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Showing structure for T3D2238: 2,3,4-Trichlorodibenzofuran
42131 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 -2.0375 -2.8349 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 2.4741 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -0.5945 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -1.5502 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 0.6030 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.5887 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -0.7307 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -0.7526 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 1.5970 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 1.5626 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.1996 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -0.1459 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 1.1433 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -0.2141 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 2.6470 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 2.6220 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -2.2544 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 1.8870 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -0.5106 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 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 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42131 > <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 0.18 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 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 10 13 14 rings 6 6 8 11 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> 0000A49300000001 > <PUBCHEM_MMFF94_ENERGY> 33.4347 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18412260649137521320 10616163 171 18339927116246238502 10967382 1 18410575089132275426 11132069 177 18339075003292426536 11471102 20 18410570708154727454 11578080 2 16914802898316678371 12251169 10 18409448098356396242 12390115 104 18200331926193970401 12500047 106 18411131411877455408 13140716 1 18050293870995176857 13221675 6 18410293631224716187 13380535 76 18341329989892886503 14144814 61 18409729538994448152 14325111 11 18410856542644868000 15196674 1 18410573955224057476 15219456 202 18341897355077826420 15309172 13 18267031561403971025 15442244 35 18337669698899822338 15536298 74 18342176665828856668 16945 1 18410575097548026278 17802600 8 18411695499997164736 17804303 29 18339646642333900734 18186145 218 18270123392116844772 193761 8 15168264149470650466 200 152 18131343116585335901 20510252 161 18271810094846856449 21029758 11 18343294899356576825 21267235 1 18410020935287895466 21501502 16 18409446994707985230 2334 1 18266741462011538950 23402539 116 18341886416402850199 23402655 69 18342171133489272381 23463225 33 18408040710767334612 23557571 272 18201166507053362956 23559900 14 18271524183633113278 2748010 2 18339642368514497518 335352 9 18194401078779080246 4214541 1 18410573963787631300 474 4 17241335818837369500 5104073 3 18410011001070589392 54173680 148 18265335191029929123 69090 78 18412823594843298671 7364860 26 18124595284655512206 7832392 63 18410009918949923908 8809292 202 18334860575081178115 9709674 26 18342181054916623086 > <PUBCHEM_SHAPE_MULTIPOLES> 329.01 7.39 2.49 0.62 1.65 0.32 0 -1.07 0 -1.93 0 -0.03 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 714.573 > <PUBCHEM_SHAPE_VOLUME> 184 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2238: 2,3,4-Trichlorodibenzofuran