69369391 -OEChem-04262420223D 50 53 0 1 0 0 0 0 0999 V2000 1.1233 0.7991 3.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 -2.6035 1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 -2.0915 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 1.5276 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 2.8970 -0.8993 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 2.1631 -1.4871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 0.1625 0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9430 1.1228 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 0.8932 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 1.7761 2.3614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7797 2.4456 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -0.5057 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 1.7283 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 0.0907 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 -1.7164 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 0.7345 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 1.0062 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 -0.5237 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 -2.3309 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -0.4787 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -1.7345 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 3.0455 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 0.0352 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -1.4312 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 -1.1737 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 -2.7851 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 -3.0523 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -0.6319 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 0.5700 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 1.9015 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 1.6888 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 0.1762 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 2.5240 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 3.3438 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 2.7525 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 0.3932 3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 1.0441 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -2.1903 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4481 -0.0565 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 -3.2732 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -0.6361 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 -2.2121 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 3.9754 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 0.2199 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -3.7713 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -2.0515 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 -2.7991 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7614 -3.7164 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -3.6521 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -2.5563 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 36 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69369391 > 0.8 > 1 19 30 32 3 14 21 26 23 16 4 17 27 7 28 15 10 11 13 18 25 24 12 9 31 20 8 22 6 29 5 2 > 34 1 -0.68 10 0.28 11 0.37 12 -0.14 13 0.41 14 -0.15 15 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.47 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.36 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 0.14 9 0.37 > 5.2 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 4 5 13 cation 3 5 6 22 cation 6 12 14 15 18 19 21 rings 6 16 17 20 23 24 25 rings 6 4 7 8 9 10 11 rings 6 5 6 13 16 17 22 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 04227E2F00000001 > 116.6118 > 50.927 > 10319926 262 10231755587635220452 10577160 103 18116449205675859340 10693767 8 18124014983609826263 10928967 22 18412824694065510127 11582403 64 16182611553640394225 11796584 16 18267862770972934334 12363563 72 17489021544832472028 12422481 6 14260812584578613947 12549972 3 17702359807017762921 12553582 1 17968938729397119307 12623949 98 17843686801109147327 12633257 1 16630529565380652038 12714826 92 18343306925001008364 12788726 201 17894908546858206353 13103583 49 17202505375547898755 13402501 40 18413673508446547886 13533116 47 17630609140301850387 13544653 18 17274535426503934528 13617811 41 17894622635375847917 13631057 29 18340778066001618646 13941206 138 17532097094045481451 14022347 108 17896027909961981185 14251740 79 18264217902558706946 14251751 18 18338229380662784130 14251757 5 18113629987997967742 14395042 70 12917392182303702602 14910302 57 18409721863645297220 14932701 244 15432886606820490458 15475509 8 18335419097972713543 16752209 62 17895176823537540449 17909252 39 18117298040904349452 20693207 138 18413102853627615996 20775438 99 17620172661504013679 22393880 68 18188779340815293006 23557571 272 18335128847676820872 23559900 14 18409720759918362692 2838139 119 11674881138704166166 3117164 225 11527122036261117956 312425 83 17677625155285079646 44062 13 18339079281000868895 484985 159 17700995244399655914 574716 61 16515407348252605278 6823239 73 18411971477668788648 70634741 139 18336279951263906030 9658208 31 18194383521270109949 9709674 26 18336821008708339409 9862886 166 18338517444272288190 > 523.1 11.01 3.66 2.16 5.99 0.4 -1.02 9.51 6.32 -2.92 -0.01 1.41 -0.61 2.5 > 1139.971 > 281.4 > 2 5 10 $$$$