4028326 -OEChem-04252410543D 42 46 0 0 0 0 0 0 0999 V2000 -2.0631 -2.3003 0.0753 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -0.3297 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -2.2300 0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 0.0597 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -1.1314 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -1.6901 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 0.2806 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 1.4356 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 -0.6242 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -1.2448 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 -0.3475 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 2.0551 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 2.1439 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -1.2564 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -1.3433 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 0.8284 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -1.2547 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 3.3843 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 3.4733 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -1.3664 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 -1.4534 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 4.0934 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -1.4649 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 1.0917 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3615 -0.9912 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 0.1821 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 1.3569 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 1.5158 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 1.6746 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -1.1803 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -1.3356 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 1.5525 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -2.1704 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 3.8672 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 4.0255 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6411 -1.3751 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6474 -1.5298 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 5.1284 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 -1.5505 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3354 2.0042 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 -1.6968 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9112 0.3876 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 7 9 2 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 24 1 0 0 0 0 16 32 1 0 0 0 0 17 25 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 4028326 > 0.6 > 1 2 5 7 3 4 6 > 42 1 -0.16 10 0.05 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 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 -0.2 40 0.15 41 0.15 42 0.15 5 0.17 6 0.24 7 -0.18 8 0.05 9 0.07 > 3 > 6 3 2 3 6 cation 5 1 2 6 7 9 rings 5 2 3 4 5 6 rings 6 10 14 15 20 21 23 rings 6 11 16 17 24 25 26 rings 6 8 12 13 18 19 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003D77A600000001 > 84.0966 > 30.702 > 10050765 1 18193839469056493091 10074138 170 15665313005561773851 10162869 55 18342173333825941025 10675989 125 18191599755571514428 10763959 59 17822003212497531141 10930396 42 18264744655345254210 1100329 8 18410011065300224635 11405975 8 18335139843098755043 11421498 54 17532646837438087322 11578080 2 16227766409349861088 11582403 64 15550207890729268616 11646440 116 18272657809510817363 12035758 1 18337089225548360040 12166972 35 18272932717593172273 12403260 363 18413386545244957121 12516196 113 18412261701594341394 12549972 3 17823429368676594331 12616971 3 18202286927198997119 12741549 16 17274533219260004082 12788726 201 18043249038303899410 13140716 1 18336545031548574939 13590594 115 18335708182809163569 13878862 14 18263623187539108325 13899415 154 18336554841364349770 140371 6 18200609019971463243 14068700 675 18272650112697509153 14170010 4 18412260661842919344 14347329 18 16154811463457511767 14466204 15 18264204704197910129 14739800 52 17773026677823803521 14849402 71 18337676415891550377 14950920 106 18118716342558900297 14955137 171 18343023268059708854 15420108 30 17841695607706250976 15439362 3 18191025810295586404 15475509 8 18199766746957018926 15664445 248 18340779169723895734 15849732 13 17775002371174147414 15927050 60 17980200004835219974 1601671 61 18339079281027430454 17980427 23 17916000521474315078 1813 80 18412266095477442390 18222031 100 18341054030065802802 18365409 1 17059196193883192535 18681886 176 18273490178584176875 18785283 64 18335421326016404076 20028762 73 18201715154861219079 20554085 129 17700408363437588480 20612939 158 18335987544983146341 20642791 105 17752752534306315140 20642791 178 17899136302823336532 20642791 239 17825419455423163860 20691752 17 17241594190715327106 21033648 144 18189325931048399471 21033648 29 17273959281793873507 21133665 82 17761785362244017380 21285901 2 18057895636823821806 21304253 13 18341889676246234424 21304303 172 18129389202671024688 21641784 216 17605291579259338884 21709351 56 18411974746618883839 21859007 373 17824516657424090189 22311459 1 18409446960459718251 23366157 5 17971469843792597734 23558518 356 18048589610328816962 23559900 14 18341889727648763379 23569914 2 15288419591993068591 23569943 247 17840316523177483343 23576562 1 18264214775711811439 24771293 8 18272357707698767656 24771750 20 18118419568344379748 249057 25 17918280866210322953 249057 3 18341892979355549383 283562 15 18119816811880245874 3178227 256 18334870394030499443 335352 9 18410856555535207455 340366 18 18272650181564802415 3411729 13 18267578190904057176 345986 75 17461419357562967594 350125 39 18408886213877085573 469060 322 18193002513227249456 474 4 18189051061815811337 5104073 3 18337397153640175187 513532 50 17774448299467090748 5219985 9 18335980870814925770 57527293 21 17985796377798921506 5895379 119 17274003271007317417 67856867 119 18341608261483279865 7495541 125 17967540085760390731 9841814 1 18260539039794427592 9971528 1 18202565055647247330 9981440 41 17618215556501672424 > 528.96 14.05 3.79 1.12 18.19 4.73 0.03 -5.59 -0.1 -4.5 0.17 -1.12 0.32 -0.67 > 1183.838 > 281.7 > 2 5 10 $$$$