231714 -OEChem-03192405173D 52 56 0 1 0 0 0 0 0999 V2000 0.0068 0.9908 -1.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 -2.7664 -0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6263 2.3583 -2.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 -0.9298 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 -1.3988 0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -2.2112 -1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 0.4601 0.6879 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7156 0.9254 -0.6135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9254 -0.6544 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 1.7937 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -0.2516 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 2.1964 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 0.0917 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -1.7585 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 -0.9303 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 2.5941 2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 3.4230 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 0.8762 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -1.0521 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -2.0565 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -2.4676 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 3.8465 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 4.2580 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 1.7462 -2.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8387 0.5362 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 -1.3923 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -0.5981 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 1.7235 -4.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 -2.3268 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5515 -3.1678 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -1.7761 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4319 -2.0818 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -2.0661 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 -0.6020 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 2.2701 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 3.7458 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 1.7740 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -1.6863 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -3.3438 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 4.5123 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 5.2354 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 1.1611 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 -2.2737 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 2.3370 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 2.1379 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 0.6993 -4.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6101 -3.0807 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4926 -2.8137 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4014 -4.2088 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6633 -2.5952 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 -2.7362 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 -1.1555 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 29 1 0 0 0 0 3 24 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 29 2 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 21 2 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 25 1 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 231714 > 1 > 1 27 25 40 23 35 14 20 30 18 31 9 36 15 17 41 26 24 22 34 12 37 3 33 8 10 38 19 39 4 13 32 21 6 5 29 7 28 11 16 2 > 43 1 -0.41 10 -0.11 11 -0.11 12 -0.11 13 -0.11 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 0.08 28 0.06 29 0.66 3 -0.57 30 0.06 31 0.66 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.23 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 0.32 8 0.47 9 -0.11 > 7 > 7 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 10 12 16 17 22 23 rings 6 13 18 19 25 26 27 rings 6 7 8 9 10 11 12 rings 6 9 11 14 15 20 21 rings > 32 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0003892200000001 > 102.9785 > 35.572 > 10764073 3 16341762499016997547 107951 10 17483961480262108460 11115154 58 18336828693243569563 11578080 2 18190999365818214365 11763715 3 18267607812787108012 12082328 90 18129666289167033606 12156800 1 17983890867664499229 12516196 113 18271240646180810866 12760667 363 18411423916441309682 12788726 201 18411992350856484201 131258 43 18120400841559140604 13134695 92 18195526132841024859 13540713 5 17898001335998154250 13583140 156 17274250640333980194 14068700 675 18409169926441859286 14347332 77 18340487777499101322 14713325 29 18058168323943555234 14955137 171 18268433606423644083 15042514 8 18272093764472766657 15131766 46 15911051028528161976 15219462 58 17913462698529941170 15475509 8 17822285804149881647 17980427 23 16916516968594026689 17980427 26 17194023979164639005 1813 80 17988092208609197539 18365409 1 18265333894567335525 20642791 239 16805892908320188522 21424621 283 11097844194699728959 21716022 299 17826537722308036278 21756936 100 17840868478324934872 23352939 185 17822575000818225532 23419403 2 18051377907539800077 244849 19 17981573221886455909 25222932 49 15395961956907632719 283562 15 18408885109833185698 3380486 77 17701275847756455667 3388396 114 16951434138009080494 3552219 110 18262252091658630928 437815 12 18341330080456848259 463206 1 18267298914355139298 469060 322 17313681334017352192 497634 4 18335424522326550020 5081480 168 17387397146683991527 54076057 255 15647595853501964343 57527293 21 16988275499310492172 59444896 2 17899452802878771941 59755656 520 17981605962010833088 6086070 43 18269537473833449571 70251023 43 18341896324739486506 77188 2 18271524320376124849 > 623.33 11.64 4.7 2.54 11.29 3.38 -2.74 -18.5 -1.06 -4.83 1.33 -0.26 2.59 0.11 > 1395.701 > 329.1 > 2 5 10 $$$$