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Showing structure for T3D0389: Biphenyl
7095 -OEChem-09042106113D 22 23 0 0 0 0 0 0 0999 V2000 0.7234 -0.0002 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.0003 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.7348 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -0.9586 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -0.7350 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.9588 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 0.7351 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -0.9588 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -0.7348 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 0.9586 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 1.3132 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -1.7130 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.3134 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.7134 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 1.3074 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -1.7054 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -1.3069 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 1.7049 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 0.0003 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5992 -0.0004 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7095 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 3 5 7 9 11 rings 6 2 4 6 8 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 00001BB700000001 > <PUBCHEM_MMFF94_ENERGY> 38.256 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 13118001097920812762 10608611 8 18412820287418047288 10857977 72 18261110807168007533 11031198 65 12179852692830844418 11471102 20 12829204481854978166 124424 183 18339070515304822778 12932764 1 16153425056013433573 13296908 3 18413673512725274919 13538477 17 16588027947872840099 13581323 91 17676202481021194027 14144814 61 16081087073604382536 14993402 34 16153427250736635167 15219456 202 18343020003731355648 15279307 12 16153425056029336323 15669948 3 17603589672361182763 15775835 57 16153430532112586245 16945 1 17894911828239509505 17844478 74 18343308067224990585 18175812 5 18413107290006637845 18186145 218 14201400482224288026 190213 19 16081087082189048970 19049666 15 18196936573777391452 19422 9 16081370747609656346 200 152 14201395019162953211 20201158 50 18272090478506130686 20279233 1 18413106160435669438 20645464 45 18411133645492259227 20645477 70 12685355375276618161 20715346 28 18341612645937942283 21639500 275 13623823790001250022 23402539 116 18260534624288446349 23559900 14 18261109626532198494 3248919 1 16008466533929093425 369184 2 13479133493109123717 474 4 15287068266727619620 57812782 119 18413384336882622086 6333449 129 18335136492833976503 69090 78 18201432606221396103 77492 1 16081088177405689858 8030462 33 16298107600668613161 > <PUBCHEM_SHAPE_MULTIPOLES> 246.95 6.08 1.1 1.1 0 0 0 0 0 0.62 0 -0.62 0 -0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 536.67 > <PUBCHEM_SHAPE_VOLUME> 125.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0389: Biphenyl