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Showing structure for CHEM004047: Methyl vinyl ketone
6570 -OEChem-10201915423D 11 10 0 0 0 0 0 0 0999 V2000 -0.5303 -1.3161 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.7357 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -0.0880 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 0.6590 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 0.0094 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 1.7654 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 0.7378 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 0.3028 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 1.7423 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 0.5668 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -1.0728 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6570 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 10 0.15 11 0.15 2 0.06 3 0.49 4 -0.14 5 -0.3 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 5 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> 2 > <PUBCHEM_CONFORMER_ID> 000019AA00000001 > <PUBCHEM_MMFF94_ENERGY> 5.5871 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9221862952956304418 16714656 1 18334019362976208236 20096714 4 18408886226239481528 21015797 1 9652816526804542805 21040471 1 18410856525306554880 24536 1 18266728267850984636 29004967 10 15213019332356353056 5460574 1 9295287239921262112 5943 1 10834336973263743303 > <PUBCHEM_SHAPE_MULTIPOLES> 97.03 2.29 1.06 0.6 0.36 0.26 0 -0.44 0 -0.22 0 0.01 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 172.33 > <PUBCHEM_SHAPE_VOLUME> 63.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004047: Methyl vinyl ketone