125273135 -OEChem-12282204233D 40 42 0 1 0 0 0 0 0999 V2000 4.5794 -2.4237 0.1726 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -0.0644 -0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 3.8771 0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 3.3623 0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 -1.0942 -0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2787 -1.3455 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 -0.3082 -2.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 -2.8701 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 -2.0326 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -3.4722 -0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 0.7346 0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9776 2.2021 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 0.1803 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 1.7049 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 2.7028 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 0.3806 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 2.0870 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 0.1903 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -0.5568 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 -0.3412 1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4885 -0.1771 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 1.1404 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 -0.3214 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 -0.8526 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0188 -0.8428 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8905 -1.8596 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 0.6378 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 2.8057 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 2.3538 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 0.5839 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -1.5780 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 -0.3557 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 1.4298 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 -1.2411 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 3.9136 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 0.0891 -2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0350 -1.0771 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3435 -2.7225 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8864 -2.2168 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4034 -3.6662 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 4 35 1 0 0 0 0 5 21 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 23 1 0 0 0 0 7 36 1 0 0 0 0 8 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 125273135 > 0.8 > 1 7 12 25 29 13 24 5 16 14 21 15 28 3 19 9 26 8 6 11 18 4 10 27 22 2 23 20 17 > 34 1 1.67 10 -0.65 11 0.42 12 0.06 13 -0.14 14 0.09 15 0.42 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.45 4 -0.53 40 0.5 5 -0.27 6 -0.36 7 -0.53 8 -0.68 9 -0.65 > 4.6 > 12 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 13 18 20 23 24 25 rings 6 14 16 17 19 21 22 rings 6 2 11 12 14 15 16 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 27 > 0777842F00000001 > 82.7536 > 60.987 > 10411042 1 18339365158941328710 11796584 16 17603577526061534954 12107183 9 18127145091207541385 12166972 35 18040443182701763431 12236239 1 17345767420590480313 12422481 6 17203050655900161743 12553582 1 18342182133322484686 12616971 3 17918275376841211479 12760667 363 18336550404246551090 13009979 54 17845664659255332072 13073987 5 18340774827390601193 13134695 92 18340768234051695581 13140716 1 17765994283104392704 13533116 47 18340492261048695899 13540713 5 18267888115559929032 13544653 18 18409172094967846628 13782708 43 18040434425939134507 13911852 28 18339365171230605939 13955234 65 18198903806381026856 14866123 147 17906456528300844753 14910302 57 17531241799096298791 17349148 13 17846501456513222631 17492 89 18194686969441587470 1813 80 18129962120985070837 18222031 100 18131350782980536206 18681886 176 15338005350239978736 200 152 18130791204851086321 20028762 73 18273497857722536486 20645477 70 18335420200776975728 21033650 10 16153705367486887677 21065201 7 16950558909161926449 21267235 1 18271537471655363364 21279426 13 18187919543938875397 21478907 32 18339364058755117369 21703447 108 18409438181599215776 22061861 79 18186798084943911799 22393880 68 17749380452092053411 2303208 19 17822014242115776611 23559900 14 17894630361583870652 23569914 152 17689118281800974751 3004659 81 18040436564473943690 312425 54 15554448474695796519 314194 84 18342457079669141999 3411729 13 14763495122730858745 3421961 26 18412265055815996272 345986 75 17846787299118622801 34797466 226 16733552735857352461 4073 2 18046352100456180299 46194498 28 17459191944351834829 463206 1 18408606976072291243 465052 167 18341900683920535422 5104073 3 18201721730102357793 5309563 4 18339647720186692746 70251023 43 18336550434601375368 7064713 232 16559034878594515583 76465 3 18339081489025378680 7970288 3 18411420566224757350 8863177 126 18188780568844195283 > 486.09 14.33 3.65 1.19 11.79 0.92 0.18 -13.92 -0.42 -6.27 -0.68 1.47 -0.35 0.51 > 1051.866 > 268.3 > 2 5 10 $$$$