2813154 -OEChem-05231306053D 45 47 0 0 0 0 0 0 0999 V2000 2.2102 -1.9952 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 0.0408 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 0.2020 0.5202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3412 -0.7573 0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 1.6316 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 0.6364 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 1.3161 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 0.5439 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 1.2023 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 0.0711 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 -1.0266 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 -1.5339 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -1.1144 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -2.7094 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -1.8907 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5414 -3.4856 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -3.0763 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 1.0184 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 1.3320 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 1.6583 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 2.3180 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 2.6443 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4676 2.9741 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 1.6057 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 2.6479 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 0.9385 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3763 -0.3529 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 0.3747 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 2.0981 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 1.5005 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -0.2016 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 0.9112 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 2.1851 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 -0.2311 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 1.0222 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0739 0.0891 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 -3.0976 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -1.5931 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -4.4094 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 -3.6820 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 0.8503 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 1.4025 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 2.5781 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 3.1554 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0298 3.7426 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 2813154 > 0.8 > 1 9 38 63 51 57 65 64 7 39 47 62 60 48 58 3 49 34 4 46 45 2 43 21 61 37 50 17 53 25 29 54 30 5 22 13 56 32 59 8 33 18 15 10 42 26 16 14 20 28 35 44 6 52 41 31 11 36 24 12 55 19 23 40 27 > 30 1 -0.57 10 0.33 11 0.57 12 0.12 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.81 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 8 0.27 9 0.27 > 7.2 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 6 12 13 14 15 16 17 rings 6 18 19 20 21 22 23 rings 6 3 5 6 7 8 9 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002AECE200000001 > 64.7081 > 35.522 > 10498660 4 18342740710904259664 105312 117 18342458127472376684 10615611 76 17604160332123590980 10670039 82 18336551624628900790 10871710 139 18261111932491734799 11101153 10 17974290133830756620 11370993 144 14201938109140157400 11796584 16 12534481399510518533 12107183 9 18191009116015929930 12390115 104 18271817804333939953 12422481 6 17604700076643122020 12788726 201 18263910202702195507 14142880 1 18260259768252172559 14251764 30 13325703315901685237 14251764 75 18339368439896189721 14294032 229 18412269454315934603 14848178 5 11095879337666988172 14950920 106 15357700794738270848 15163728 17 18269562654292821887 15342168 16 18195809566555366281 15513586 35 17606981747348495044 15575132 122 18335702784298451495 16988056 13 16823606770877933877 18785283 64 17976819788000775019 20101258 96 17975703006388552131 20645477 56 18271533077698071827 21033650 10 18263946461115878838 21302155 148 18259988149692987381 22122407 14 16081357605242073846 22393880 68 18201730569899433078 22907989 373 18341317973112696679 23557571 272 18058736934859005928 23559900 14 17987799588863143694 249057 25 17823124796209835504 283562 15 18337663239422698147 3057174 1 18057597673272619487 3268164 11 18199463436398243270 350125 39 18411701028194964513 38570 142 17130165108733413137 46194498 28 17558837436614478872 474 4 17983004554144558907 508706 21 18270392918610484976 5252454 2 18409725132115630432 59755656 520 17631755801848357315 6034566 193 18337674118658943173 6327066 14 18335696096992634925 633830 44 17701261317929253961 7808743 9 18408603664778567304 7970288 3 9078814291250049641 9862522 239 18113612361631455669 > 451.63 12.87 3.96 1.36 16.53 1.83 0.18 -12.23 1.24 -6.01 1.24 0.49 -0.51 -0.25 > 961.085 > 249.8 > 2 5 10 $$$$