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Showing structure for FDB008865 (1,2-Dimethoxybenzene)
7043 -OEChem-09042104203D 20 20 0 0 0 0 0 0 0999 V2000 1.3899 -1.4460 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -1.4463 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -0.2730 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -0.2732 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 0.9352 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.9348 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 2.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 2.1429 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -1.3585 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 -1.3589 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 1.0123 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.0114 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 3.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 3.0841 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -0.8782 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 -0.8776 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -2.3834 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -0.8786 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -0.8782 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -2.3838 0.0001 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 4 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7043 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 3 1 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 10 0.28 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.36 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 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> 1 > <PUBCHEM_CONFORMER_ID> 00001B8300000006 > <PUBCHEM_MMFF94_ENERGY> 43.0154 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.227 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17689996056413336525 12716758 59 17764592014978723310 161256 15 18339645654016876844 16945 1 18265061240503462208 18185500 45 18197218263623851199 193761 8 18410855464423681252 20645477 70 18122616426109352591 20871998 184 18129095624144080078 20871998 22 18342186561001405838 21040471 1 17617940227633308292 23552423 10 18261116287472456772 23552449 1 18267302032558379014 241688 4 18409166575913610041 2748010 2 18411411808732764508 29004967 10 18119248621512478235 > <PUBCHEM_SHAPE_MULTIPOLES> 194.06 3.19 2.47 0.6 0 0.86 0 -2.32 0 0 0 0 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 397.607 > <PUBCHEM_SHAPE_VOLUME> 113.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008865 (1,2-Dimethoxybenzene)