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Showing structure for T3D2142: 1,2,3,4,6-Pentachlorodibenzofuran
55127 -OEChem-03232317523D 21 23 0 0 0 0 0 0 0999 V2000 -1.1011 3.0748 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -3.1674 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 1.8028 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 -2.3076 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3447 -1.3318 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -1.4573 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.5589 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 0.7711 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -0.4945 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 1.3822 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -1.4468 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 1.8938 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -0.7263 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 0.7814 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 -0.6087 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 1.6921 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 0.4041 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 2.9097 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 2.5521 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 0.2915 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 55127 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.18 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 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 -0.18 6 -0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 12 15 16 rings 6 8 10 13 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000D75700000001 > <PUBCHEM_MMFF94_ENERGY> 39.6194 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411697707694848320 10616163 171 18339927146432270398 10967382 1 18338516459880498694 1100329 8 16608573061440826715 11132069 177 18412539907715876608 11578080 2 17058633282620905923 12173636 292 18338513041340161333 12403259 226 18411132498567543268 12553582 1 17906173206319631683 13140716 1 18338806611234544545 13583140 156 13901925392049929271 14178342 30 18265880527548803506 14790565 3 18196099832982647961 15196674 1 18410575071799328005 15309172 13 18339370643335108057 15375462 6 18339081596299321422 15442244 35 18338516327184983458 15536298 74 18413670210301443752 16945 1 18410855430237464038 17492 89 18410292501696472226 17804303 29 18339929216674682542 18186145 218 17895188874693656862 19591789 44 18265897947413981219 200 152 18059848481117027213 20510252 161 18342740710846113945 21029758 11 18341888658428629741 21267235 1 18338243750958731238 21501502 16 18412263938849971660 221490 88 18409174298623595042 2334 1 18266741470353456262 23366157 5 18113618998046686044 23402539 116 18271517680720188199 23463225 33 18410012152127014116 23557571 272 18272380814258933604 23559900 14 18342171125500470914 238 59 16454286359953206421 2748010 2 18268147732845780708 335352 9 18266740168978379004 34934 24 18267297818963515478 350125 39 18193562168339523272 474 4 17169556422668652076 5104073 3 18411136917925023712 69090 78 18411133619680244325 7364860 26 18413670232108693594 7832392 63 18410854386761020628 8809292 202 18335987475736142330 9709674 26 18412548725426335462 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 7.48 3.26 0.62 0.79 0.31 0 0.79 0 -0.88 0 -0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 794.89 > <PUBCHEM_SHAPE_VOLUME> 214.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2142: 1,2,3,4,6-Pentachlorodibenzofuran