5472495 -OEChem-10091912393D 43 45 0 0 0 0 0 0 0999 V2000 -5.7294 -0.1929 -0.2715 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -4.2635 0.1517 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 0.5019 -0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 0.6235 -1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 0.1011 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2736 0.2534 -1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 0.5594 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 1.1500 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 1.6214 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -0.6599 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -0.3116 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 0.5009 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 1.8949 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -1.9911 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -1.2746 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 3.0681 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 1.3828 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.9701 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -2.6147 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 1.2307 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 1.0608 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 0.4161 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 0.5522 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 0.7442 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 0.5743 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 -1.9571 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 -0.4047 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 1.3579 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 2.9792 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -2.2857 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -1.0713 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 3.5111 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 3.6126 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 3.2297 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -3.3932 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 1.4812 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 1.1781 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 0.6223 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 0.3181 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 -2.1930 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 -2.3181 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 -2.4035 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1028 0.5312 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 3 23 1 0 0 0 0 3 43 1 0 0 0 0 4 23 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 5472495 > 0.8 > 1 3 2 4 > 35 1 1.2 10 0.03 11 0.03 12 0.2 13 -0.18 14 -0.15 15 -0.15 16 0.14 17 0.03 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.01 23 0.66 24 -0.15 25 -0.15 26 0.11 29 0.15 3 -0.65 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.5 5 -0.65 6 -0.65 7 -0.17 8 -0.03 9 -0.14 > 4 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 23 anion 5 7 8 9 10 11 rings 6 10 11 14 15 18 19 rings 6 17 20 21 22 24 25 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005380EF00000001 > 71.825 > 40.754 > 10366900 7 18334861618858503529 10693767 8 18059574633976575654 11135926 11 18411415094878865047 11405975 8 10807638004974388461 11488393 25 17844830104292590862 11578080 2 17824537466202880045 11719270 70 18336816516489429434 11963148 33 18261104209956921011 12011746 2 18407762547057545328 12107183 9 17695636152318035553 12236239 1 17489588982794862569 12596602 18 17060054900069446257 12730499 353 18408324401546178626 12788726 201 17346321445686095033 13009979 54 17414995747138865674 13140716 1 18268702986771994840 13257819 37 18262254299809839718 13383665 225 17750811947575557405 13402501 40 18261114092965994251 13836976 161 18333453162012229172 13862211 1 18412262810028051016 13911987 19 18262254299567447788 14617045 38 18410295817858942023 14790565 3 18121780788164752173 14863182 85 18409733941352036790 15475509 35 14045737097583267076 15537594 2 18273491273985181111 18681886 176 18337949103639317864 19591789 44 18266464389629547018 20028762 73 18129941294672958094 20645477 70 18262228915898654387 21054139 6 18341893025729887966 21197605 99 18194403523043577499 21267235 1 18272938249569318081 21344244 181 17845669092205238710 21344244 246 18268719312491897854 21521721 280 18341335590973696744 21781051 124 18187939395420428482 221490 88 18193552259823363851 22956985 138 17754440271723363554 23559900 14 18337666516498166625 23569917 315 18410578358357781762 23569943 247 17486232032394034854 239999 70 18131634508240755884 3178227 256 18410581712051123648 335352 9 18411421739799693012 33824 294 18410288103575244403 350125 39 18337672022313430272 4325135 7 18040154019712370285 484989 97 18265905837712269146 58260988 647 16486434087780207630 59755656 215 18410009935786791391 6669772 16 18270676589017130028 > 508.17 13.61 3.08 1.14 9.5 2.9 -0.26 -0.69 -3.39 -2.49 0.44 0.39 -0.34 -0.24 > 1100.403 > 283.4 > 2 5 10 $$$$