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Showing structure for FDB008787 (1-Methoxy-2-methylbenzene)
33637 -OEChem-09042104173D 19 19 0 0 0 0 0 0 0999 V2000 1.8944 -0.3225 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 -0.6661 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 1.3354 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 -2.4485 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.6758 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 1.6766 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 0.7629 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -1.4334 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 2.1660 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -3.1086 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 -2.6831 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 -2.6829 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 0.9417 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 2.7212 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 1.3661 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7346 1.3662 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 0.3289 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33637 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.36 10 0.15 11 0.15 15 0.15 16 0.15 2 -0.14 3 0.08 4 -0.15 5 -0.15 6 0.14 7 -0.15 8 -0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000836500000003 > <PUBCHEM_MMFF94_ENERGY> 31.245 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 13024252 1 14635141348024181692 16714656 1 18410013268639169460 16945 1 18338799047211605957 18185500 45 17689437512890729846 193761 8 17906453221233723845 20871998 184 18056204806550980870 21040471 1 18410573972414313764 23552423 10 18120377557676576799 241688 4 16393520660000372347 2748010 2 18410015394595136175 369184 2 18410288129535094880 5084963 1 18202562852149468672 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 2.9 2.12 0.61 1.66 0.95 0 -0.89 0 -0.39 0 -0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 367.457 > <PUBCHEM_SHAPE_VOLUME> 105.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008787 (1-Methoxy-2-methylbenzene)