7515717 -OEChem-05072406263D 47 49 0 0 0 0 0 0 0999 V2000 3.1319 1.3191 1.1855 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -2.9059 -0.2428 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7965 -3.0614 1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 0.0252 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.3903 -0.7458 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 0.1810 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 0.7491 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2512 -0.8712 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 0.4864 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 1.0457 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.5301 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -0.0834 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 1.1993 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -0.3765 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 0.6483 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 2.0971 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4954 -0.1931 -2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 0.1754 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 -1.1516 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 1.0570 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 0.1052 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8769 1.6507 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 -0.2635 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 1.2681 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 0.3235 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -2.5041 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1983 0.1868 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 0.8415 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7416 -1.8340 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2284 -1.1353 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 1.6425 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 -1.2181 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 1.8792 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 -0.9361 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 1.4272 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8826 2.6927 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4365 1.9902 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2343 2.6675 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1527 0.6746 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5756 0.1495 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9877 -0.8914 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 -0.9031 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 -1.2518 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 2.3889 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -1.0005 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9271 1.7155 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 0.0383 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 26 1 0 0 0 0 3 26 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 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 19 26 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M CHG 1 2 -1 M END > 7515717 > 0.8 > 3 24 13 7 26 28 23 8 17 20 16 1 21 12 6 25 11 4 14 22 27 2 19 18 5 15 9 10 > 33 1 -0.08 10 -0.15 11 -0.15 12 -0.09 13 -0.15 14 -0.15 15 -0.18 18 0.33 19 0.03 2 -0.9 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.91 3 -0.9 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 0.1 7 0.37 8 0.37 9 0.03 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 26 anion 5 1 5 18 20 21 rings 6 20 21 22 23 24 25 rings 6 6 9 10 11 13 14 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0072AE4500000003 > 80.6125 > 40.72 > 102385 1 17464522114714580020 10299344 5 16702025296392642485 10366900 7 18407758136289767169 10906281 52 16805612421486643021 11135926 11 18260827086129545123 11545043 162 14908174270958423959 11578080 2 17824535267258797589 11796584 16 15482673502733270892 11991303 11 17458912642676763114 12166972 35 15841551911478984488 12236239 1 18273495667525649901 12516196 113 9943808876502773064 12597179 24 17603873303480347530 13533116 47 18261952951971938498 13631057 29 18264766744172769523 13685833 64 11384115249909881012 13782708 43 13973670780962775733 13968360 50 17894905218248645778 14840074 17 18186799184244224903 14933364 13 17846502538534082489 15183329 4 16917355809317632296 15461852 350 14996284756326454051 1577012 14 18343300340916181833 15849732 13 17022622001180019246 18006028 8 11312060941833099394 18681886 176 17418367026067609601 20567600 254 18113898273509784130 21267235 1 17774720970150624015 21521239 73 18060421305237620758 21521721 280 18335707169444405408 221357 26 17846780715503502256 22224240 67 17967817171248532251 23522609 53 16557368108992803065 23536379 177 17275390901957475644 23559900 14 16415469472403044737 23569943 247 18125451813226016602 3004659 81 17274827948236536548 4073 2 18200031875762895998 4258327 124 17751939140552281756 4340502 62 18187083953862018202 504579 68 18202272594808929709 5385378 56 18113618946164571010 5758199 1 18334861623211129145 59755656 215 18272654541167207958 59755656 520 18409445912186842454 7495541 125 14333119814926547915 8863177 126 13829550116608269781 > 517.22 19.36 2.1 1.47 4.4 1.29 -0.1 -7.91 -6.05 -0.3 1.07 0.35 0.55 -1.09 > 1097.085 > 290.6 > 2 5 10 $$$$