60188828 -OEChem-05042418243D 57 61 0 1 0 0 0 0 0999 V2000 -0.1222 -2.1448 1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 3.2145 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -0.6075 -1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 -1.4526 0.2942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 2.4722 -0.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 0.1900 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8691 -0.1070 0.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2894 -0.4598 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 1.6760 0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4820 -1.7316 -0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 0.9286 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -3.8385 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -2.4116 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 -4.8785 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 -4.0783 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 2.1621 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -5.4736 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 1.9679 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 0.6904 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 3.0864 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 1.6286 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 2.8240 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 1.3553 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 0.2494 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.2147 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.0028 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 1.9682 1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 0.8621 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -0.3094 -2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0086 -0.3664 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -0.1379 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 -0.6745 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 0.1749 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 1.9888 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -2.5763 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -1.9716 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -4.2320 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -5.5458 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -4.4672 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 -3.4229 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -4.0973 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 3.4047 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 -6.2507 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -5.8355 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7404 1.2090 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 2.0103 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -0.2297 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 4.0306 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 3.5660 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 3.3774 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 3.0794 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 -0.8573 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6476 2.6363 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6721 0.6698 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 -1.0492 -3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 -0.3757 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 0.6856 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 60188828 > 0.8 > 1 16 14 18 9 19 15 5 17 7 11 12 8 4 13 3 10 2 6 > 31 1 -0.57 10 0.3 11 -0.14 12 0.05 13 0.58 16 0.1 18 0.28 19 -0.15 2 -0.68 20 -0.15 22 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 4 -0.66 42 0.4 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 7 0.44 9 0.37 > 6.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 4 12 14 15 17 rings 5 4 6 7 8 10 rings 6 11 16 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 5 6 7 9 11 16 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396689C00000001 > 105.7333 > 56.05 > 10050765 1 17906169552495018025 10675989 125 18126851499395203064 10764073 3 17679325176445705083 10906281 52 18339938090120035220 10940486 97 18189623924364381140 11014199 57 17689153830744116046 11445158 3 17604725494344125861 12156800 1 16769809075558964014 12553582 1 17111861911779295426 12788726 201 17756438405892498667 13140716 1 18338515231583162409 138480 1 17546164108377360562 140371 6 17762328515732490277 14117953 113 17479468175582228502 14363568 33 17835813997332952771 14659021 117 17980742042065258912 14725015 67 18196929096683155319 14790565 3 18408888408347300681 14844126 61 18191297393809127538 15927050 60 18341610366202131215 15961568 22 17401757528784177154 17913733 40 18268449966307022593 20028762 73 18341057423596388339 20775438 99 16543791533309103975 20775530 9 17398952068793168594 21033648 29 18343293799349571513 21133410 171 17115447295493553154 23559900 14 18273491291255357584 3298306 158 18265341599020622271 3380486 145 17399242335752343091 38695281 34 18410851041029067419 5080951 261 17899665090300768128 5265222 85 18335998497071214876 532947 4 18268435624767674471 5385378 56 18194972842496627073 6669772 16 18269271279147585670 9709674 26 18197781201030143096 > 569.24 8.99 6.21 1.33 6.46 9.56 0.43 -8.34 -0.63 -4.9 -0.14 0.69 0.61 0.66 > 1243.179 > 310.1 > 2 5 10 $$$$