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Showing structure for CHEM018076: 2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione
17161 -OEChem-10091913113D 36 36 0 0 0 0 0 0 0999 V2000 -1.4854 -2.2091 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 2.2089 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 0.2309 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -0.2309 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 0.1654 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 -0.1656 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -0.4709 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -0.4681 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 1.6990 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 0.4712 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 0.4681 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -1.6989 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -1.1825 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 1.1825 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6633 -1.2570 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 -0.0889 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 -0.2885 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -1.5575 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 -1.5537 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 -0.0787 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 -0.2922 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 2.2414 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 2.2426 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 1.7500 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 0.0894 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 0.2886 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 1.5578 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 1.5537 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 0.0785 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5648 0.2924 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -2.2415 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 -2.2424 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -1.7498 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 2.2730 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -2.2729 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17161 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 13 0.54 14 0.54 15 -0.14 16 -0.14 2 -0.57 3 0.14 35 0.15 36 0.15 4 0.14 5 -0.12 6 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 4 3 7 8 9 hydrophobe 4 4 10 11 12 hydrophobe 6 5 6 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000430900000001 > <PUBCHEM_MMFF94_ENERGY> 50.8943 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18339634530368175671 10130415 120 18260825973679878354 10608611 8 18412541041550306400 10967382 1 18410574023911651846 10980938 120 18409166584672498818 11132069 177 18341043047443718530 12032990 46 18337116674283525642 12251169 10 18410855503077834968 12382932 28 18342170107250207258 124424 183 17894620444499024947 12932764 1 18130792243462668290 13140716 1 18194682789683528153 13172582 1 18410575067483209874 13221675 6 18408323284870635691 13296908 3 18187651284048922906 13581323 91 18260271884027814675 13583140 156 17023454347918504465 13675066 3 18410575058893275384 13760787 19 17022907834678188075 13760787 5 18335143072301887487 14144814 61 18410855464423129267 14178342 30 18268413810866395642 14325111 11 18410855430105660193 14911166 2 18410855464423129462 14993402 34 18410856555350097279 15196674 1 18410573955086680068 15309172 13 18343024363355497075 15442244 35 18411980226411597154 15536298 74 18201996621078377512 15653759 3 17749114413158856193 16945 1 18410855485897965570 17844478 74 17967542280725802321 18186145 218 17704075079326283968 18522853 295 18411427180795406102 19422 9 17822017496888434696 200 152 18131058356206427309 20279233 1 18342451565078781458 20281475 54 18334860519299045230 20645476 183 17968677002411419606 20645477 70 18270956830504894166 21267235 1 18410582759859833830 21501502 16 18194402427103346782 2334 1 17906171007274582018 23402539 116 18199739272235647742 23463225 33 18335984147442553326 23493267 7 17531810143269804545 23559900 14 18342177748688077662 25 1 18045211653526799869 2748010 2 18122344575367381245 296302 2 16917064490528924504 5104073 3 18410573955086681056 633830 44 17894917278178617751 69090 78 18131061662777707967 7364860 26 18198624526443723392 74978 22 18338797926219776076 9709674 26 18343581862890061294 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 6.97 1.88 1.01 0 0 0 0 0.01 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 659.064 > <PUBCHEM_SHAPE_VOLUME> 182.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018076: 2,5-Di-tert-butylcyclohexa-2,5-diene-1,4-dione
