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Showing structure for T3D2163: 1,2,3,7,8,9-Hexachlorodibenzofuran
51720 -OEChem-03232318043D 21 23 0 0 0 0 0 0 0999 V2000 1.4029 2.6480 0.4108 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 2.6479 -0.4112 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 1.7994 -0.0273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 1.7991 0.0275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 -1.2863 -0.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 -1.2859 0.0396 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1101 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.0361 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.0361 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -1.3015 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -1.3015 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 1.0201 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.0201 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -1.7352 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.7352 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 0.6142 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 0.6144 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 -0.7399 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 -0.7398 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -2.7925 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -2.7924 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 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 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51720 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.14 12 0.18 13 0.18 14 -0.15 15 -0.15 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000CA0800000001 > <PUBCHEM_MMFF94_ENERGY> 60.1502 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18408040693350394181 10608611 8 18410571786128377472 10967382 1 18338797943426103392 1100329 8 16754374908859275008 11132069 177 18411978040041200001 11471102 20 18411416254145391006 11680986 33 18119813766389457611 12236239 1 17917997213427022215 12403259 226 18410568487593650049 13140716 1 18409731759307904577 13583140 156 14764339397632585255 13862211 1 18410570690912132743 14790565 3 18410582785540135716 15042514 8 17328296949550971554 15196674 1 18410856563934886789 15442244 35 18338234869340662722 15536298 74 18341895212300563246 16945 1 18410566288570245095 17492 89 18410292471732012379 17802600 8 18410570690911658530 17804303 29 18410577270943876980 19591789 44 18410855460128194274 200 152 18060133237053346751 20510252 161 18413672409092850929 20645477 70 18342178864868339550 21267235 1 18410864260516664482 21501502 16 18410573989451712679 221490 88 18337397140016846338 2334 1 18194401323439247885 23402539 116 18342168930170848167 23463225 33 18408604772737386532 23557571 272 18343310257579119015 23559900 14 18270397188325104258 238 59 16020815965365847229 2748010 2 18122342642679622557 3004659 81 18261399893666024270 3286 77 18409165536526139165 335352 9 18338798896893110228 350125 39 18410014312379779244 4214541 1 18410856533891091297 474 4 17459195243118839324 5104073 3 18410293609691682936 7364860 26 18270118045177849936 77779 3 18410857663446521062 8809292 202 18334017180953512834 9709674 26 18411706482176182926 9981440 41 17400074670302544848 > <PUBCHEM_SHAPE_MULTIPOLES> 396.36 9.14 2.83 0.64 0 1.16 0 -0.97 0 0 0 0 0.07 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 835.946 > <PUBCHEM_SHAPE_VOLUME> 229.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2163: 1,2,3,7,8,9-Hexachlorodibenzofuran