46843859 -OEChem-05052400263D 43 46 0 1 0 0 0 0 0999 V2000 1.3424 0.6413 -1.4704 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -1.5497 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -0.9929 2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 0.4403 1.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 -2.6276 -1.8479 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.8145 -0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2144 0.9555 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 1.5435 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 0.0281 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -0.2455 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 1.7819 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 -0.2867 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.8730 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 2.4049 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 2.8795 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -0.2869 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 3.4971 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 3.7387 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -0.4924 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -1.8361 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 -1.6366 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 -2.3651 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -1.0752 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -2.4191 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 -2.0385 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 1.7516 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 0.7798 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 1.9905 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 0.4419 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -1.0468 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 2.2840 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 3.0688 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 0.5764 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 4.1602 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 4.5847 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 0.2551 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -2.1462 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -2.0295 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 -3.4156 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 -0.7704 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -3.1691 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -3.3264 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 -2.3526 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 25 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END > 46843859 > 0.8 > 2 28 26 20 14 10 15 11 8 7 25 9 29 13 19 22 3 21 27 1 12 4 18 24 23 16 5 17 6 > 38 1 -0.33 10 0.44 11 0.1 12 -0.04 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 0.1 3 -0.57 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 -0.48 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.9 6 0.41 7 0.06 8 0.12 9 0.57 > 3.8 > 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 5 2 12 16 21 22 rings 6 13 19 20 23 24 25 rings 6 8 11 14 15 17 18 rings 7 1 4 6 7 8 9 11 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CAC7D300000002 > 88.7046 > 40.606 > 104564 63 18261107431387204969 10871710 139 18189063009792408219 11445158 3 15216730184126282756 11552529 35 18200036136154221152 11578080 2 18202273693951624064 12035759 4 17749948860447572520 12166972 35 18128249185507497183 12422481 6 17834994917136489473 12633257 1 16916807183201664339 12788726 201 18187641362658573560 13004483 165 18411415128811140734 13009979 54 17986409964783266011 13149001 5 17388543988365559275 13681431 1 17973160918082437397 14251751 93 18044100046959693400 14251757 17 15936688284564253590 14910302 57 18272642425064453042 14955137 171 18336844082053297953 15163728 17 11025807449007529978 15849732 13 18339094717973199881 17357779 13 17968103040193142164 1813 80 18336538425661617531 20602899 9 17912358728346635049 20626108 58 17987516099129533495 20775438 99 17330816432985407575 22620623 9 18337953376814973640 22907989 373 18190730938967278269 229495 10 17416383554204321656 23419403 2 17560500868367681632 23536364 44 17822283566149738341 23557571 272 18264750194814056176 23559900 14 17632290220006736939 25222932 49 15405252710023970343 26353 1 18187639271162728229 2838139 119 12973884853436522334 3027735 51 18269834216316897039 44062 13 18048887295139525438 46194498 28 17681259281596248575 463206 1 18337676445961700063 484985 159 17485663558801082930 57100710 210 18343588412772800886 6913067 236 18339352093835736336 70251023 43 18409448111209708346 81228 2 18260266351931103025 > 496.64 9.12 3.91 1.76 6.46 2.76 0.37 -9.28 -3.27 -3.17 -1.86 -0.55 -0.08 -0.76 > 1074.594 > 272.2 > 2 5 10 $$$$