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Showing structure for T3D0086: 2,4,6-Trichlorophenol
6914 -OEChem-10201906373D 13 13 0 0 0 0 0 0 0999 V2000 1.2602 -2.7191 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 2.7187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 0.0004 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.0001 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.2079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 -1.2079 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 0.0002 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -2.1492 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 0.9228 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 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6914 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.18 10 0.18 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 -0.15 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> 2 > <PUBCHEM_CONFORMER_ID> 00001B0200000001 > <PUBCHEM_MMFF94_ENERGY> 18.9433 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18338233872686587207 12423570 1 8252654954936196190 13380535 76 17980474895110217940 161256 15 18197219135623765502 16945 1 18410573989678507525 18185500 45 18339923714520869927 193761 8 17762056536690464124 20871998 184 17407948899759545375 21040471 1 17906453581831784549 2334 1 17978228592923015943 23552423 10 17973453104580821278 23559900 14 17838072751353851116 241688 4 17906173953695993985 2748010 2 18048602804551875807 29004967 10 18335425629842458787 5084963 1 18131070493008662577 > <PUBCHEM_SHAPE_MULTIPOLES> 205.54 3.29 2.82 0.62 2.63 0 0 0 0 -2.03 0 0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 403.482 > <PUBCHEM_SHAPE_VOLUME> 126.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0086: 2,4,6-Trichlorophenol