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Showing structure for CHEM046184: (1Z)-1,2,3,3,3-pentachloroprop-1-ene
12634376 -OEChem-10111915013D 9 8 0 0 0 0 0 0 0999 V2000 -1.2808 -1.9094 0.0428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.6075 1.4493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8981 0.4926 -1.4315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.8835 -0.0488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -0.3867 -0.0105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -0.1317 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 0.1740 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 -0.7298 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -1.8011 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12634376 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.29 2 -0.29 3 -0.29 4 -0.14 5 -0.14 6 1.01 8 -0.01 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00C0C90800000001 > <PUBCHEM_MMFF94_ENERGY> 10.0317 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 12932764 1 17967819349261265578 137420 1 16748463943106947987 15310529 11 16805898328784914334 23552423 10 18118968237388934302 24536 1 18130507534401983539 29004967 10 18115038415417176848 3248919 1 18131630076240636038 5084963 1 18190459561389796600 > <PUBCHEM_SHAPE_MULTIPOLES> 173.99 3.51 1.74 1.18 2.57 0.06 -0.01 0.47 0.08 -0.18 -0.02 -0.98 -0.3 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 284.275 > <PUBCHEM_SHAPE_VOLUME> 120.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046184: (1Z)-1,2,3,3,3-pentachloroprop-1-ene