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Showing structure for T3D1654: Trifluoromethyl isocyanide
145434 -OEChem-10171908063D 6 5 0 0 0 0 0 0 0999 V2000 -0.9120 0.9976 0.7736 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -1.1687 0.4772 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 0.1711 -1.2506 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 0.0000 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 3 0 0 0 0 M CHG 2 4 1 6 -1 M END > <PUBCHEM_COMPOUND_CID> 145434 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.34 2 -0.34 3 -0.34 4 0.1 5 1.29 6 -0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 0002381A00000001 > <PUBCHEM_MMFF94_ENERGY> 1.0297 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 10951236392272452994 20096714 4 17844536500227151456 21015797 1 8357095992537368633 24536 1 18412823590679966288 29004967 10 17487034902808013559 5943 1 11953574041500154625 > <PUBCHEM_SHAPE_MULTIPOLES> 96.67 2.05 0.86 0.86 1.45 0.11 -0.18 0 0 -0.3 0.18 -0.3 -0.11 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 178.996 > <PUBCHEM_SHAPE_VOLUME> 61.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1654: Trifluoromethyl isocyanide