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Showing structure for CHEM004316: 2,3,6-Trichlorophenol
13618 -OEChem-10091907363D 13 13 0 0 0 0 0 0 0999 V2000 -1.6363 2.1429 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -0.3719 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 -0.7347 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.9575 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 0.7439 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 0.6711 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -0.4262 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.5718 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 -1.6689 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -1.7418 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -2.5898 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -2.7189 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 2.6543 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13618 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.18 10 -0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.18 4 -0.53 5 0.08 6 0.18 7 0.18 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 4 donor 6 5 6 7 8 9 10 rings > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000353200000001 > <PUBCHEM_MMFF94_ENERGY> 20.7914 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18409449154833974973 12423570 1 17917993888304683887 16945 1 18410573998036651846 193761 8 17834114147729172995 21040471 1 18050285864717122848 2334 1 17906453586063539271 23402655 69 18195790900864829893 23552423 10 17973162026299635038 241688 4 18050570642476387082 2748010 2 18124035628551454534 5084963 1 18130788970713510643 53812653 166 18270675346990801392 > <PUBCHEM_SHAPE_MULTIPOLES> 205.54 3.74 2.2 0.62 0.53 0.69 0 -0.37 0 -0.61 0 -0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 403.871 > <PUBCHEM_SHAPE_VOLUME> 126.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004316: 2,3,6-Trichlorophenol