825 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -2.8274 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -2.8267 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -3.8048 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -3.8048 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5987 2.4292 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 2.4286 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 2.4350 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 2.4337 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 2.8465 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 2.8484 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 2 10 2 0 0 0 0 2 27 1 0 0 0 0 3 22 1 0 0 0 0 3 43 1 0 0 0 0 4 23 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 23 2 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 21 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 21 27 1 0 0 0 0 21 36 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 28 2 0 0 0 0 24 37 1 0 0 0 0 25 29 2 0 0 0 0 25 38 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 42 1 0 0 0 0 M END > 44153187 > 0.8 > 1 5 12 2 6 11 7 13 3 9 8 14 10 4 > 42 1 1.49 10 -0.65 11 -0.6 16 0.1 17 0.1 18 -0.15 19 -0.15 2 1.49 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.01 27 -0.01 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 45 0.5 46 0.5 5 -0.68 6 -0.68 7 -0.65 8 -0.65 9 -0.65 > 4 > 16 1 10 acceptor 1 11 cation 1 11 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 7 8 anion 4 2 6 9 10 anion 6 12 14 16 18 24 28 rings 6 12 14 20 22 26 30 rings 6 13 15 17 19 25 29 rings 6 13 15 21 23 27 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A1B96300000001 > 93.6196 > 81.363 > 10 15 18040718065114560539 10165383 225 18410855460128174799 10835480 77 18412825784970411266 11409948 8 18261121807655380843 11595378 159 16733255759985182047 12013929 29 17842002079187559225 12342043 65 8862939455138307991 13383665 225 18115887341352288062 13402501 40 18410571790423162886 13726171 33 18262524822425136808 14394314 77 18200320910051834265 14931854 50 17775291547106418936 15183329 4 15913611661564126977 15351339 4 18200024024452169881 16126227 98 18410577297130412153 17899979 129 18130515119293642631 18608769 82 18410013277725203731 19611394 137 17679314215129781947 2026 5 9078850575513541788 20691028 202 18339640174182380720 21033648 144 18409441458843690735 21033648 29 18270387417189681616 21033650 10 13973700411547277995 21223535 225 16916803863418570960 21307412 95 11527935760997346853 22122407 14 17704079469463382217 221357 26 18129943351851172031 24771293 8 18334858304061421541 3504750 166 11025804198239285539 3918712 181 18190171305272538957 4073 2 18261397770871037835 4093350 32 17418097572392962086 465052 167 10737281347378053226 5104073 3 18114181921550608467 58260988 393 16009020653952383892 6608658 132 16128386913481782995 7808743 9 18261388996568934050 > 593.73 21.84 3.31 1.14 0.01 0.98 0 -19.9 0 0 0 0 -0.43 1.64 > 1300.244 > 321.8 > 2 5 10 $$$$