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Showing structure for T3D2068: 1,2,8-Trichlorodibenzo-p-dioxin
158067 -OEChem-10171907083D 22 24 0 0 0 0 0 0 0999 V2000 -2.3597 -2.6384 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 -0.8441 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 -1.4904 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -1.0693 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 1.7798 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.1179 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 -0.4076 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.9843 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 1.8875 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 -1.1771 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 1.6151 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 1.2577 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 -0.5473 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.8464 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 2.9725 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -2.2622 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 2.6992 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 1.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 1.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158067 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.17 5 -0.17 6 0.08 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 6 4 5 6 7 8 9 rings 6 6 7 10 11 14 15 rings 6 8 9 12 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> 0002697300000001 > <PUBCHEM_MMFF94_ENERGY> 47.7042 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411696599540681360 10616163 171 18412265051405419630 10967382 1 18410855477334424231 11132069 177 18410287029954914912 11471102 20 18409727382973678012 12032990 46 18410577279470683336 12251169 10 18411700984569947535 12403259 226 18411130338083332113 12555020 224 18410001131499805111 13140716 1 18412267267428585875 13288520 33 18340207397369266174 13675066 3 18131061628723658298 13690532 89 18410292501590087137 13862211 1 18412260666771116663 14115302 16 17968103065799571839 14144814 61 18410575067536126289 14965852 173 18411699910854627222 15042514 8 18337957895769831315 15196674 1 18410856551050134309 15442244 35 18410573959766775768 15536298 74 18341893004750858568 16945 1 18410575054661793249 17492 89 18337391672682260178 17802600 8 18411133632291047472 17804303 29 18412829062215301700 18186145 218 17749383776143181982 18522853 276 18413106169025649625 19141452 34 18272091643043908055 200 152 18131347501177193705 20281475 54 18338800116679561748 20510252 161 18272371936756828625 20645477 70 18411982451358007726 21267235 1 18410301301983702202 21501502 16 18410295847580789228 221490 88 18336272357101947170 23366157 5 18041839640443464772 23402539 116 18343576340068131183 23463225 33 18409167710027698916 23557571 272 18202572752370897900 23559900 14 18413665812587482560 2748010 2 18411134774752322340 2871803 45 18261105283776839275 296302 2 8790882990776206465 335352 9 18338516331015688477 3545911 37 18411419548743983584 4214541 1 18410855434363697728 474 4 17241335818795158508 5104073 3 18412545405252715856 54173680 148 18337674247138514851 559249 180 18189892020306636386 633830 44 16877948234910737612 69090 78 18412823603586142615 7364860 26 18341331210138767896 77779 3 18410576188654446220 8809292 202 18334861644538512851 9709674 26 18341899575629133838 9981440 41 17396704654421128896 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 9.07 2.25 0.61 2.36 0.33 0 2.99 0 -0.53 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.461 > <PUBCHEM_SHAPE_VOLUME> 190.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2068: 1,2,8-Trichlorodibenzo-p-dioxin