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Showing structure for FDB008862 (2-Methoxy-4-methylphenol)
7144 -OEChem-09042104203D 20 20 0 0 0 0 0 0 0999 V2000 -2.0141 -0.7623 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 2.0029 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 -0.4404 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.1935 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.0107 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 0.9472 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 1.7644 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -1.3145 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -2.1873 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -2.0947 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 1.4052 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 2.8439 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -2.1262 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.7460 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -0.7571 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -2.6092 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -2.6099 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1315 -2.4660 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 2.9310 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7144 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 10 0.28 11 0.15 12 0.15 13 0.15 2 -0.53 20 0.45 3 -0.14 4 0.08 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 donor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00001BE800000003 > <PUBCHEM_MMFF94_ENERGY> 33.0706 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 14128692 85 18410301332443858958 161256 15 18269279139143478292 16945 1 18194401087237249540 18185500 45 17981324808876607510 193761 8 18410856589852617476 20871998 184 18201154356438038198 21040471 1 18050567335483470116 23552423 10 18260552246676411550 241688 4 18408603656156861024 2748010 2 18411695482986003252 29004967 10 18048597311257146755 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 3.21 2.34 0.6 0.34 0.3 0 -1.69 0 -0.7 0 0.04 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 400.678 > <PUBCHEM_SHAPE_VOLUME> 112.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008862 (2-Methoxy-4-methylphenol)