56499687 -OEChem-03292408143D 55 57 0 0 0 0 0 0 0999 V2000 5.6034 1.2242 0.7359 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1239 -0.5341 -1.0465 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 1.4081 2.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 2.1309 -0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 1.7303 -1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 1.0979 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 -0.4431 -0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8299 -0.1635 0.5691 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 0.2461 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.0076 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 0.5632 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 0.7408 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 0.3057 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 0.6145 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 -0.4136 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.4726 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 -1.6408 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 0.6521 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 -1.6267 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 -0.5317 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 -2.6937 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7055 -0.5631 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -2.2314 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 0.6224 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 -1.6563 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3753 -0.1039 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4277 -0.2953 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3506 1.0259 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -0.8282 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 2.0884 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 0.7211 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 -0.0415 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 1.6132 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 1.3507 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 -0.3152 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -0.7634 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 0.5999 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -1.3042 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -1.7830 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 1.5803 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -2.5098 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0212 0.0621 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0366 -1.5800 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 -3.7368 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8455 -2.8090 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 1.5053 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 -2.5610 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0285 0.8966 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0286 -0.7822 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0960 -1.2210 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 -0.3576 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1731 0.5478 2.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9660 1.1081 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1055 1.9497 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4413 0.9650 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 38 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 56499687 > 1.2 > 3 61 10 19 22 4 8 50 55 33 58 48 35 54 64 44 26 60 37 43 31 45 25 51 13 59 34 1 23 30 15 53 38 32 20 24 41 27 14 40 17 18 46 47 29 62 21 36 42 63 52 56 16 28 9 12 57 39 6 49 2 11 5 7 > 34 1 1.5 12 0.36 13 0.36 14 0.57 15 -0.02 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.14 21 -0.15 22 0.14 23 -0.11 24 -0.15 25 -0.15 26 0.27 27 0.27 28 0.27 3 -0.65 38 0.37 39 0.15 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.85 7 -0.55 8 -0.81 9 0.06 > 9.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 5 2 15 17 21 23 rings 6 16 18 19 20 24 25 rings 6 6 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035E1DE700000003 > 61.7965 > 40.614 > 10 15 14117792531833198098 10533779 47 18341624685517991155 10666366 153 18114176393911231063 10883706 142 17418097625314852851 11181472 205 17918005957247350713 11456790 92 17703795821154221931 11719270 70 16056883533222747342 12089408 11 17989486338710239991 12373685 5 16630518523805958447 12522641 24 17988920072694277178 13533116 47 18201715164004287578 13617811 41 16950285088175750870 13782708 43 18202273715378565190 13914758 101 16702024167069548715 14142895 15 11314321550050137490 14216079 64 18408603630719645862 14251764 18 18413387661857183391 14344974 52 12463565163984609371 14347424 109 17561358500870602194 14359421 15 18118692020492820646 14444916 359 17894915114296583051 15131766 46 16770678927096694512 15183329 4 17967531264155962678 15301273 46 18334575733408769651 15352257 5 18409727361636530942 1577012 14 16128365030101442052 1818759 1 17240771679409647867 19315958 150 18410572920748622130 20105231 36 17530969077268323355 20554085 129 14476957870042977671 20771845 171 13479131251658455066 21130935 74 18271803587744971535 21150785 3 12324243867036415431 21267235 1 17821730529181413037 21344244 181 18113620062993634082 21360443 126 11891339759038744401 21641784 216 14490746798850159894 21781051 124 17168159948216897795 21781055 127 18269014032761977501 21792934 111 14620519982452973698 22164985 6 11095885956881452617 23559900 14 18338227288359706637 246663 6 17167865266563423803 3004659 81 17603302665988496876 34797466 226 18040713693370921556 4073 2 18114462391968772810 4325135 7 7997966869154700467 439807 62 18335421236766713214 465052 167 18131068209225641790 4760202 170 10519701151600125091 6201320 215 16916513520099525593 > 551.37 30.1 1.93 1.39 42.39 0.67 0.45 6.12 6.74 -3.96 -0.02 -0.42 -0.27 1.03 > 1125.662 > 320.7 > 2 5 10 $$$$