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Showing structure for T3D2210: 1,3-Dichlorodibenzofuran
32437 -OEChem-10201908173D 21 23 0 0 0 0 0 0 0999 V2000 -0.8274 2.9966 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 -0.8284 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -1.7905 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 0.3624 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 0.3488 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -0.9715 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 1.3559 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 1.3232 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -1.3926 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -1.4386 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 0.9629 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 -0.3879 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 0.9046 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.4527 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 2.3855 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -2.4464 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -2.4934 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 1.7252 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 1.6486 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -0.7487 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 32437 > <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 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.28 6 0.14 7 0.14 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 5 3 4 5 6 7 rings 6 4 6 8 10 12 13 rings 6 5 7 9 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00007EB500000001 > <PUBCHEM_MMFF94_ENERGY> 31.5641 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411696556764938776 10967382 1 18338799017167849446 11132069 177 18341887523839631176 11471102 20 18410570712449857127 11680986 33 17977946010113911473 11806522 49 18338795740672467519 12032990 46 18409735075276046251 12403259 226 18340481175843911496 13140716 1 18194395821834211370 13221675 6 18411136926552081998 13380535 76 18410012147737491034 14144814 61 18410292480389628858 14325111 11 18410575067673230720 15196674 1 18410856542475894053 15375462 6 18410857646430227814 15442244 35 18121216481223120522 15536298 74 18342739624282528798 16945 1 18266459802150793990 17802600 8 18411975858487944392 18522853 276 18412541016086165472 193761 8 17978228253509953191 200 152 18201993335750234063 20510252 161 18342457002159446209 20645477 70 18411697669040487215 21029758 11 18340762724130445697 21267235 1 18410583885098937454 21501502 16 18338238137546998400 221490 88 17903919203926234371 2334 1 18338799038632142918 23402539 116 18271798034589141271 23402655 69 18341606002203771445 23463225 33 18408886243577437396 23557571 272 18272098170840011420 23559900 14 18268703910153072154 238 59 15949044226865401189 25610 137 18410013242980213445 2748010 2 18339358672860262284 2871803 45 18335134280804694671 335352 9 18050285873238447133 34934 24 18339634658926992255 474 4 17024321919055363388 5104073 3 18410855425768463392 528886 8 18411695525693057130 537710 114 18336271244415527045 69090 78 18271803553348063191 7364860 26 18268993261957554240 8809292 202 18260553354509416563 9709674 26 18411706456459133166 > <PUBCHEM_SHAPE_MULTIPOLES> 306.56 6.62 2.27 0.62 1.32 1.39 0 -1.67 0 0.3 0 0.02 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.649 > <PUBCHEM_SHAPE_VOLUME> 168.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2210: 1,3-Dichlorodibenzofuran