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Showing structure for CHEM046224: 2,3,6,7-tetramethylnaphthalene
70812 -OEChem-10111915023D 30 31 0 0 0 0 0 0 0999 V2000 0.0000 0.7076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.7076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 0.6957 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 0.6958 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -0.6960 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -0.6959 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 1.3943 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 1.3945 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -1.3945 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 1.4640 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 1.4642 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -1.4636 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 -1.4641 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 2.4830 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 2.4832 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.4832 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -2.4831 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 1.2330 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 1.2323 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 2.5456 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3026 1.2326 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 2.5459 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 1.2334 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -1.2329 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 -2.5453 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 -1.2316 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 -1.2330 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 -1.2326 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 -2.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70812 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 10 -0.15 11 0.14 12 0.14 13 0.14 14 0.14 15 0.15 16 0.15 17 0.15 18 0.15 3 -0.14 4 -0.14 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 2 3 5 7 9 rings 6 1 2 4 6 8 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0001149C00000001 > <PUBCHEM_MMFF94_ENERGY> 41.8646 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.175 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18340476790476697291 10608611 8 18410853265400256800 10967382 1 18266178516215837444 11132069 177 18411412882580109576 11471102 20 18410851036401706253 11769659 78 18410570686616775682 11806522 49 18265611168469424551 12032990 46 18410579487004875619 13140716 1 18410575041713406361 13296908 3 18410575084663234822 14144814 61 18410856576819658898 14325111 11 18410856568229906048 14576447 43 17840856688344444583 15196674 1 18410575084663078916 15219456 202 18411700988870170080 15442244 35 18338798905751881456 15536298 74 18342176670065710724 15775835 57 18410579482709862848 16945 1 18410856559639789574 17804303 29 18340209592150353862 18186145 218 17967529047594057286 19422 9 18410578387493020486 200 152 18131340939142418463 20201158 50 18269554953116039446 20510252 161 18343587364874835097 20645477 70 18342173336770591583 21267235 1 18410864260516657986 21501502 16 18410856563934756869 21501925 9 18410000049115006434 221490 88 18409175415294161882 2334 1 18410855494487900167 23402539 116 18271232825066080374 23402655 69 18342164537115844637 23463225 33 18408885114143417862 23552423 10 18333450958229542102 23559900 14 18342172207943200642 2748010 2 18410856563934757031 3312278 4 18413673525752744689 335352 9 18266459793508008382 5104073 3 18410573985151452112 528886 8 18411131398992280833 53812653 166 18271802484196560296 57096353 35 18338516464127967838 63268167 104 18412830187359499064 69090 78 18341044130218582397 7364860 26 18343021091006830510 8809292 202 18334019358586444867 9709674 26 18410296942713391454 > <PUBCHEM_SHAPE_MULTIPOLES> 288.11 6.68 1.99 0.62 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 623.108 > <PUBCHEM_SHAPE_VOLUME> 149.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046224: 2,3,6,7-tetramethylnaphthalene
