70416782 -OEChem-04192421563D 44 46 0 0 0 0 0 0 0999 V2000 1.2630 2.1383 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.5755 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -0.4190 1.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 -1.5255 -0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -0.0586 -0.4952 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8206 -0.0006 0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -0.3177 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 0.8878 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 -0.2511 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 0.8916 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -1.5502 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -0.2531 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 -0.3049 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 2.0769 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -0.0433 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -2.7766 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 0.8818 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 2.0733 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 0.1300 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 -0.7927 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 0.7204 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4219 -0.0142 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 -0.7781 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 0.7348 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6357 1.1264 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -1.2117 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 3.0301 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 -3.6212 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -2.6991 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -2.9833 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 0.8717 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 3.0002 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 1.2007 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -0.2684 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 -0.3904 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -1.4640 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 1.3254 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 -1.3791 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 1.3356 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 2.0530 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1907 -0.6611 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 2.0470 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6515 0.9707 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7111 1.2612 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 40 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 70416782 > 0.8 > 1 7 9 6 13 10 12 4 8 5 11 2 3 14 > 35 1 -0.53 10 0.05 11 0.62 12 0.62 13 -0.15 14 -0.15 15 0.12 16 0.3 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.37 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.45 41 0.4 5 -0.48 6 -0.87 7 0.12 8 0.03 9 0.03 > 4 > 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 6 15 20 21 22 23 24 rings 6 4 7 8 9 10 11 rings 6 7 8 13 14 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0432798E00000001 > 106.4884 > 40.619 > 10165383 225 18261114102072666284 10411042 1 17979919311954897222 10670039 82 15267073518953854585 10673678 19 18042701674702782716 10693767 8 17917437463404014310 11646440 116 17458352931428973229 11796584 16 14045740452269554396 12107183 9 17624426276753485427 12236239 1 17418380189952292330 12730499 353 18335141994634601538 12788726 201 17060065804669768051 12838862 33 18270669966394045392 12916748 109 16877941620286490549 13402501 40 18187363250652051773 13533116 47 18201719513899147883 14341114 176 18409452475376619669 14933364 13 18409731755609347765 15183329 4 18201440255653011505 17844677 252 18339929203789839133 18222031 100 14692569922764326035 18335252 98 18410015477323550315 20612939 158 18343023267874982098 20645477 70 18341332202165307094 21033648 29 18262793107451572056 21033650 10 16154557433058201348 21267235 1 18271248214757081486 21641784 216 18337408062462299404 22122407 14 17988093265799420473 221357 26 18411979135448186613 22224240 67 17895190043383632427 23402539 116 17167858703173121374 23557571 272 17385723569331162716 23559900 14 18335698373614997265 25147074 1 17631463275561792642 255183 451 17771637754726493430 29717793 49 17346606257214187964 335352 9 18412549817323565670 34797466 226 18341616997109150127 3545911 37 18335138704663116533 4072396 5 18337941351892729066 4073 2 18186806919581032579 4098825 35 18340768135963429105 42630746 31 18342177765493666686 4340502 62 18334857229649710086 5104073 3 17749948843848050065 59755656 215 18409171004663065558 6025842 7 18343303643788841342 70251023 43 18126290731918072970 8272917 22 18272090478500947166 > 481.94 16.18 2.08 1.07 17.77 0.64 -0.13 -5.34 -0.8 -3.29 0 0.66 -0.01 1.02 > 1046.662 > 263.2 > 2 5 10 $$$$