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Showing structure for T3D2189: 1,2,7,8-Tetrachlorodibenzofuran
42844 -OEChem-10171906223D 21 23 0 0 0 0 0 0 0999 V2000 1.7083 2.5825 -0.0033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 2.3179 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 1.3932 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -0.7153 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -2.0453 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 0.1596 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 0.0221 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 -1.1348 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -1.3462 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 1.2360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.9045 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -1.4387 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -1.9056 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 0.9616 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 0.3711 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 -0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 2.2644 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -2.4673 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -2.9780 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 -1.4140 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 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 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42844 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000A75C00000001 > <PUBCHEM_MMFF94_ENERGY> 36.2252 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16321185985629210467 10608611 8 18410009922880829325 10967382 1 18410855486082607876 10980938 120 18409731746829223274 11132069 177 18337667525271746232 11471102 20 18410571803424336798 12251169 10 18408885173951180622 12390115 104 18271262550577414633 12403259 226 18408598137240098901 13140716 1 17904763632575827306 13380535 76 18409167757383238858 14144814 61 18410293592606803946 14325111 11 18410855438653338304 14790565 3 18263934405032844748 15196674 1 18410575054630079780 15219456 202 18410856533996709807 15442244 35 18267021657061673722 15536298 74 18342176652827968750 16945 1 18338234989352008966 17492 89 18411981321766323615 17802600 8 18409726283388301061 18186145 218 18201447938726777592 200 152 18202275918933943631 20510252 161 18343023272560261849 20645477 70 18343022151400133486 21267235 1 18411145718461166542 21501502 16 18410290281150179787 21524375 3 18335984263179758550 221490 88 18409456859942383355 2334 1 18410855434653919522 23402539 116 18271516499350863646 23402655 69 18343015567220101645 23463225 33 18336544928437386210 23559900 14 18126843798898506150 2748010 2 18339362955264624254 335352 9 18122343480187683198 350125 39 18410294752475242793 3545911 37 18410576218597755108 474 4 17677056857796960252 5104073 3 18409167671172306689 53812653 166 18341891931024813512 58051976 378 18340486763274298623 69090 78 18342736342822376999 7364860 26 18341613758709161200 77779 3 18411139100005831431 7832392 63 18339922623678311036 9709674 26 18411423903651327031 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 8.41 2.5 0.62 1.77 0.73 0 1.83 0 -0.17 0 0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 754.435 > <PUBCHEM_SHAPE_VOLUME> 199.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2189: 1,2,7,8-Tetrachlorodibenzofuran