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Showing structure for FDB012090 (Methoxybenzene)
7519 -OEChem-09042105443D 16 16 0 0 0 0 0 0 0999 V2000 1.8925 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -0.3011 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 1.0370 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -1.3114 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 1.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -0.9836 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.3545 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 0.4610 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 1.8709 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 2.4064 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -1.7702 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 0.6096 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 1.0652 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 1.0653 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 0.0241 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 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 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7519 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.36 10 0.15 11 0.15 12 0.15 13 0.15 2 0.08 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.28 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001D5F00000001 > <PUBCHEM_MMFF94_ENERGY> 27.5762 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18339350989290390040 14390081 3 18343298176115741984 16714656 1 18411420613420911495 18185500 45 18335420209356386703 21040471 1 18194401095726892389 23552423 10 18261115132237342158 29004967 10 18335708277097366890 369184 2 16153422861438177752 5084963 1 18271804562596357706 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 3.2 1.42 0.6 1.88 0.05 0 0.19 0 -0.43 0 -0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 324.483 > <PUBCHEM_SHAPE_VOLUME> 92.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012090 (Methoxybenzene)