253688 -OEChem-03192410033D 19 20 0 0 0 0 0 0 0999 V2000 -1.2880 2.3049 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -2.9010 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 1.6566 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 0.5295 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -0.6840 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 0.6629 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 1.1069 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.7047 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 0.0667 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -1.2303 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 -1.0407 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 -0.0434 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 1.2766 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -2.0006 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 -2.0817 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 -0.2922 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 2.0892 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 1.5260 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 -0.1241 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > 253688 > 0.4 > 1 > 19 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 0.16 14 0.15 15 0.15 16 0.15 17 0.15 18 0.4 19 0.4 2 -0.57 3 -0.62 4 -0.9 5 0.09 6 0.4 7 0.47 8 0.47 9 0.11 > 0 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 3 5 6 11 12 13 rings 6 5 6 7 8 9 10 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0003DEF800000001 > 35.7051 > 35.555 > 10967382 1 18410855447253822407 11471102 20 18338230454225162757 12382932 28 18267864071931293648 12524768 44 18269280217111730358 13380535 76 18341047501572977742 14325111 11 18410856589778589057 15775835 57 18408610270411712812 16945 1 18410573955134256774 193761 8 17689998933877978757 20645476 183 17823153361341216742 20871998 184 18056204810635016558 21040471 1 18338797926441335078 21501502 16 18267018551947907774 2334 1 18266740379632411527 23402539 116 18270949232654662102 23463225 33 18190738627122261762 23552423 10 17972597963954880844 23559900 14 18199757934797269358 241688 4 17113819587868862235 2748010 2 18338519762842393599 2897 32 18337673009976527748 5084963 1 18131068195190557754 528886 8 18411414029278264395 66348 1 18409449154707295978 7364860 26 17981604870888413407 > 245.83 3.97 2.37 0.59 0.15 0.65 0 -0.93 0 -0.33 0 0.03 0.01 0 > 544.023 > 129.8 > 2 5 10 $$$$