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Showing structure for T3D2115: 1,2,3,4,6,8-Hexachlorodibenzo-p-dioxin
42669 -OEChem-10171906173D 22 24 0 0 0 0 0 0 0999 V2000 -1.9540 -3.0609 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 3.2109 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 -1.5040 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 1.6439 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -3.0408 0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 1.6453 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -1.3479 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 1.5059 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -0.6200 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 0.7740 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -0.6161 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 0.7781 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 -1.3236 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 1.4733 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -1.3153 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 1.4815 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 -0.6253 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 0.7707 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -0.6128 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 0.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 2.5688 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 -1.1525 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42669 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.08 11 0.08 12 0.08 13 0.18 14 0.18 15 0.18 16 -0.15 17 0.18 18 0.18 19 -0.15 2 -0.18 20 0.18 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.17 8 -0.17 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 7 acceptor 1 8 acceptor 6 11 12 15 16 19 20 rings 6 7 8 9 10 11 12 rings 6 9 10 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000A6AD00000001 > <PUBCHEM_MMFF94_ENERGY> 56.1235 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269253756646246208 10366900 7 18130217259100626160 10411042 1 17762338423916307895 10608611 8 18411697656239578320 10616163 171 18339081600447043862 10967382 1 18338517542217739907 1100329 8 17691970362764369280 11578080 2 17169533131002639662 12107183 9 17762902060973949512 12173636 292 18338232652984771933 12236239 1 17894627085035734480 12390115 104 18200612314364594129 12553582 1 18267856358207121831 12839892 36 18337934771760589290 13140716 1 18051697938342559425 138480 1 17185876091291396003 14178342 30 18337377310548291426 14223421 5 18410856538449900182 14790565 3 18052544270771680761 15196674 1 18410856551060469447 15442244 35 18194401087427166706 15536298 74 18341613685784303534 16087824 20 18339641240188715327 16945 1 18410574006636850116 17492 89 18338516339712007715 1813 80 17167868555928143925 19591789 44 18049443643295124301 200 152 18131067160351463077 20510252 161 18342459218700077089 20645477 70 18273217461130036126 21267235 1 18338243759490669559 21421861 104 17968930873896952930 21501502 16 18411136892355724546 21859007 373 17244965065854304140 221490 88 18337961086566359922 2334 1 17689999354779434052 23366157 5 18114185177736756450 23402539 116 18343296007505267975 23402655 69 18342454837569697412 23557571 272 18272097140032003572 23558518 356 18261965028892181009 23559900 14 18270114587856030442 238 59 16599244882169239941 2748010 2 18265617571943584767 335352 9 17978510827934884604 34934 24 18410569600116630862 350125 39 18265618667112882721 3545911 37 18410013221484407916 4214541 1 18410573985183281536 474 4 17603872268799124492 5104073 3 18409730638273987643 58051976 378 18411701028041918692 59755656 215 18411421713597255846 69090 78 18411416172767599293 7364860 26 18340768131520710118 9709674 26 18411423899208601726 > <PUBCHEM_SHAPE_MULTIPOLES> 411.07 9.53 3.35 0.62 2.9 0.77 0 -1.97 0 -0.83 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.525 > <PUBCHEM_SHAPE_VOLUME> 237.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2115: 1,2,3,4,6,8-Hexachlorodibenzo-p-dioxin