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Showing structure for CHEM046372: pentamethylphenol
17783 -OEChem-10111915083D 28 28 0 0 0 0 0 0 0999 V2000 -0.0032 -2.7693 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 0.6861 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 0.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.7087 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 -0.7060 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -1.4049 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 2.8813 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 1.4321 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 1.4381 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -1.4641 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -1.4584 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 3.2593 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 3.3185 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 3.2810 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 1.5771 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.9125 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 2.4087 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 0.8320 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 1.8637 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 2.2415 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -2.4320 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 -1.6303 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -0.9447 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -1.3101 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -2.5379 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -1.1404 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -3.1017 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17783 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 10 0.14 11 0.14 12 0.14 2 -0.14 28 0.45 3 -0.14 4 -0.14 5 -0.14 6 -0.14 7 0.08 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 donor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0000457700000001 > <PUBCHEM_MMFF94_ENERGY> 43.8265 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18266459802208738309 11206711 2 18265334095696990669 13140716 1 18410573942201785152 16945 1 18122343750738960900 193761 8 18410855460128226756 20588541 1 18121785198890222370 21040471 1 18410574036870601636 21501502 16 18410856563940044613 2334 1 18410856593999540932 23526114 1 18410856563934770005 23552423 10 18333734610939353158 23559900 14 18198912405918227918 241688 4 18410575054598327672 2748010 2 18410855460128174900 5084963 1 18202565076874261619 528886 8 18339074882896198672 53812653 166 18271242836598307377 66348 1 18410856538165018048 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 3.24 3 0.61 0 0.28 0 -0.18 0 0 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 502.108 > <PUBCHEM_SHAPE_VOLUME> 142.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046372: pentamethylphenol
