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Showing structure for CHEM004233: 3,3-Dichloro-1,1,1,2,2-pentafluoropropane
61112 -OEChem-10091907333D 11 10 0 0 0 0 0 0 0999 V2000 1.4908 1.9288 -0.1536 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -0.6103 0.2326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -1.7252 0.4119 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -0.6307 -1.4548 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 1.3941 -0.4403 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -0.5769 -0.4708 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 0.2559 1.4072 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -0.4715 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 0.1517 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 0.2841 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 0.3652 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61112 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.29 10 0.58 2 -0.29 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 0.68 9 1.02 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 0000EEB800000001 > <PUBCHEM_MMFF94_ENERGY> 4.7031 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 13990632748874975310 16945 1 18410008836306786058 21040471 1 18265891552323910424 23552423 10 18192422181219186854 24536 1 17058645162568881123 29004967 10 18188212005315055938 369184 2 18341039757730969466 5084963 1 18272363191833804264 > <PUBCHEM_SHAPE_MULTIPOLES> 173.17 2.91 1.57 0.97 0.75 0.49 -0.01 -0.16 0.21 0.52 -0.08 -0.19 -0.06 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 325.325 > <PUBCHEM_SHAPE_VOLUME> 110.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004233: 3,3-Dichloro-1,1,1,2,2-pentafluoropropane