5346547 -OEChem-05251322563D 50 53 0 0 0 0 0 0 0999 V2000 -1.2134 1.7549 2.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -2.3158 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 0.9205 -0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 1.8419 -1.6616 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -2.8297 1.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 1.0005 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 2.6626 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.7259 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 0.0849 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 2.7002 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.0296 -2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 3.5169 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -1.5705 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 3.6064 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -1.1388 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 0.5783 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 -1.2028 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 -2.4080 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 4.4139 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -2.7187 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 -0.8457 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 4.4601 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -3.1358 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 -1.2628 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -0.2305 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -2.0119 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 -1.5258 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -1.8638 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -4.2360 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 0.2822 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 3.5006 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 3.6487 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -1.8709 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 1.5859 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -1.5700 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -3.3039 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 0.0185 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 5.0778 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 5.1584 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -4.0260 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -0.6862 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 0.1600 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 -3.0155 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1996 -2.2787 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 -0.9659 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -1.5752 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 -4.4351 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -4.8582 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -4.5595 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 -1.8201 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 27 1 0 0 0 0 2 50 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 19 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 25 1 0 0 0 0 16 34 1 0 0 0 0 17 26 2 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 5346547 > 0.8 > 1 3 5 4 6 2 > 44 1 -0.57 10 0.18 11 -0.14 12 -0.15 13 0.03 14 -0.15 15 -0.18 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.37 29 0.37 3 -0.24 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.84 50 0.45 6 0.5 7 0.09 8 0.54 9 0.12 > 4 > 7 1 1 acceptor 1 2 donor 1 5 cation 6 13 18 20 21 23 24 rings 6 3 4 6 7 8 10 rings 6 7 10 12 14 19 22 rings 6 9 16 17 25 26 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005194F300000001 > 132.9435 > 35.551 > 10074138 170 17691119336205993489 10305334 12 16124398086753596744 107951 10 17548991399612495604 1100329 8 18126573542428444868 11552529 35 17683519538121918154 11578080 2 17967527982948746349 12104220 1 18119802513987436898 12156800 1 15287569514727555655 12633257 1 17835531422812965826 12788726 201 17832161432231420116 12895837 130 11237698805678759650 131258 43 17913803572667466798 133893 2 18054476331232422863 14081887 123 17905326230373942294 14178342 30 17472423149527198918 14955137 171 18059029353254144846 15475509 35 17681594542643696795 15927050 60 17837779185362771526 17980427 23 17916583129672670849 18603816 31 17469016205934003632 20567600 347 17906461274524296339 20600515 1 18120380852217063365 21033648 29 16916226534041553867 21049683 118 16983486155461576473 21120745 212 17837523789543130924 21421861 104 18054824812537341241 22956985 138 18189331428042581218 23419403 2 18115569539689477887 23559900 14 18409165519915916905 244849 19 17969758909442756695 3187 122 18125992768155224776 3298306 158 18055076720558616313 3383291 50 17342133556056682996 3759504 43 17476931619462964365 394222 165 17915479378621926009 4058900 60 17978251652703551529 4340502 62 17766575912080866125 469060 322 18267311924153067954 484985 159 16958714828619303290 56638632 33 18259702298276191802 5895379 119 16841397097244266977 59755656 520 17617655901036729532 6004065 56 18268976615128045431 81228 2 17480325378350567829 > 570.12 7.45 6.27 2.01 5.7 4.74 0.67 -8.43 -4.18 -7.63 -2.36 -0.46 0.04 -0.52 > 1258.22 > 305.8 > 2 5 10 $$$$