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Showing structure for T3D2074: 1,2,3,7-Tetrachlorodibenzo-p-dioxin
48889 -OEChem-10171907083D 22 24 0 0 0 0 0 0 0999 V2000 -2.2508 -2.8174 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -0.9422 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 2.2223 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 1.0155 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 -1.3806 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -0.5251 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.7856 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0918 -1.0871 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 1.6922 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 1.1616 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 -0.2558 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 1.1314 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 0.3304 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -1.0569 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.7714 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 2.2428 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -2.6980 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 -1.7138 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 48889 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.08 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.18 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 8 11 12 15 16 rings 6 9 10 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000BEF900000001 > <PUBCHEM_MMFF94_ENERGY> 50.6133 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18261671485205444957 10411042 1 17834113426428511467 10608611 8 18411978061653407256 10616163 171 18339927116272566782 10967382 1 18410855481608389959 11132069 177 18409727357177532904 11578080 2 13828481279342074841 12107183 9 17903631887297603466 12173636 292 18337951165202352133 12236239 1 17894628163024832168 12390115 104 18200611197926148857 12403259 415 18130782390924210536 12403814 3 17748542628352393957 12500047 106 18411976953535923193 13140716 1 18121787123515515315 13214271 11 18341891926381628206 14790565 3 17980768138635741993 15042514 8 18193843863045569723 15196674 1 18410856525290607206 15375358 24 18343301435784838694 15442244 35 18266176128483377642 15536298 74 18341895160855966238 16945 1 18338517559782464613 17804303 29 18413110554213671433 18186145 218 18041277660434876934 18522853 276 18411419531073348153 200 152 18059852870225573821 20510252 161 18272091556938561273 20645477 56 18409166597673555561 20645477 70 18272373023468099950 21267235 1 18410301332064304014 21421861 104 17750786641749048618 21501502 16 18410291402083773118 23402539 116 18341887485348650821 23402655 69 18342453712362118876 23463225 33 18408604738667785516 23557571 272 18272941539371608348 23559900 14 18270398283615617806 2748010 2 18411700993165182998 296302 2 18411983533325535372 3312278 4 18413110580178394368 335352 9 18194401095848322550 34797466 226 17774734172569349268 34934 24 18409162195300077922 350125 39 18411421713761130169 3545911 37 18412265051679030988 4214541 1 18410575076094438208 474 4 17458633384176872948 5104073 3 18409729525909054522 559249 180 18335414609014808762 69090 78 18410853227093385983 77779 3 18410857633429118820 8809292 202 18262801881726814203 9709674 26 18341336629954875030 > <PUBCHEM_SHAPE_MULTIPOLES> 366.17 9.99 2.39 0.62 4.89 0.55 0 -2.23 0 -1.96 0 -0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 780.828 > <PUBCHEM_SHAPE_VOLUME> 206.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2074: 1,2,3,7-Tetrachlorodibenzo-p-dioxin