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Showing structure for T3D0255: Ethyl ether
3283 -OEChem-10231902323D 15 14 0 0 0 0 0 0 0999 V2000 0.0008 -0.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 1.1590 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 1.1588 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 1.1590 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.1590 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 0.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.0362 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -1.0362 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 0.1989 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -1.0366 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -1.0366 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3283 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 2 0.28 3 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 1 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 00000CD300000001 > <PUBCHEM_MMFF94_ENERGY> 1.6597 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856563934769861 14390081 3 10809347753865978702 16714656 1 8358258150621479643 20096714 4 9151165459139035758 29004967 10 16917072156887344026 5460574 1 18410856555492534821 > <PUBCHEM_SHAPE_MULTIPOLES> 97.03 3.6 0.79 0.6 0 0.04 0 -0.67 0 0 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 159.647 > <PUBCHEM_SHAPE_VOLUME> 68.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0255: Ethyl ether