69667016 -OEChem-03282406273D 58 61 0 1 0 0 0 0 0999 V2000 -7.6227 1.0471 -1.2332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.9070 -1.4665 0.3491 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -0.8914 -1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 0.7788 -1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.6116 -1.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2299 0.3937 1.1591 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8686 3.0750 0.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -0.4159 0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 1.8970 0.9621 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 -1.0865 1.1126 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9113 -1.4768 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1642 0.5298 -1.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3572 0.9290 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -1.6875 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 1.2173 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -2.9828 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3647 0.8557 1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 0.7398 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 -0.4566 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9722 1.9181 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 1.9319 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 0.7173 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -0.4718 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.7707 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 2.9955 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -1.9294 -2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4665 -0.6520 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 0.1965 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0204 -1.7353 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6596 -0.0381 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3940 -1.9698 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2136 -1.1213 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 -1.4951 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -1.1453 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 0.8107 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 0.5483 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 2.0234 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -1.2808 3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -1.4960 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 -2.7757 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 2.3037 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 0.9982 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -3.5261 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 -3.1955 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 -3.3852 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 0.6370 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4637 1.9459 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3109 0.4087 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 2.8512 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -1.4183 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 -1.2072 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 3.9198 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -2.8728 -3.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -1.1504 -3.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -2.0525 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 1.0348 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -2.4040 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8088 -2.8187 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 32 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 7 25 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 51 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 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 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 M END > 69667016 > 1.4 > 1 7 16 72 66 33 54 29 84 31 61 21 70 52 73 56 53 25 41 42 85 64 18 46 59 50 4 49 74 22 39 19 81 80 65 13 82 37 68 67 26 23 28 27 43 77 55 60 14 9 62 24 71 34 32 30 38 58 2 78 63 48 76 45 17 83 20 5 57 15 36 40 47 11 75 35 8 12 6 69 10 51 3 44 79 > 36 1 -0.18 10 0.27 11 0.28 12 0.28 13 0.27 15 0.28 17 0.27 18 0.08 19 0.08 2 -0.18 20 -0.15 21 0.31 23 -0.15 24 0.41 25 0.47 26 0.28 27 0.1 28 -0.15 29 -0.15 3 -0.56 30 0.18 31 -0.15 32 0.18 4 -0.36 49 0.15 5 -0.36 50 0.15 51 0.4 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 -0.62 8 -0.6 9 -0.62 > 7.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 7 9 25 cation 3 8 9 24 cation 6 18 19 20 21 22 23 rings 6 27 28 29 30 31 32 rings 6 3 6 10 11 12 13 rings 6 7 9 21 22 24 25 rings > 32 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 042708C800000001 > 121.2668 > 56.002 > 10 15 18131068264405932616 10939801 23 18269837670061024084 11135609 201 16701726238526574008 11411753 29 16557925420339978860 11719270 70 18413393133250607511 11796584 16 17168150086665543939 11828422 8 15577845141652551381 1200032 147 14692276388527302770 12166972 35 17894920658640055949 12202916 173 18413109477042602271 12838862 33 18060131051621660815 13540713 4 17700990846073557725 13782708 43 17822297950412307515 13811026 1 18409445873790300687 13914758 101 17240481382217027533 14537116 161 10881399833387814986 14840074 17 17775565338497231719 14849402 71 14620507977871890811 15119646 104 16515676728443135872 15183329 4 17894355462275787293 15188451 53 18187081750390736744 15475509 8 13623525727686509206 15840311 113 12535352306855401290 16728300 4 18116418272561841866 19841028 212 17604139338703620426 21223535 225 14707197791833912055 21307412 95 13406795493700137392 22149856 69 17702966759337742963 22224240 67 17275387628881134167 23559900 14 18335420218801285977 3886686 26 17473258782859385570 4098825 35 17385438813627308693 439807 62 17968950811588970779 474113 269 17895464847991549314 5104073 3 18129951053117774848 5758199 1 16056884645535114239 59682541 52 14707200020114660840 6081469 158 17530960316093857847 6438161 24 18187080689618152267 6441014 3 17183622096961452306 6523845 18 17275110505750786398 9689198 14 11600005470367376771 9962374 69 18200592644490382319 > 624.75 23.71 2.77 1.79 17.14 0.39 0.3 -10.08 -7.51 -0.09 -0.49 -2.52 -0.71 0.41 > 1322.03 > 352.4 > 2 5 10 $$$$