20592745 -OEChem-04242421553D 55 58 0 0 0 0 0 0 0999 V2000 4.0516 1.9065 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -0.1988 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -2.9517 -1.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 0.9557 -0.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -2.8589 0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 -0.2347 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 -1.0865 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 0.8611 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -0.4663 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -0.3991 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 -1.0451 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 2.0108 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 2.1001 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -2.4683 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -0.7751 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -0.8983 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 3.1161 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 3.1738 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -1.8617 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 0.0706 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -1.3220 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -2.4087 2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -2.1388 2.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 -2.3626 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 2.0907 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 1.4468 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -0.4914 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 1.9524 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0467 2.2611 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 0.3229 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 1.6992 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 -1.1693 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 0.4631 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 2.1026 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -2.6810 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 -3.1972 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -2.6455 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 4.0132 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 4.0826 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 -2.1168 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -1.1228 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -3.0467 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -2.5651 3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 1.3357 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 3.0878 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 1.9009 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9442 -1.5622 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 2.0896 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 2.6906 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 0.9644 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 3.3325 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -0.1144 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 -3.8308 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 -2.2855 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4250 2.3331 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 16 2 0 0 0 0 3 24 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 24 1 0 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 55 1 0 0 0 0 M END > 20592745 > 1 > 2 32 35 6 39 53 20 33 24 41 13 30 31 5 22 14 18 29 49 26 40 4 19 46 38 34 27 43 50 21 17 15 1 36 12 47 44 48 25 23 8 51 9 45 3 37 42 52 11 28 7 10 16 > 42 1 -0.36 10 -0.09 11 -0.14 12 0.12 13 -0.18 14 0.18 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.63 25 0.28 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 34 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.8 51 0.15 52 0.15 53 0.37 54 0.37 55 0.15 6 -0.33 7 -0.18 8 -0.2 9 0.32 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 6 7 8 10 rings 6 11 15 19 21 22 23 rings 6 20 26 27 29 30 31 rings 6 4 8 12 13 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013A386900000002 > 89.5762 > 45.789 > 1100329 8 16964920420627053691 11796584 16 17676212346983650978 12156800 1 17693353565445380977 12166972 35 17346593054595502687 12422481 6 18341037619496671968 12549972 3 18187937200385639659 12788726 201 17976264530122342746 13140716 1 18128263285874495592 13402501 40 18408881841632189341 13583140 156 18338527455224065063 14347329 18 16879064140713649997 14790565 3 17835804467239061148 15131766 46 17558000716956170065 15815584 197 18341907328139529134 17349148 13 16774085059383962039 20554085 129 17531513314444315637 20721686 56 18342455924961099786 20832881 197 18190458247198765551 21033648 144 18201444726291986375 21033648 29 17749669598181093901 21279426 13 18335419002855796117 23559900 14 18187093823464756102 244849 19 18335709372446201571 4015057 19 18342174458268420589 45266715 3 18188750834880329447 469060 322 17333368403904982071 508706 21 17895199943568294235 5104073 3 18413113840322316603 57035037 87 16557320658473184825 57527295 17 18334293158752295255 59755656 215 18342457045990249508 7226269 152 18117004277772672215 9981440 41 17694198360138663385 > 610.4 12.78 3.79 2.01 2.24 0.27 -0.83 3.9 1.97 -2.84 -0.83 1.37 -1.36 4.56 > 1347.319 > 327.6 > 2 5 10 $$$$