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Showing structure for CHEM046176: (1E)-1,3,3,3-tetrachloroprop-1-ene
14402303 -OEChem-10111915013D 9 8 0 0 0 0 0 0 0999 V2000 1.2178 -1.4121 1.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.0564 -1.4097 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.4969 0.8833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -0.0177 -0.2904 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -0.0030 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -0.0286 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 0.0208 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -0.0960 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 0.0876 1.4034 H 0 0 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 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14402303 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.29 2 -0.29 3 -0.29 4 -0.14 5 1.01 6 -0.29 7 -0.01 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00DBC2FF00000001 > <PUBCHEM_MMFF94_ENERGY> 5.7326 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 12932741 1 18341337798512572207 12932764 1 18409727366189311327 14390081 3 18410569622003021429 170605 34 17986382502345793281 21040471 1 17895758529096327978 23552333 60 17969227741571955346 23552423 10 17131835378248201223 23552449 11 18271512144153753163 24536 1 17275095154693482229 29004967 10 17240770549015558249 3248919 1 17095233727360766807 5943 1 12144859236459601616 > <PUBCHEM_SHAPE_MULTIPOLES> 151.54 3.75 1.27 1.26 3.76 0.04 0.18 -0.03 0.83 -0.76 -0.59 -0.85 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 245.519 > <PUBCHEM_SHAPE_VOLUME> 105.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046176: (1E)-1,3,3,3-tetrachloroprop-1-ene