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Showing structure for T3D2437: 2,4,9-Trichlorodibenzofuran
54936 -OEChem-10171907493D 21 23 0 0 0 0 0 0 0999 V2000 1.8391 2.8797 -0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -2.9013 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 2.3863 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2492 -1.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 0.3859 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 0.2928 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -0.9238 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -1.0668 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 1.4335 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 1.2091 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -1.2701 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -1.5861 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 1.1162 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -0.2128 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 0.7165 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 -0.6570 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 2.4723 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -2.6531 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 -0.4319 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 1.4054 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 -1.0110 0.0002 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 13 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 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54936 > <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 0.18 14 -0.15 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 11 13 14 rings 6 6 8 10 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> 0000D69800000001 > <PUBCHEM_MMFF94_ENERGY> 32.4596 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411134761904486544 10967382 1 18194682566371615044 11132069 177 18410288078064033176 11471102 20 18266736887665880893 11578080 2 17058632183547037075 12251169 10 18410295800299056889 12500047 106 18410006598697494045 12507560 14 17905034855391885651 12730499 353 17755573851311169509 13140716 1 18410853269731842464 13380535 76 18269552750130054567 14144814 61 18410573972493376730 14178342 30 18337936970329832842 14223421 5 18266741470364025299 14325111 11 18410575084832020384 14648413 74 18410012165080656824 14790565 3 17979088089078999828 15196674 1 18410856542855624228 15375462 6 18122344846008433966 15442244 35 18410291372330303418 15536298 74 18343020008485245792 15775835 57 18262242122786114740 16945 1 18410575054608987271 17804303 29 18410297973673821502 18186145 218 18202293502050219816 193761 8 18338799038669189605 19591789 44 17762059839425427717 20510252 161 18198063779444021737 21267235 1 18410583885088439910 21501502 16 18336547204648603916 21524375 3 18189618242201151977 22094290 62 18338516339611183256 221490 88 18337679736249052986 2334 1 18266741461758259908 23402539 116 18127678349334295340 23463225 33 18408322155700282216 23558518 356 18188771789429375537 23559900 14 18271524192286318882 25 1 18192428572067180933 2748010 2 18339359772387707876 335352 9 18194401091563755358 34934 24 18337665309485333402 350125 39 18338241582005534585 5104073 3 18410572886035430744 69090 78 18338231566610934893 7364860 26 18269556194904991296 74978 22 18410572877060451277 7832392 63 18411135805760679628 81228 2 18042686281338857619 8809292 202 18334861640254173034 9709674 26 18341897393785786487 > <PUBCHEM_SHAPE_MULTIPOLES> 329.01 6.34 3.05 0.62 0.24 0.28 0 0.92 0 -1.58 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 715.024 > <PUBCHEM_SHAPE_VOLUME> 183.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2437: 2,4,9-Trichlorodibenzofuran