70676562 -OEChem-05092407503D 55 57 0 1 0 0 0 0 0999 V2000 -0.1082 3.6499 -0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 2.6410 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4527 -2.0527 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -0.8965 -3.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 1.2798 -3.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -0.2063 0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 -0.0612 2.9556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 1.5641 4.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 1.2306 0.7559 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0402 1.3058 -0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9714 0.1848 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 0.8413 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.3482 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 0.1940 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 2.5885 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -1.0686 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 -0.3713 -1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -1.0155 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 0.9051 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 1.2408 3.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 -1.8225 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.0983 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -2.3295 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 -0.6440 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 -1.2655 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 0.1380 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8661 -3.1657 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 -1.4803 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 4.9396 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -2.7411 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2295 -3.4385 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -0.5906 -4.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 2.2414 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 1.3435 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7607 -1.2281 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -1.4847 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 1.9657 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 0.2311 3.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -0.4271 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -2.8737 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 0.5377 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 -2.6823 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 0.3395 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -4.1486 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 -1.1489 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 5.6962 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 5.0594 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 5.0739 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8684 -3.3922 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -3.5928 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7164 -3.9251 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2123 -3.9126 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7915 -1.4986 -4.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -0.2702 -5.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 0.1828 -4.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 26 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 20 3 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 26 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 27 30 2 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 70676562 > 1 > 1 4 2 3 > 44 1 -0.43 10 0.2 11 -0.04 12 -0.07 13 -0.14 14 0.2 15 0.66 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.49 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.71 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 -0.15 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 6 -0.3 7 -0.9 8 -0.56 9 0.28 > 7.6 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 6 13 18 19 21 22 25 rings 6 16 23 24 27 28 30 rings 6 6 9 10 11 12 14 rings > 32 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 0436705200000001 > 121.1118 > 50.771 > 10369192 42 17771315808378123344 11115154 58 17749392534235945053 11578080 2 17096900582071841525 11763715 3 18046656463287204884 12633257 1 15913038859135310587 12930653 34 16126980560262323056 13004483 165 18262795147196735298 13009979 54 18129679546570267337 131258 38 17984117521199317030 13149001 5 15503244286745687954 13583140 156 17840003171495677706 13965767 371 12750975299170280363 14068700 675 18342741822968661930 14537116 161 14925874226629284983 17909252 39 17463155748284433619 17980427 26 17978230783288383252 19319366 153 17697032909161126434 20600515 1 18200043828319335513 20626108 58 18341614836661595675 229495 10 18057859451608490088 23419403 2 17916001517501098432 23559900 14 18337383963663843811 24941158 1 17900517263130142381 25222932 49 17333940145709771455 3027735 51 15648176244837136346 3380486 77 18270417048000693083 46194498 28 16950847032769792839 463206 1 18186813473458695619 484985 159 17538553310713293810 5081480 168 16226053301525048039 6669772 16 17689733268919095372 > 614.26 8.24 4.06 3.81 2.1 2.94 2.26 -11.35 -1.67 -0.02 0.27 0.6 1.1 -1.2 > 1322.817 > 332.6 > 2 5 10 $$$$