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Showing structure for T3D2426: 1,2,8-Trichlorodibenzofuran
55114 -OEChem-10171907473D 21 23 0 0 0 0 0 0 0999 V2000 -1.2703 2.6097 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 1.5778 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2996 2.0073 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -2.0986 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.3403 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -1.2414 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 0.9508 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 -1.8333 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -1.6149 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 0.4850 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -0.8833 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 0.7609 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -0.5763 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 2.1516 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -2.8963 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -2.6546 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3158 -1.2351 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 -0.8307 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55114 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 0.18 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.28 7 0.14 8 0.14 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 11 13 14 rings 6 6 8 10 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000D74A00000001 > <PUBCHEM_MMFF94_ENERGY> 33.7916 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16969423501028228386 10498660 4 18410013251559884572 10608611 8 18410854356458892164 10967382 1 18338797797386613861 11132069 177 18411976957746403649 11471102 20 18339357457579683405 12251169 10 18263357006450041906 12390115 104 18270138914255493536 13140716 1 18408604738472938315 13380535 76 18339922611020476831 14144814 61 18410012139199920778 14325111 11 18410856568256117410 14787075 74 17391359884857635867 14790565 3 18197505022002050345 14897335 6 18411416211058347095 15196674 1 18410855468728645893 15219456 202 18411140242261540275 15442244 35 18193837046647101722 15536298 74 18341896294685134398 15775835 57 18412548712335276368 16945 1 18266459806525116423 18186145 218 18272097062870213596 19591789 44 15028385646148436534 200 152 17917983962983162511 20510252 161 18341898527572269457 21267235 1 18410302414422566279 21501502 16 18411414012109197874 2334 1 18338799034500907299 23366157 5 18113620058845962674 23402539 116 18342447158109974636 23402655 69 18343862208100176725 23463225 33 18408039598196744590 23557571 272 18200042861745706030 23559900 14 18343300332648286362 238 59 15876702958969886405 2748010 2 18411421756040714703 335352 9 18266458698365369822 34934 24 18410287030034029525 350125 39 18265618680277677780 474 4 17604436313847893500 5104073 3 18408886239113678954 633830 44 18343302530895874557 69090 78 18340482275434446199 7364860 26 18269556031485464918 9709674 26 18412549807721248758 > <PUBCHEM_SHAPE_MULTIPOLES> 329.01 7.22 2.56 0.62 1 0.48 0 3.02 0 -0.12 0 0 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 715.056 > <PUBCHEM_SHAPE_VOLUME> 183.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2426: 1,2,8-Trichlorodibenzofuran