69872174 -OEChem-04192416263D 81 85 0 0 0 0 0 0 0999 V2000 1.6298 1.7680 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 1.2640 -1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 -0.0395 -0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 2.5963 -3.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3437 2.5304 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -0.9911 0.4122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -2.0045 0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 -0.0117 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 2.1368 1.1837 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 3.5329 3.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 -3.8487 1.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 -3.8266 1.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0056 -1.8548 -2.5693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -1.0799 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 -0.6929 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 -2.1868 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -1.7873 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -2.6096 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.3275 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 3.6064 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 1.5391 2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 4.1099 2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 2.0688 3.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -0.4006 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 -1.9187 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -2.5888 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 0.5737 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -1.7518 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 -0.6246 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3253 -1.9292 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 0.0110 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -4.3892 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 0.1966 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 -2.1288 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 -0.6423 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -1.1546 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 1.4304 -2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 0.1637 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9949 -1.5410 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 2.4455 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2256 1.4150 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 3.5554 -3.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0364 3.7311 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -0.1491 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -1.3082 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.6350 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.2538 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -2.1667 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -3.1699 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -2.7250 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -1.4853 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 3.9732 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 3.9555 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 1.7988 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 0.4494 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 3.8640 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 5.2012 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 1.6706 4.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 1.7300 3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 3.8641 4.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 1.6353 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -2.5429 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -0.1003 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 -2.4357 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -5.3864 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1069 0.9670 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 -3.1860 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 1.7993 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 0.4875 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0922 -0.7056 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9306 0.2865 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 2.1149 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 3.4071 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9915 1.5720 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7083 1.3107 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 3.6293 -4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 3.2426 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 4.5377 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 4.5517 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7948 3.9447 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5011 3.6611 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 31 1 0 0 0 0 2 37 1 0 0 0 0 3 35 1 0 0 0 0 3 38 1 0 0 0 0 4 40 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 43 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 60 1 0 0 0 0 11 18 2 0 0 0 0 11 32 1 0 0 0 0 12 26 1 0 0 0 0 12 32 2 0 0 0 0 13 39 3 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 25 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 33 1 0 0 0 0 27 61 1 0 0 0 0 28 34 2 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 35 1 0 0 0 0 30 64 1 0 0 0 0 31 35 2 0 0 0 0 32 65 1 0 0 0 0 33 36 2 0 0 0 0 33 66 1 0 0 0 0 34 36 1 0 0 0 0 34 67 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 41 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 69872174 > 1.4 > 15 5 8 16 6 13 2 10 12 1 9 11 14 3 4 7 > 50 1 -0.57 10 -0.9 11 -0.62 12 -0.62 13 -0.56 14 0.27 15 0.27 16 0.37 17 0.37 18 0.41 19 0.69 2 -0.36 20 0.3 21 0.3 22 0.27 23 0.27 24 0.12 26 0.31 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.47 33 -0.15 34 -0.15 35 0.08 36 0.07 37 0.28 38 0.28 39 0.48 4 -0.56 40 0.28 41 0.28 42 0.28 43 0.28 5 -0.56 6 -0.55 60 0.36 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.84 8 -0.17 9 -0.66 > 15.4 > 15 1 1 acceptor 1 10 cation 1 10 donor 1 13 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 11 12 32 cation 3 7 11 18 cation 6 11 12 18 25 26 32 rings 6 24 27 28 33 34 36 rings 6 25 26 29 30 31 35 rings 6 6 7 14 15 16 17 rings 6 9 10 20 21 22 23 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042A2A2E0000000F > 165.2554 > 76.31 > 10670039 82 17748828510039611446 10864689 126 18411697656571972433 11093857 5 18189878843458456700 11411753 29 18266470986304415771 12758862 11 18260278464830302894 13782708 43 18128263487284985846 14068700 675 16845301501831876858 14068700 686 17336460213375134602 14117953 113 18113614591373311583 14279260 333 17773886285679123462 14394314 77 17968664818211479061 15001296 14 17314233443658104228 15131766 46 16627970001117374545 15183329 4 18410019814692159154 15297060 5 18188495679162164927 15419008 47 18410580587170456212 15975801 100 17458902613959210316 21033648 29 18268705193894665426 23559900 14 18338520858249419578 244849 19 18271230717039101460 4144715 1 18118692259807417507 508180 173 18409739469465570810 6086070 43 18272094907182448554 6697151 62 18060695088218093322 > 815.73 21.62 5.43 2.97 5.53 1.51 -0.65 2.48 8.83 3.03 -2.32 -4.87 3.24 8.16 > 1732.535 > 448.3 > 2 5 10 $$$$