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Showing structure for CHEM046153: (1E)-1-chloroprop-1-ene
5284364 -OEChem-10111914593D 9 8 0 0 0 0 0 0 0999 V2000 -2.0951 -0.1254 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 0.0842 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -0.3904 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 0.4317 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 1.1766 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -0.2914 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -0.2913 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -1.4667 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 1.5113 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5284364 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.14 2 0.14 3 -0.29 4 -0.01 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050A20C00000001 > <PUBCHEM_MMFF94_ENERGY> -0.312 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295288343849014081 20096714 4 18342175604724144664 21015797 1 9294129454187568640 5460574 1 9295291642241440131 > <PUBCHEM_SHAPE_MULTIPOLES> 84.19 2.9 0.71 0.63 0.24 0 0 -0.07 0 0.02 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 133.851 > <PUBCHEM_SHAPE_VOLUME> 59.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046153: (1E)-1-chloroprop-1-ene