56593278 -OEChem-04192418153D 55 59 0 0 0 0 0 0 0999 V2000 -4.7400 -0.8983 1.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -4.0922 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -0.0777 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 1.7404 -0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5301 -0.8124 -0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 1.3852 -0.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 3.6314 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 4.4954 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 4.2738 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 2.1558 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.4033 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 0.3128 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -0.3522 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.6729 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -1.3245 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -0.5010 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 0.0546 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -0.1258 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -1.8938 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -0.8192 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 -0.1768 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -2.7437 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 0.6185 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -2.2054 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 0.5167 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 1.3120 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 1.2612 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 -0.8921 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -4.5730 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 4.0699 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 4.0316 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 5.4711 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 5.1007 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 3.6628 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 1.3270 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 0.3232 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -0.7998 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 0.5976 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -0.3229 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 -1.6541 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -2.3009 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 -1.5034 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -2.2746 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9408 -0.4233 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 0.6928 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -2.8570 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8524 0.5247 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 1.8924 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9507 1.8018 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6847 -1.5149 3.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 -1.3500 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1291 0.1120 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -5.6666 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -4.2964 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 -4.2591 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 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 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 56593278 > 0.8 > 3 53 35 23 11 37 49 8 54 40 20 44 26 32 5 39 30 42 48 14 16 43 10 27 50 15 46 12 36 6 47 24 52 19 29 55 9 22 57 56 41 1 34 33 45 28 21 25 51 18 38 17 4 13 7 31 2 > 40 1 -0.36 10 0.59 11 0.41 12 0.37 13 0.37 14 0.37 15 0.37 17 0.31 18 0.1 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.84 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.62 7 -0.07 8 -0.2 9 -0.2 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 5 cation 3 3 4 11 cation 3 4 6 10 cation 6 16 17 19 20 22 24 rings 6 18 21 23 25 26 27 rings 6 3 5 12 13 14 15 rings 6 4 6 10 11 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8B7E00000003 > 137.6598 > 45.848 > 10411042 1 18051410665798887134 1100329 8 18268424823789847962 11135609 201 17768246069711091697 11370993 144 18334578997863704085 11545043 162 17749113275177106355 12128747 34 18115022983784409421 12166972 35 18060130999222385433 12236239 1 17632571630596120663 12342043 65 17896059705705600699 12616971 3 17846787316751840625 12730499 353 18263654007712402488 13583140 156 18408323263934181495 13782708 43 17749394749769494771 13785724 45 17912094840992203630 13878862 14 18265309812073699477 13955234 65 18411140259836970906 15081414 286 18341618066720023990 15131766 46 17985831669345025041 15348495 7 18261117391748524555 15439362 3 18196090169965491476 15927050 60 18052820549253960630 17349148 13 17346315960395750327 17844677 252 18411422800160885869 17913733 40 18195253432087173448 20511986 3 17559935736422972780 20832881 197 18188205377927570498 21033648 29 17894907469048768297 2132832 1 18059857208116650480 21585480 29 17759826010441511267 21792961 116 18189054188805652646 22033318 11 17627822745956059073 22122407 14 18271816692391805601 23559900 14 18410569574331068090 3178227 256 18408892854223163698 394071 54 18131071506979965238 4144715 1 18187938261617438993 46194498 28 17748835094377203926 495365 180 18338793532974965960 5104073 3 18263358251779321273 57724786 102 18343306972472865713 6443956 14 18409728422814595796 6697151 62 18119505679379006734 7399639 24 17902238041534846907 79837 15 17545309139792887056 9777508 108 17619628420870121344 9896288 288 17113519976422044128 9981440 41 17978780534938912664 9995097 60 18333732412127263011 > 565.14 13.89 4.91 1.43 17.4 1.43 -0.3 1.54 -1.17 -10.89 -0.9 2.96 0.1 2.18 > 1233.544 > 307 > 2 5 10 $$$$