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Showing structure for T3D3460: 2-Methyl-2-butene
10553 -OEChem-10191920213D 15 14 0 0 0 0 0 0 0999 V2000 0.4675 0.0427 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 0.6525 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 1.7414 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 1.8268 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 0.4461 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 0.4795 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -1.7897 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.8196 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -1.9654 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -1.0023 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 0.5987 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 0.0580 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 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> 10553 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.28 2 -0.29 3 0.14 4 0.14 5 0.14 6 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 5 hydrophobe 3 1 3 4 hydrophobe > <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> 0000293900000001 > <PUBCHEM_MMFF94_ENERGY> 3.0237 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9293274038404685539 16714656 1 18264495159698028916 20096714 4 18412262869524642128 21015797 1 8862358930251680784 21040471 1 18338517559508229476 24536 1 18194106439674950385 29004967 10 18260276234914029729 5460574 1 9295297135547050081 5943 1 12851560722812170730 > <PUBCHEM_SHAPE_MULTIPOLES> 102.9 2.35 1.24 0.62 0.69 0.49 0 -0.48 0 -0.37 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 177.202 > <PUBCHEM_SHAPE_VOLUME> 69.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3460: 2-Methyl-2-butene