7997656 -OEChem-04162415063D 45 47 0 0 0 0 0 0 0999 V2000 2.9433 0.6433 1.2036 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 4.7012 -0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 3.9022 0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -1.1364 -0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9573 -0.9019 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -0.0513 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 1.3141 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -0.2800 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -1.0662 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 -1.0237 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 2.3905 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -0.9433 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -0.1641 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 -1.0843 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -1.3346 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -0.6734 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -1.2942 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.6329 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 0.0045 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -1.8620 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 3.7199 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7123 -1.7770 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6688 0.0264 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6268 -0.7776 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 -1.6992 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 1.6222 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 1.2843 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -2.0514 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 2.0956 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 2.5431 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -1.6067 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -0.4314 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3679 -1.5296 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -0.3672 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 0.7222 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 -2.5850 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7352 -1.3806 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2911 -2.7886 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7498 -1.8743 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 1.0119 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6961 0.1790 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7237 -0.3551 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 -0.6627 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 -2.2988 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 5.5570 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 2 45 1 0 0 0 0 3 21 2 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 7997656 > 0.8 > 1 21 16 19 15 14 5 9 22 18 11 20 17 10 12 23 2 3 4 13 7 8 6 > 35 1 -0.08 10 0.03 11 0.06 12 0.1 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.66 22 0.37 23 0.37 24 -0.15 25 -0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 43 0.15 44 0.15 45 0.5 5 -0.84 6 -0.09 7 0.14 8 0.33 9 -0.18 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 21 anion 5 1 4 8 13 14 rings 6 10 12 15 16 17 18 rings 6 13 14 19 20 24 25 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 007A08D800000001 > 79.4376 > 40.728 > 10688039 33 18410293597281767652 11578080 2 14925095818981147372 11646440 116 18408610270459374411 12107183 9 15837365877787451522 12166972 35 17749392585036717156 12236239 1 16989125366059627055 12516196 113 18409730676929030179 12788726 201 18187920621585036658 13383665 225 18266762228949120820 13533116 47 16343707603991250046 13540713 4 17986386682351045054 13583140 156 14404615451143511322 13685833 64 18342741827205736475 14251764 18 16486974011501792498 14508225 48 18410011022445679060 14840074 17 17917712417976290902 14955137 171 18338239374640238331 15021287 119 18271241725167024943 15081414 286 18339073925161443153 15131766 46 14259628509914832354 15183329 4 16298384660693756775 15198563 99 18336547097217329156 15849732 13 18060418032430252223 16087824 20 18194119621858977613 17357779 13 18341880884158087484 17980427 23 17560815333415538809 18006028 8 18409729568827266494 1813 80 18200610153900501196 18365409 1 18120653522923365469 19141452 34 17846493776901188286 19301676 85 16325421316540247078 20238998 120 18341892995671099840 21033648 29 17845920888888777387 21033650 10 13841666533289872454 21236236 1 18200594692108153073 21267235 1 18412550911427409002 21285901 2 18201727210791642758 21304303 172 18271813380597506385 21365058 113 18260272988151220237 21641784 216 18336000692126485980 21792961 116 18114452366818868990 22079108 93 8214139655357742578 23175994 123 18335422395911400279 23557571 272 18409163277980100220 23559900 14 18267019634686179971 23845131 108 17478339625675341433 24771750 20 17539422332842042020 249057 3 18342170103773417791 266924 87 18192427472445114606 283562 15 18336829671868424226 3004659 81 17967254213090499454 3103668 31 18189048699574061805 314173 85 18411142432926885578 34797466 226 17749116603977812478 437815 12 18335419088992265373 5104073 3 18057880252709832098 513202 73 18197507229118984958 5758199 1 8214146274440383703 5969126 39 18341609279047767732 59755656 215 18335419036820518931 9971528 1 18271238430241111625 > 496.64 16.16 3.45 1.18 2.39 7.03 -0.01 -12.4 0.32 0.49 0.52 0.28 -0.09 1.43 > 1055.973 > 278.8 > 2 5 10 $$$$