66435 -OEChem-05092414333D 49 52 0 1 0 0 0 0 0999 V2000 5.5048 0.3704 0.0071 P 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 0.6817 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 1.5027 0.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 0.8585 -1.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 -1.0431 0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0057 0.4879 0.3916 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 0.2973 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7628 -0.9165 -0.3472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7140 -0.9013 0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3748 0.3807 -0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9436 -0.0455 -0.2856 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9193 1.5683 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 -2.1038 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 1.6577 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 -1.5614 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -2.1302 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 0.4107 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 0.4133 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -2.1236 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 -0.7823 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 1.6144 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 -0.7405 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 1.6404 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 0.4640 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -0.8739 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 -0.8895 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 0.3181 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 0.1538 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 1.5821 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 2.4625 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -2.9621 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -2.4342 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 1.8753 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 2.5256 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -1.7914 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -2.0400 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -3.0576 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -2.1325 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 1.2915 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 0.5154 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -0.4588 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 -2.4195 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 -2.8774 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 2.5554 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 -1.6599 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 2.5892 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3090 1.4752 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 0.6871 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3210 1.4050 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 11 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 6 24 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 M END > 66435 > 0.6 > 1 > 21 1 1.51 10 0.14 11 0.28 18 -0.14 19 0.14 2 -0.55 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.77 4 -0.77 44 0.15 45 0.15 46 0.15 47 0.5 48 0.5 49 0.45 5 -0.7 6 -0.53 > 3.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 4 1 3 4 5 anion 5 7 8 11 13 15 rings 6 18 20 21 22 23 24 rings 6 7 8 9 10 12 14 rings 6 9 10 16 18 19 20 rings > 24 > 5 > 0 > 0 > 0 > 0 > 1 > 9 > 0001038300000001 > 43.8378 > 45.803 > 10 15 18261107508923560776 10366900 7 17632289060787455737 10411042 1 17762336221104779655 10906281 52 18262818318429161454 11089746 13 17489862752304357841 11578080 2 13684924630709973545 12011746 2 18273215292097399349 12236239 1 17748545948135084764 12390115 104 18129111030661509473 12403259 415 18271796909587615793 12788726 201 17488464083398817409 12838862 33 18337654370472954653 13140716 1 18265330797146321617 13402501 40 18412545388447320719 13533116 47 17632296713934406462 14251764 18 18410294722890103923 14341114 176 18410299073602193611 14617045 38 18411422799754599863 14790565 3 18409733949904931004 15048467 5 18343864428724836752 15183329 4 17704080572937744994 15196674 1 18410292467584017095 1601671 61 18410854365259797396 1813 80 16950286169663497198 18608769 82 18339363067493261579 19784866 170 18408602556618898135 20281389 69 18407758131678288176 20681677 155 18334573559738814211 21033648 29 17846204618127375282 21150785 3 12319453325276479616 21236236 1 18341890835935117415 21267235 1 18408611348401167791 21279426 13 18126005966505121549 21421861 104 17896589601511623298 21521721 280 18202002161829075248 23035841 295 18334294253709869424 23175994 123 17203333342099899504 23198884 109 15985107405750884187 23402539 116 18341888606192579870 23559900 14 18200586012026941689 293599 30 18413108363790809142 3004659 81 18336549322843343662 335352 9 18411138047527802348 34797466 226 17489594480516401788 34934 24 18411132537074627383 350125 39 18410294726879265581 3545911 37 18412263930629282713 4073 2 18113623425778712850 4325135 7 18040157318732667268 4340502 62 18411135818972713694 4463277 17 18411419514030739396 5104073 3 18335702685229439075 542803 24 17748827427744320868 59682541 35 18334303097965313369 59755656 215 18340774745781038838 6328613 192 18413110575678159985 > 468.41 14.39 2.08 0.9 3.29 0.57 -0.13 -4.16 -0.75 -0.43 0.12 0.69 -0.16 0.12 > 997.322 > 263.6 > 2 5 10 $$$$