16422499 -OEChem-04232416583D 51 55 0 0 0 0 0 0 0999 V2000 -4.7365 1.1520 1.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -2.5516 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 1.4003 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -5.4641 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 1.2478 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 2.3362 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -1.1010 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 -3.2663 0.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -3.9706 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 0.6531 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 -0.2956 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 0.1594 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 1.9932 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -1.6099 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 0.1497 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -2.0368 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 1.2783 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 3.0859 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -2.7126 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 0.4456 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 0.2740 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 0.1971 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 2.3896 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 0.8660 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 0.6943 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 0.9904 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -4.2877 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3257 0.2272 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 2.4198 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 1.3385 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 2.4962 2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 1.5012 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 3.2588 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 3.7775 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 2.7320 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 3.6514 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 0.3507 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 0.0471 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 -0.6716 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 3.2408 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -4.7544 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 0.7682 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9053 -0.6121 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 3.2843 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 1.3625 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 2.5654 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 3.1851 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 2.7738 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5454 1.8397 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5461 0.5267 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 2.2575 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 31 1 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 16 2 0 0 0 0 8 27 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 28 1 0 0 0 0 22 39 1 0 0 0 0 23 29 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 28 30 2 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 16422499 > 0.8 > 2 6 3 5 4 1 > 42 1 -0.36 10 0.01 11 -0.03 12 0.49 13 -0.04 14 0.03 15 0.03 16 0.65 17 0.1 18 0.14 19 0.62 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.84 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.15 6 -0.5 7 -0.66 8 -0.66 9 -0.49 > 4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 1 9 donor 3 5 7 12 cation 5 5 6 10 12 13 rings 6 15 20 21 24 25 26 rings 6 17 22 23 28 29 30 rings 6 7 10 11 12 14 16 rings 6 8 9 14 16 19 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 00FA966300000002 > 146.3208 > 66.161 > 10165383 225 18335135393259461437 10190108 129 17977699461432015576 10411042 1 17256525748000759946 10493431 412 18412272752101764320 10906281 52 18200048334199251092 10940486 97 18044942517859600148 1100329 8 18338802341889917656 11135609 187 18410282602307901845 11136131 41 18188481359583535858 12107183 9 18335973221863255098 12236239 1 17846497020033941749 12293681 160 18060134353528651040 12390115 104 18339652238433882598 12422481 6 17530687610516998094 12643181 29 18410293645354342742 13140716 1 18409169891950700442 13583140 156 16660912370344401612 13911987 19 18334847320922879437 14415360 78 18192127486323311573 14790565 3 18411144606349720408 14840074 17 18259989275433374208 14866123 147 18266179624571393706 15021287 119 17023739156460023140 15183329 4 18272650143384921452 15927050 60 18411412925667796759 16112460 7 18341896251782856730 17913733 40 18337404768036766675 20505436 4 17917434194764362215 20554085 129 18129077027098894304 20739085 24 18190480267374948280 21033648 144 18335703794032445453 21033648 29 18268135629976724296 21236236 1 18339359802563560622 21279426 13 18341619230908992350 21756936 100 17989214754542253729 21796203 349 17618532894255416443 23559900 14 18342177830461735468 23569917 315 18412831308447112622 335352 9 18410291420165885244 340366 18 18041562567539331340 350125 39 18192998351087090091 3633792 109 18341605985182943829 38695281 34 18408882932226353910 404807 14 14901478038675531444 4073 2 18269556212696770848 4408954 64 15579258044254349922 4516262 110 18341896238967357729 5104073 3 18265607870625690344 5385378 56 18337114454001529697 563151 74 18124908718873893521 563151 97 18340486656328215385 59755656 520 18342179993932619393 6669772 16 18412265008851431566 > 610.16 14.03 4.87 1.27 7.96 8.17 -0.36 -14.12 0.77 1.04 -1.06 -2.68 -0.93 -0.22 > 1363.28 > 320.7 > 2 5 10 $$$$