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Showing structure for T3D2431: 1,3,9-Trichlorodibenzofuran
55120 -OEChem-10171907493D 21 23 0 0 0 0 0 0 0999 V2000 -0.8974 2.9268 0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 2.6541 -0.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 -0.6225 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 -1.9982 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 0.2044 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 0.0731 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -1.0922 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -1.2940 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 1.2769 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 0.9603 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -1.4020 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 0.9964 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -0.3205 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 0.4326 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -2.4311 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 -2.9196 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3857 1.8119 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 1.0882 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -1.3290 -0.0001 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 14 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 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55120 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 0.18 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 -0.18 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> 0000D75000000001 > <PUBCHEM_MMFF94_ENERGY> 46.3675 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18409726248817624596 10967382 1 18338799017178463908 11132069 177 18341324582544696769 11471102 20 18410290328384290159 11680986 33 18192435401228510609 12032990 46 18409453587498888211 12403259 226 18337666421496903572 13140716 1 18193832871885980354 13221675 6 18410856546770952294 138480 1 18410574032555100480 13897977 150 18267019638326843693 14144814 61 18410855417405452738 14790565 3 17615703159764300621 15196674 1 18410575046008444708 15375462 6 18409450292905304038 15442244 35 18121779431092184754 15536298 74 18343021120338404544 16945 1 18410856529707062694 17802600 8 18409725149353242196 193761 8 17906452125890456335 19591789 44 15958375356937795203 200 152 18201992223343148375 20510252 161 18270398291456252169 20559304 39 18409449185215230672 21029758 11 18412538821743141805 21267235 1 18410865347153868446 21501502 16 18338520711914004544 221490 88 18336271261479462059 2334 1 18050568748606662880 23402539 116 18271515447184330399 23463225 33 18409730664038483284 23559900 14 18411695491660353338 2748010 2 18050572038604352652 335352 9 18194682553660942813 350125 39 18410577270991914832 5104073 3 18410855412920445793 537710 114 18337397135890625629 69090 78 18343016709687047263 7364860 26 18341613767394145280 7832392 63 18051976913622001264 8809292 202 18260271866732200043 9709674 26 18411423899182357887 > <PUBCHEM_SHAPE_MULTIPOLES> 329.01 6.52 2.7 0.62 3.34 1.67 0 -1.58 0 -0.84 0 0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 717.22 > <PUBCHEM_SHAPE_VOLUME> 183.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2431: 1,3,9-Trichlorodibenzofuran