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Showing structure for T3D2170: 1,2,3,9-Tetrachlorodibenzofuran
55105 -OEChem-10171907103D 21 23 0 0 0 0 0 0 0999 V2000 -0.9030 2.7019 -0.0076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 2.7644 0.0076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 1.7528 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4798 -1.3414 0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 -2.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 0.0578 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 0.0826 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -1.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -1.2480 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 1.0241 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 1.0840 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 -1.7429 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -1.6587 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 0.5951 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -0.7649 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5945 0.7015 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 -0.6464 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -2.8043 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -2.7064 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 1.4461 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -0.9145 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55105 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 0.18 15 0.18 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 -0.18 5 -0.28 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 15 rings 6 7 9 11 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0000D74100000001 > <PUBCHEM_MMFF94_ENERGY> 52.8455 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410290324036581696 10967382 1 18266458891628218276 1100329 8 16825025136429368049 11132069 177 18411976927692201592 11471102 20 18410289250363394574 12032990 46 18410015459294257379 12403259 226 18409725145105975084 13140716 1 18410575089079632241 13221675 6 18410573955139564014 13583140 156 16878507813563037385 138480 1 14591803633480872080 13897977 150 18410852153330716365 14144814 61 18410855443233291762 14790565 3 15379390148181876803 15196674 1 18410575076236772068 15375462 6 18409450327354758638 15442244 35 18265894649264414730 15536298 74 18342739645593847940 16945 1 18338517417653060870 17802600 8 18409725183691862078 17804303 29 18410859832795285358 18186145 218 18201446856421386280 193761 8 17401769021646181415 19591789 44 18411138077940992419 200 152 18130780170958595359 20510252 161 18342458123335528705 20559304 39 18409448115858038272 21029758 11 18341044207707406593 21267235 1 18410583902241954846 21501502 16 18410576175590046866 221490 88 18336834176988554074 2334 1 18266741466053272676 23402539 116 18341603789752398894 23463225 33 18409449206373530092 23557571 272 18272942617202775350 23559900 14 18270113509956252842 238 59 16093437608721144173 2748010 2 18338797934820292660 335352 9 18266459797813551157 350125 39 18410296951197720585 474 4 17241897677821436468 5104073 3 18410854339252598226 537710 114 18337397165828705197 7364860 26 18269274724202057984 7832392 63 18339923688777511352 8809292 202 18334018250426704307 9709674 26 18411425011563050295 > <PUBCHEM_SHAPE_MULTIPOLES> 351.46 7.06 2.83 0.62 1.8 1.38 0 -0.86 0 0.1 0 0.02 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 757.286 > <PUBCHEM_SHAPE_VOLUME> 197.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2170: 1,2,3,9-Tetrachlorodibenzofuran