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Showing structure for CHEM043865: 2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
146102 -OEChem-10101915203D 41 41 0 0 0 0 0 0 0999 V2000 -0.0213 2.9079 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -2.0036 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 -0.8080 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -0.7963 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 -0.0152 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.0090 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 2.1570 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -0.7755 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 1.3253 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 1.3315 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 0.1421 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -1.6878 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 -1.7032 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 0.1592 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -1.6864 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -1.6805 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 3.1427 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 1.9224 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 1.9326 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 0.7700 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 0.7761 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -0.4375 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -1.1013 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 -2.1322 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 -2.5270 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -2.5205 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -1.1200 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 -2.1747 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 0.7920 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 0.7886 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -0.4163 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -1.1031 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 -2.1469 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -2.5127 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -2.5172 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -1.0953 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -2.1272 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 3.8041 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 3.7996 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 2.6274 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 3.5107 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 41 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 146102 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 10 -0.29 18 0.15 19 0.15 2 -0.57 3 0.14 4 0.14 41 0.4 5 -0.12 6 -0.12 7 0.56 8 0.54 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 4 3 11 12 13 hydrophobe 4 4 14 15 16 hydrophobe 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00023AB600000001 > <PUBCHEM_MMFF94_ENERGY> 50.0417 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18335137583581661475 104564 63 18267590104467764761 10618630 7 18340772554856860334 10967382 1 18410011043803840655 11132069 177 18273206513221221626 11680611 10 17826790339953346650 11680986 33 17977943819221674018 12553582 1 18409727361203845107 13027679 85 18412824694313020721 13132413 78 18410015463436315589 13140716 1 18410573946507340921 13172582 1 18343022219834506907 14022347 108 18191607279773064739 14181834 199 18123739013872924469 14614273 12 18045778992298416284 14817 1 17110093531867135217 15375462 189 18334577957658770211 15490181 7 17471016878164871296 15490181 8 17471005251741129033 15848700 24 18342451521991932687 16752209 62 17901938652196478413 16945 1 17976821986764872588 19591789 44 16900197664368196761 19868273 325 18410577253647937271 20510252 161 18269271257925956672 20511035 2 17763743586959418060 20645476 183 17247544485741269950 20645477 70 18123182678770909007 20711985 344 18122918537743692790 21029758 27 18261965140397891340 21041028 32 18268447865661773897 21296965 67 18410576184443751541 21524375 3 17256530716839149101 2255824 54 18049445043327849517 22721475 48 18410855455843802477 22802520 49 17912939279107540870 23184049 29 18193269698779051106 2334 1 18410575119028131033 23388829 49 18341330088750993748 23402539 116 18411973676945517854 23419403 2 17689944186046381932 23557571 272 18341615854874585580 23559900 14 18268707204756900678 2748010 2 18410567396692939077 3071541 158 18261955262020823845 31174 14 17975151038761218275 34934 24 18410287012616634094 352729 6 17617934738438744428 5845 1 11175750176926432453 589210 1 17689999354748233807 5902787 121 18187926234917745507 6992083 37 17988935465593314943 7364860 26 18055352706318962497 81228 2 18194408796571703288 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 5.17 3.06 1.13 0.03 2.35 -0.03 -2.86 -0.07 -0.02 -0.11 0 -0.21 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 697.18 > <PUBCHEM_SHAPE_VOLUME> 196.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043865: 2,6-Di-tert-butyl-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
