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Showing structure for CHEM004345: Hexachloronaphthalene
108177 -OEChem-10111914593D 18 19 0 0 0 0 0 0 0999 V2000 -0.2649 -3.0532 -0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 3.0242 -0.0058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 -2.2309 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -2.2220 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9977 0.7620 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 0.1130 -0.0025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 -0.3183 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 1.0397 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -1.3222 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 1.3537 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -0.6324 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 2.0436 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -0.9921 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 0.3432 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 0.3781 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 1.7134 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 3.1022 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 2.5164 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 108177 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.18 10 0.18 11 0.18 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 0.15 18 0.15 2 -0.18 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 8 11 12 15 16 rings 6 7 8 9 10 13 14 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> 0001A69100000001 > <PUBCHEM_MMFF94_ENERGY> 64.5619 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.175 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17618223253510912110 10616163 171 18411421721517530486 10967382 1 18338516343889994947 11132069 177 18412823598906027608 11471102 20 18338230458404007549 11680986 33 18410860936275053610 12032990 46 18265617778239385739 13140716 1 18266742565596731257 13221675 6 18410857667984003542 13380535 76 18411981355782462582 13897977 150 18410853265753301495 14178342 30 18338503163131327136 14790565 3 18265632033099379717 15042514 8 18337111271141152187 15196674 1 18338797939131064644 15309172 13 18411429405414132505 15442244 35 18266457603211967066 15536298 74 18270962328463712350 16945 1 18410856581246709216 17804303 29 18341334487193189144 193761 8 17978510832293141987 19591789 44 18266463302591728051 200 152 17988356074457417151 20510252 161 18271245018557627984 21267235 1 18338243776728684423 21501502 16 18337955713197950949 2334 1 18266741466506953319 23402539 116 18342449382887255174 23463225 33 18336546010716377834 23559900 14 18342741849819659564 238 59 16671300290031819525 2748010 2 18266459806646104558 3312278 4 18410857680631554665 335352 9 18410573972287694188 34934 24 18410285900225359690 43471831 8 18263924332769500466 5104073 3 18338796826982689656 528886 8 18411414016351170977 53812653 166 18342172271919148464 54173680 148 18193277622687861002 58051976 378 18412543193513271892 7364860 26 18269836428541201382 8809292 202 18334579087329997538 9709674 26 18341896251324232382 > <PUBCHEM_SHAPE_MULTIPOLES> 340.49 6.05 3.36 0.63 1.61 0.56 0 -0.15 0 -1.19 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 691.228 > <PUBCHEM_SHAPE_VOLUME> 193.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004345: Hexachloronaphthalene