60159560 -OEChem-04232402193D 56 59 0 1 0 0 0 0 0999 V2000 -1.9217 2.0376 2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -1.6757 -2.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.6747 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 -0.7884 -0.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 1.2943 0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -2.0162 0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 2.2109 2.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 1.2029 0.7562 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4095 1.9419 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -0.3129 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 1.3056 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3742 -0.2062 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 1.4929 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -1.5195 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 1.7500 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -2.2466 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 1.7293 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -1.9666 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -2.7522 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -2.1923 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -2.9779 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -2.6979 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 1.7963 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.6440 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 -1.8940 -1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -3.5178 2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 1.7783 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 1.6261 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 1.6931 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 1.5863 -2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 1.5385 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 2.9918 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 1.9414 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0654 -0.5198 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 -0.8503 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 1.7655 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 1.5225 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -0.4515 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 -0.6346 -2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -2.2131 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -1.5494 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -2.9681 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -2.8723 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 1.8563 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 1.5937 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -2.8130 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -1.1722 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7373 -1.4674 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -2.6956 3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -4.1686 3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -4.1186 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 1.8286 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 1.5593 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 1.5831 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 2.4619 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 0.6469 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 14 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 15 2 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 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 60159560 > 1.2 > 2 92 71 38 46 94 14 67 61 54 77 57 11 49 28 89 84 52 41 59 5 21 86 43 53 4 44 82 17 26 64 70 7 8 12 60 93 20 23 34 56 83 47 19 75 63 6 80 37 32 42 55 78 66 29 45 33 65 1 73 25 13 40 15 58 85 27 9 62 76 95 90 31 3 81 18 48 68 39 50 35 91 16 74 88 79 51 24 10 87 72 22 69 36 30 > 36 1 -0.02 10 0.3 12 0.3 13 0.3 14 0.69 15 0.46 16 0.12 17 0.05 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.66 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 52 0.15 53 0.15 6 -0.55 7 -0.41 8 0.18 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 5 7 15 cation 5 1 5 7 13 15 rings 6 16 18 19 20 21 22 rings 6 17 23 24 27 28 29 rings 6 4 8 9 10 11 12 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0395F64800000002 > 78.0422 > 40.597 > 10190108 129 18047479113182390203 11578080 2 17894900794806364391 12035759 4 18271808977748904322 12156800 1 13248267039069786457 12166972 35 17974550421997533607 12422481 6 17975374037773531464 12788726 201 17274272621597462705 133893 2 18117568327063882264 13941206 138 18041846237323165234 14117953 113 16827557311850795061 14251740 79 18269569376017263052 14713325 29 17824271620538091515 14725015 67 17691388029402320027 14931854 50 18272652363566314717 15463212 79 17826504754271278120 16752209 62 18194963169923762344 17138139 8 18201146775772943772 17909252 39 17632305587763984990 18336668 15 18050820279002918826 20642791 178 18194951951754054369 20691752 17 17968095291961422583 20905425 154 18272082851008326999 22393880 68 18131625712237716389 23559900 14 17772744975018140175 244849 19 16951704488704332889 3298306 158 18410848893508613073 445580 44 17252835305429456322 463206 1 18342455911253668265 469060 322 17898306132609689067 513532 50 16557314220438520005 5282940 2 18409448046611223066 5895379 119 17631168585007797154 59755656 215 18198626716887522759 6287921 2 17343503301993062071 > 579.85 8.75 4.28 2.36 1.59 2.89 0.15 -5.35 -4.34 -3.44 1.63 -0.56 0.26 -1.86 > 1247.409 > 320 > 2 5 10 $$$$