22569148 -OEChem-12252222363D 47 50 0 1 0 0 0 0 0999 V2000 -5.4398 -0.5573 -0.2978 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 0.7421 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 0.4381 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 2.7720 -0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9046 0.1630 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 -0.5453 -1.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5677 -1.8154 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -0.9290 -0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0105 0.0083 0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7353 -0.9307 -0.4458 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1252 0.4772 -0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3185 1.3682 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 -0.4726 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.2508 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -1.8864 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 0.2334 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 -0.2456 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -0.6608 1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 0.4349 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 -2.0514 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -0.7439 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 1.6097 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -0.7255 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 1.6168 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 0.4491 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -1.9597 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -1.3261 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 1.0301 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 1.9923 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 1.9235 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 0.4601 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -1.2220 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.7770 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 2.2641 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -1.5144 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -2.8719 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6759 0.5072 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -1.1798 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -0.8446 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -1.6189 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -0.0349 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -2.5881 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -2.6687 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 2.5248 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -1.6414 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 3.4768 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6089 -0.3028 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 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 M END > 22569148 > 0.6 > 1 85 95 97 5 101 8 71 54 78 102 18 75 99 27 88 35 89 30 52 94 7 72 79 62 105 28 90 51 42 70 104 103 55 59 41 50 86 48 39 38 31 24 98 106 100 40 33 91 83 15 25 34 67 74 68 63 20 60 2 92 93 23 58 96 53 9 82 37 29 69 73 45 26 22 76 57 64 84 13 11 36 49 65 77 32 47 81 44 61 10 87 14 6 80 43 4 16 66 12 3 19 21 56 17 46 > 22 1 1.67 11 0.14 16 0.45 17 0.06 19 -0.14 2 -0.57 20 0.14 21 -0.14 22 -0.15 23 -0.15 24 0.08 25 0.08 3 -0.27 4 -0.53 44 0.15 45 0.15 46 0.45 47 0.5 5 -0.68 6 -0.65 7 -0.65 9 0.06 > 3.2 > 10 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 5 6 7 anion 5 8 9 13 16 17 rings 6 10 11 15 19 20 21 rings 6 19 21 22 23 24 25 rings 6 8 9 10 11 12 14 rings > 25 > 0 > 4 > 0 > 0 > 0 > 1 > 18 > 015860BC00000001 > 68.1171 > 51.005 > 10 15 18340758352196766992 10366900 7 18335425668296743713 10498660 4 18263647273193470684 10670039 82 18115037299105592468 10906281 52 18114479863921651827 11089746 13 14273452595694068390 11405975 8 9655279437277577935 11488393 25 17487355749734967199 11961588 58 18042139790032541164 11963148 33 18261670462845895915 12011746 2 18408042922269219178 12166972 35 17530966921051939045 12236239 1 16950282923053186746 12403259 415 18273205404750836241 12596602 18 16081661066124664888 12616971 3 13110956518279067520 12670546 56 14345789431336256199 12730499 353 17418096520943820646 12916748 109 18409732859093806248 13533116 47 17749661913988632050 13583140 156 15792310278949925073 13782708 43 17988648458699058910 13862211 1 18408599284196755643 14294032 229 17971478399579611461 14787075 74 18343299296812127529 15131766 46 15431748617045278438 15142383 8 14117527501790288091 15196674 1 18337110047238418434 15788980 27 14189574113417368345 17349148 13 18040434395509742749 173720 79 17967809457935992682 17844677 252 16343992390128484249 17980427 23 17604160237650420645 200 152 17418095416482863819 20028762 73 18201435934626313703 20511986 3 17313094302456589010 20645477 70 17131845218498499918 21033648 29 17489296452371612552 21033650 10 18047219396008113588 21150785 3 17458348584583985319 21267235 1 18341057375417714243 22122407 14 15140976044622413213 221357 26 18202847638551544616 22393880 68 18195248819186568359 23402539 116 18408600375265842967 23557571 272 18059863839408653989 23559900 14 18338514261058171185 23569914 152 17190929459959935999 23569917 315 17968100802642971346 2871803 45 18410572881761568001 34797466 226 17775289378047629396 350125 39 18409166627553736409 3545911 37 17346599686135582630 3633792 109 16226033467012419379 4325135 7 17703789236673794949 4340502 62 15430040958620806858 46194498 28 18059861688120909228 474 4 16155139272836959932 474229 33 18409166623321916683 5104073 3 18269554944578710274 53794403 172 18192714672824656236 542803 24 15791730814989551919 5486654 2 18407761443652058763 59755656 215 18411982447036595199 7495541 125 14908174291742293827 > 483.12 14.19 1.86 1.27 8.45 0.32 0.28 -0.48 2.42 1.21 -0.26 -1.38 -0.24 0.29 > 1041.457 > 268 > 2 5 10 $$$$