44297317 -OEChem-03192407193D 47 50 0 0 0 0 0 0 0999 V2000 -0.9609 -2.8826 0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 1.1490 -0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -3.1576 -1.7535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 -0.1488 0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 0.5066 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -0.4242 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -1.5072 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -1.6947 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 1.9435 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 0.3902 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -0.0917 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -2.3734 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -0.4346 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -1.8607 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 2.7855 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 2.4815 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 0.2220 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -0.0831 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 0.1288 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 4.1657 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 3.8616 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 0.5443 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 0.2392 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 4.7037 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 0.5529 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -3.5694 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 -0.5663 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -4.8801 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 1.4615 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -3.4396 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -2.5263 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 2.3816 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 1.8384 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 0.2199 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 -0.3254 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 4.8212 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 4.2806 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 0.7886 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 0.2461 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 5.7783 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1396 0.8040 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 -1.3768 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 -0.9513 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8597 0.1566 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -5.5043 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 -5.3989 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -4.7032 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 19 2 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 44297317 > 0.8 > 2 10 5 11 9 8 4 6 1 3 7 12 > 41 1 -0.21 10 -0.18 11 0.05 12 -0.11 13 0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.49 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 0.06 28 0.06 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 5 -0.2 6 -0.05 7 -0.2 8 0.06 9 0.05 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 11 17 18 22 23 25 rings 6 4 7 10 12 13 14 rings 6 9 15 16 20 21 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A3EC6500000002 > 82.139 > 35.623 > 10670039 82 18190199901491142284 10930396 42 18049406436510742792 1100329 8 18338801241934665120 12236239 1 17917429783727506075 12788726 201 18261665966267311696 13004483 165 18261105254002498008 13140716 1 18337673139374147170 13383668 90 16917077628728966916 133893 2 17100853519757681812 13757389 114 18270418151411422172 13911987 19 18335414639015971495 13965767 371 16837166047704625761 14068700 675 17843102956266632759 14790565 3 18340212881789854345 14840074 17 18338248093170628588 14955137 171 18263945369424033147 15042514 8 18410575106623920322 18681886 176 18341322388634294115 20510252 161 18267582408181951624 20600515 1 18201170935096222440 20642791 105 17976241462327951160 20739085 24 18050318927792268321 21033648 29 18201712955858595313 21641784 216 18115605737774647220 22113638 7 18410578426316648197 23558518 356 17756153280019584712 23559900 14 17980748656626442859 266924 87 18122054300171726541 283562 15 18265893545077946753 3178227 256 18336559295794211851 3380486 145 18263369238400694216 34934 24 18335419080102196162 350125 39 18121787123605082018 352729 6 17690550893406001544 4409770 3 18189037729562254116 469060 322 18262531281718450464 5080951 261 17342899799771016934 5171179 24 18128512973266200377 59554788 170 18267031561351483294 6004065 56 18411411826725081797 81228 2 17468217552147765681 9981440 41 16972462069449823129 > 553.64 8.57 5.75 1.22 7.43 0.84 -0.12 -1.07 1.31 -2.24 -1.53 -0.85 0.38 -0.66 > 1230.246 > 294.2 > 2 5 10 $$$$