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Showing structure for CHEM004152: trans-1,4-Dichloro-2-butene
642197 -OEChem-10091907293D 12 11 0 0 0 0 0 0 0999 V2000 -2.8454 -0.9537 -0.1529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -0.9575 0.1541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 0.4695 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 0.4767 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 0.4825 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 0.4825 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 0.4709 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 0.4949 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 1.3669 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 0.4822 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 0.4808 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 1.3649 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 642197 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 5 7 6 2 9 3 4 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.29 2 -0.29 3 -0.29 4 -0.29 5 0.43 6 0.43 7 0.15 8 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <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> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009CC9500000001 > <PUBCHEM_MMFF94_ENERGY> -0.4406 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 16415479371949110315 14390081 3 8574706897174137150 20096714 4 9583225141959181836 21293036 1 15213027067302198855 29004967 10 17060342907211463080 5460574 1 8286204941655626444 > <PUBCHEM_SHAPE_MULTIPOLES> 127.22 4.78 1.1 0.71 0.01 0.23 0 2 0 0 0 0 -0.02 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 207.363 > <PUBCHEM_SHAPE_VOLUME> 87.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004152: trans-1,4-Dichloro-2-butene