5281879 -OEChem-05102420133D 58 62 0 1 0 0 0 0 0999 V2000 1.7969 0.2390 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -2.5795 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -3.4709 0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -4.3269 0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 0.5723 0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 2.4186 -2.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 3.6908 -0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 -1.5851 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7885 0.3887 -1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 4.2384 1.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -0.2713 0.8798 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3554 -1.6306 0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0893 0.7868 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -0.7108 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 -2.0753 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -2.2233 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -2.9913 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.2618 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -1.1786 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 1.1228 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 1.4246 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -2.5415 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -0.7052 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 2.0978 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 2.3995 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 2.7362 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -1.4595 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 1.1055 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 0.4220 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 -0.9298 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7302 1.0150 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 2.3896 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 -5.0681 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 2.9853 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9308 2.2993 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 1.6773 -2.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 -0.3998 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -1.5708 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 -2.4096 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -1.5835 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 0.8050 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 0.6384 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 1.1725 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 -3.2778 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 2.8890 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 -3.3068 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -2.4464 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 2.9205 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 -5.0240 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -6.1114 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -4.6868 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9052 2.7764 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2952 4.0207 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 2.0526 -3.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5205 0.6146 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 1.8109 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5664 0.9715 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 4.5630 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 46 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 36 1 0 0 0 0 7 26 1 0 0 0 0 7 53 1 0 0 0 0 8 30 2 0 0 0 0 9 31 1 0 0 0 0 9 57 1 0 0 0 0 10 34 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 34 35 2 0 0 0 0 35 52 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > 5281879 > 1 > 1 14 32 38 28 39 33 6 15 30 27 36 35 3 24 13 19 9 20 34 11 8 5 21 22 29 31 2 26 17 37 25 10 16 4 23 18 7 12 > 48 1 -0.36 10 -0.53 11 0.42 12 0.28 13 -0.14 14 0.08 15 0.08 16 0.28 17 0.08 18 -0.15 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 0.08 25 -0.15 26 0.08 27 -0.14 28 0.08 29 0.09 3 -0.68 30 0.47 31 0.08 32 -0.15 33 0.28 34 0.08 35 -0.15 36 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 5 -0.16 52 0.15 53 0.45 57 0.45 58 0.45 6 -0.36 7 -0.53 8 -0.57 9 -0.53 > 5.8 > 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 2 11 12 14 15 rings 6 13 20 21 24 25 26 rings 6 14 15 17 18 19 22 rings 6 28 29 31 32 34 35 rings 6 5 23 27 28 29 30 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 36 > 0050985700000001 > 136.7775 > 81.285 > 10050765 1 18410008875247270514 10554248 39 18269539581612684591 10595046 47 18341885282726818363 10675989 125 18338801105086529474 10906281 52 18041003963580577249 1200032 147 17821739355766551880 12061779 8 16952552418707749932 12342043 65 13263495018250065936 13248334 5 18194396698029645562 13540713 5 18191847111375283882 13944108 23 18050294665442878420 14118638 360 18411132571961724151 14294032 229 18193847169553222371 14394314 77 18411141329643634129 14400156 266 17916314832235808138 14664723 55 17896896533065381308 14790565 3 18412542106928821907 14840074 17 17604150418975503692 14849402 71 18190739726539522546 15183329 4 17561085804216492929 15400415 2 18339917126801024451 15439362 3 18411136940381515330 15513586 35 16737215337733135396 1577012 14 18412823586627981933 15840311 113 18335420119868864805 15980000 95 17690281509000268514 16096371 109 16660628632146312666 16993089 31 13326559814401715085 18393751 57 17821445755933693059 19053607 189 18340756118143996552 20691028 202 18408605859380391460 21033648 144 18040709277896660551 21298829 104 18335983150725823980 21424621 283 18411416245418209016 23522609 53 17631178486062709425 23559900 14 17272285739830392711 23569914 152 17342679772664076772 2748736 6 18334851753360841700 3388396 114 16536798694784516652 3418910 222 18261681480185348909 3918712 181 18339069484292204065 394071 54 17167868581993710772 397830 11 16009041621660988689 4058900 60 18334582325741068507 4073 2 18260828224427923355 42767 28 17846784013563788344 44249763 50 17345173696542216704 45377200 153 16199298975755650103 5104073 3 18186516596713151747 513532 50 18202286909987389060 5219985 13 18410853278390458982 54583773 228 18411130343918378229 59682541 52 17489880327959302108 6057620 51 18339910603162492055 6058803 2 18126550247033038767 636775 72 18125434465816289360 9849439 229 18408321116270899418 > 682.17 21.27 5.44 1.4 10.43 3.03 -0.77 -24.07 -5.25 -2.57 0.49 -2.44 -0.93 -3.09 > 1520.016 > 361.5 > 2 5 10 $$$$