9822240 -OEChem-04242412163D 48 51 0 0 0 0 0 0 0999 V2000 -5.4356 -2.9992 0.3265 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 -0.0456 2.6118 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 -2.1225 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 3.8573 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.0884 -2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 1.5217 0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -0.4078 -0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 0.7111 0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 0.9519 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 2.8342 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 0.4996 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -0.6984 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 3.7743 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 1.6922 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 3.1593 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 -1.4124 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 0.5174 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 -1.8847 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 1.1343 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 -0.6812 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -1.8678 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -3.1253 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 0.1267 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -3.8395 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 -0.2365 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -0.0695 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -0.8134 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -0.6463 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -1.0182 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2201 2.7830 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 3.2250 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 4.0190 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 4.7070 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -0.9541 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 -2.1172 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 1.4244 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 -2.8124 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2934 -0.6993 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 0.8243 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 -2.6641 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -3.8434 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -4.6178 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -3.1335 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -4.2984 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 0.1897 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 -1.1036 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7485 -0.8071 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -1.4677 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 15 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 39 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 9822240 > 0.8 > 1 28 31 14 15 9 20 34 29 24 2 4 19 33 27 25 11 35 3 13 7 5 30 10 21 23 26 8 22 12 18 36 16 17 32 6 > 36 1 -0.19 10 0.37 11 0.1 12 0.1 13 0.06 14 0.03 15 0.49 16 0.65 17 -0.15 18 -0.15 19 0.62 2 -0.19 20 -0.15 21 0.19 22 0.28 23 0.12 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.55 9 0.2 > 6.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 5 6 7 9 11 12 rings 6 11 12 17 18 20 21 rings 6 23 25 26 27 28 29 rings 6 6 9 10 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0095E02000000001 > 107.7005 > 50.995 > 10616163 171 18338235938745210966 1100329 8 18194684993324290183 12236239 1 17967257472954924388 12422481 6 18129676218134168699 12553582 1 18409160017503654533 12596602 18 18040715874934570496 12788726 201 18334306348506891792 12839892 36 18411981338697759799 13140716 1 18270689787262044833 13583140 156 17916287352180661912 13782708 43 17774726364181681566 14117953 113 18341897390260673487 14178342 30 18266744588621325004 14787075 74 17968099741294626027 14955137 171 18411141367548233619 15042514 8 18338802195428467476 15685185 35 17246131979359256108 17349148 13 18186527613367399807 1813 80 17822001056002227692 18608769 82 18343588434723118558 19315092 285 16226867987674277034 19319366 153 17682126809102828460 20028762 73 18129381664829938447 20905425 154 18198353848634642951 21033648 29 17489012786787332216 21796203 349 17975172933950534289 21857420 4 16046982666748086126 23559900 14 18053395292317067782 244849 19 16342036272801413732 335352 9 18410860963005057501 4409770 3 18115863002405916325 463206 1 18263084473564099747 465052 167 17894920662681782643 469060 322 18339656558970633520 5104073 3 18055934318912574979 5265222 85 18272936030015634662 57724786 102 15338827725392543368 5776283 40 18268727142432601276 59755656 215 18338798901520393415 7970288 3 18335417993227862354 > 549.71 11.16 4.22 1.34 3.36 0.93 0.3 -6.35 3.78 -2.61 -0.34 1.48 -0.05 -0.19 > 1201.191 > 300.3 > 2 5 10 $$$$