10199199 -OEChem-09292113333D 42 43 0 1 0 0 0 0 0999 V2000 4.8045 1.7445 -0.0812 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 0.1882 -1.5237 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -1.2191 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.5730 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -1.9783 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -0.2504 -0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2416 -3.2426 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -0.4714 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 0.9398 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 1.9885 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -0.6050 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 0.3629 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -0.9459 -2.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 1.3075 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 2.7293 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 0.0773 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.0452 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 0.9025 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 -2.8760 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -2.8930 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -2.0580 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -1.6879 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -0.7550 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -4.1749 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -3.3961 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 0.5783 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 1.5362 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 0.7366 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 2.7214 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -1.2491 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.4601 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -1.6256 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -0.5205 -3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -1.4564 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 0.6644 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 2.0639 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 0.7053 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 3.6336 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 2.1462 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 3.0518 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -0.0469 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 1.6764 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 M END > 10199199 > 0.8 > 2 3 1 > 16 1 -0.18 11 -0.15 12 -0.15 13 0.27 16 -0.15 17 -0.15 18 0.18 2 -0.9 28 0.36 3 0.11 30 0.15 31 0.15 41 0.15 42 0.15 6 0.27 8 -0.11 > 5.8 > 5 1 2 cation 1 2 donor 3 10 14 15 hydrophobe 4 3 4 5 7 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 009BA09F00000002 > 70.0043 > 25.371 > 10922049 32 18340780247148451747 10948715 1 18340211790809495529 12173636 292 18335424586049471724 12532896 13 18411703179382748874 13024252 1 13046482311493235215 13134695 92 17110709078253482125 13294875 104 17983276158864462984 13681431 1 17331394268909549111 13764800 53 18336556017789646304 14142880 1 18114459067109970277 14787075 74 18342458192551130801 14817 1 11195969886624204447 15309172 13 17967531246611927621 15534591 1 18412822490756881872 16945 1 17914590964304471374 17134986 127 18266736874733558197 1741750 31 18409451401428989632 18186145 218 18199759050359702424 18981168 100 17680420057560178053 19765921 60 18270954652908709881 19837323 101 18411138068992335818 19873495 37 18272930497126669759 20510252 161 18338240482541159003 20645476 183 18335707147732127104 20645477 56 18339370750846732752 21339142 36 17834102422568863838 21524375 3 18341332184673727339 21731228 192 18260832561795752544 22892500 29 17322105629428154805 2306618 200 17533482676559775950 23227448 37 18266187316678479116 23402539 116 18268422619453773527 23419403 2 17124012297155996423 23493267 7 18340208596150373800 23557571 272 17976259359366456772 25 1 18129388115764457352 2637199 183 17631461059701844393 298252 57 17489024855703468695 305870 269 18263075514008359090 394222 165 18054796078762915585 427121 178 18117584858772448987 430814 3 18339359648044724319 59755656 520 18334293175820972486 633830 44 18129108809904837409 6442390 28 18337968826213277259 68419 9 17626062470552330095 7364860 26 17906171746320381907 81228 2 18122062263109697731 81539 233 18264769853227451209 9981440 41 17843096333721798986 9999458 23 18120103788034485199 > 367.32 5.99 3.05 1.62 4.56 1.23 0.65 -6.06 -0.1 -1.83 -0.51 -0.5 0.47 0.05 > 750.729 > 214.7 > 2 5 10 $$$$