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Showing structure for T3D2245: 2,3,8-Trichlorodibenzofuran
42129 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 -3.8372 2.3030 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 -0.7772 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 1.8147 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -1.8786 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 0.3009 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 0.2287 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -1.3817 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -1.6267 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 0.9971 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -0.3380 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 0.6873 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -0.6823 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 2.3724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 2.2263 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -2.4251 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -2.6908 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -1.0367 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 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 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42129 > <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 0.18 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 -0.15 > <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> 0000A49100000001 > <PUBCHEM_MMFF94_ENERGY> 31.3289 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16177070789026671563 10498660 4 18409449150449856317 10608611 8 18410853244025556164 10967382 1 18410855486040481318 11132069 177 18410851032053978432 11471102 20 18411134757809823478 11806522 49 18337107964469605583 12346645 44 18409447007450462370 12390115 104 18271262559183244945 13140716 1 18263925444981082618 13380535 76 18409167748824959274 14144814 61 18409729543141735370 14325111 11 18410855443001202528 14897335 6 18411135857479518350 15196674 1 18410575063193634116 15219456 202 18411138008846702967 15442244 35 18194682566661979890 15536298 74 18413672396503172478 16945 1 18266459991081901734 18186145 218 18272097041363852028 200 152 18201711865221406559 20510252 161 18343023281118619385 20645477 70 18273218569316020494 21267235 1 18410864247742480430 21501502 16 18410570652272796667 21652331 79 18410293639872666509 23402539 116 18339353188561864319 23402655 69 18343579620853627877 23463225 33 18335983086548578038 23557571 272 18201447985976816324 23559900 14 18199182880871750230 2748010 2 18410578357449348598 335352 9 18122907521057522950 3545911 37 18410014372825533732 4214541 1 18410575050387976929 474 4 17604435223000085812 4990 188 18059867142723561332 5104073 3 18408886200464274009 58051976 378 18339361971426852860 633830 44 18270398287129513044 69090 78 18342736338448275447 7364860 26 18342177731197355278 77779 3 18411420583414175661 9709674 26 18411706469275430791 > <PUBCHEM_SHAPE_MULTIPOLES> 329.01 8.7 2.16 0.62 0.09 0.45 0 2.8 0 -0.21 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 713.648 > <PUBCHEM_SHAPE_VOLUME> 184.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2245: 2,3,8-Trichlorodibenzofuran