830758 -OEChem-05181320533D 40 43 0 1 0 0 0 0 0999 V2000 -0.0294 2.5344 -0.8685 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -0.9253 0.2971 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1842 -0.8868 0.3330 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0141 -0.1748 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -1.8598 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 -1.9893 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 1.2688 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -0.7460 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -0.7145 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 1.7300 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 -1.4702 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -1.1305 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 0.1725 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -0.1125 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 3.1535 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 3.7183 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -1.2894 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 -0.9561 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 0.3534 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 0.0618 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 -0.3776 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1823 -0.3600 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.2457 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -2.8491 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -1.4596 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -1.9447 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -2.9486 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 1.0891 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 -2.1853 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -1.5909 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 0.7288 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 0.2196 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 3.7337 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 4.7695 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 -1.8571 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 -1.2825 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 1.0547 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 0.5235 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1937 -0.2384 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2113 -0.2244 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 830758 > 0.6 > 2 7 10 8 9 12 6 3 11 5 4 1 > 35 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.11 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 28 0.15 29 0.15 3 -0.84 30 0.15 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 0.92 40 0.15 5 0.37 6 0.37 7 -0.14 8 0.1 9 0.1 > 4 > 6 1 2 cation 1 3 cation 5 1 7 10 15 16 rings 5 2 3 4 5 6 rings 6 8 11 13 17 19 21 rings 6 9 12 14 18 20 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000CAD2600000002 > 78.9972 > 30.492 > 104564 63 18270116786800034881 11112241 14 17055549243074470936 12166972 35 17967254200263366798 12293681 160 18334301980741189504 12592029 89 16443339832882642874 12788726 201 18338237064084690986 13009979 54 17827900850945181306 13134695 92 18059288880948511417 13149001 5 18266460004067322819 13911987 19 18337125552181575422 14251757 17 18040996301475479308 14347329 18 16880165873108498045 14347332 77 18198629818144190774 14468879 13 15505498401900551068 14790565 3 17691686688976334737 14943834 7 17686615745147393387 14955137 171 18130234855903813287 15775530 1 17614007708158930035 15848702 105 17530682108611163234 1601671 61 18342737365303745947 16752209 62 18336263436396812138 17349148 13 18187933829021252726 17357779 13 18131063822898344384 1813 80 17703798028134447677 18222031 100 17989203763219887207 187816 3 18335423460836793670 192875 21 18260268517311343084 200 152 18334294254042477638 20600515 1 17988378047225117220 20642791 239 17824282581421504396 20715895 44 17387957682485490485 20775438 99 17476049785626524367 21029758 11 18411419535373648809 21033648 29 10665508599181082702 21041028 32 18272655666691752249 21285901 2 17917720045590171894 21304303 64 17749404666912200245 21641784 216 18261969444134912452 221357 26 18408598185001307871 22224240 67 7925908180253306223 22620623 9 17488192490920489804 23175994 123 18341618135312315493 23352939 185 18113907069239056869 23402539 116 18271812285021642670 23419403 2 17245023610421582241 23557571 272 18201438017805894252 23558518 356 17975986358081146690 23559900 14 18334295401225721198 266924 1 18044934571953577514 266924 87 18267307521595570958 283562 15 18338517422275089186 3004659 81 17822006485273308842 3027735 51 18127138480582959070 314173 85 17989490710005843324 3298306 158 17762906858912114708 350125 39 18187088395137725139 394222 165 16805598136388324754 4340502 62 11963388527656817481 532947 4 17983296229558548872 59755656 520 17693665818464039636 68521 5 18341050718176538720 6913067 236 17560508530948209046 7164475 11 18195247720149882366 7495541 125 18263368147769514755 81228 2 18197796426552044704 > 446.64 9.46 3.02 1.55 0.4 3.65 -0.04 -5.45 -4.32 -0.41 1.51 0.25 0.39 0.04 > 960.509 > 247.6 > 2 5 10 $$$$