44410 -OEChem-04262407213D 40 42 0 0 0 0 0 0 0999 V2000 0.5368 -4.7587 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 0.5375 -0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 1.0510 0.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 2.9868 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 3.3457 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 0.7296 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 1.6803 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 -0.6892 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 1.3868 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 -1.4508 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 -1.2953 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 1.3227 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 1.1645 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -2.8186 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -2.6631 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -3.4246 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 1.0379 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 0.8799 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 0.8165 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 2.3665 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 2.7851 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -5.4774 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 0.4870 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -0.9926 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.7159 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 1.4930 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 1.2100 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -3.3501 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -3.1296 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 1.0036 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 0.7078 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 2.0463 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 2.8877 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 3.7453 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -5.4626 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 -5.1233 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -6.5226 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5618 1.4583 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 -0.3181 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6095 0.2535 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 20 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 44410 > 0.6 > 2 5 8 7 6 9 4 3 10 1 > 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.48 21 0.14 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 4 -0.31 5 -0.31 6 0.31 7 0.31 > 4 > 6 1 1 acceptor 1 2 acceptor 3 3 5 20 cation 6 3 4 5 6 7 20 rings 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000AD7A00000002 > 92.4619 > 30.446 > 10064457 181 18122908887037061893 104564 63 17111859712882692348 11421498 54 17917439709138835233 11578080 2 17389384818382217292 12107183 9 17622738518670119681 12156800 1 17540849464448095311 12363563 72 17688584966615654791 12553582 1 17690848856577434583 12643181 29 18339652248242831156 12788726 201 17110991103324045784 13052359 8 18123184873245658072 13140716 1 18411975875556959442 13533116 47 18342456990456108233 13692114 37 17912352423097137367 13785724 45 17622737419057757759 138480 1 18050568447985579279 14863182 85 18335714839839258165 14866123 147 18120646092676512626 15422964 175 17978218366732595163 15927050 60 18338232795314856154 17138139 8 17411306087317414703 17859628 70 18339085870140356291 17980427 26 17553252831861500664 18915476 22 18263348236306425245 20028762 73 18272082816369442710 20101258 96 17259913914476849850 20567600 347 18260551147006541369 20645477 70 18336533929432498877 21133410 32 16160526716046103819 21133410 38 18056503827519694371 21133410 62 17686027876950022271 21133410 90 16190614096369197843 21197605 99 18047204230785014499 21344244 181 18199208294140409406 21421861 104 18268437836955615105 21452121 199 17758958117260985554 21641784 216 16600971660864894548 21731516 1 17690566286325924227 2255824 54 18339924813974403965 23419403 2 16979337582215316940 23557571 272 16588303826876767229 23558518 356 17469878248276234880 283562 15 16966599946498992008 3383291 50 18339362964746531058 4340502 62 18338807822600230577 5309563 4 17762899862737404503 5364581 5 16753501923004391338 59755656 520 18340203119756413036 613672 6 17543892530793431391 621550 34 18333731304221263101 6669772 16 18412266151618135070 7164475 11 17327458533105857444 7399639 24 18187638116101790941 81228 2 17180794676686374624 8272917 22 18412269406924192309 > 446.65 6.76 6.02 1.24 10.22 7.94 0 -4.41 0.8 -7.84 -0.68 0.46 0.5 0.2 > 974.536 > 243.1 > 2 5 10 $$$$