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Showing structure for CHEM007924: 9,10-Dimethylanthracene
13076 -OEChem-09292108563D 30 32 0 0 0 0 0 0 0999 V2000 -1.2252 0.7061 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 0.7061 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -0.7061 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.3937 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 1.3929 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -1.3929 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 1.3929 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 2.8988 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.8986 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 0.6956 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -0.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 2.4742 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 -2.4741 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 2.4742 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 -2.4742 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 3.3309 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 3.3285 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 3.2778 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -3.2773 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -3.3302 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -3.3293 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5996 1.2383 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5996 -1.2384 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 1.2382 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 -1.2384 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13076 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 0.14 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 20 0.15 27 0.15 28 0.15 29 0.15 30 0.15 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 2 3 4 5 6 rings 6 1 2 7 8 13 14 rings 6 3 4 9 10 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> 0000331400000001 > <PUBCHEM_MMFF94_ENERGY> 67.9369 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.275 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18338224994989569483 10608611 8 18410852165888603041 108231 29 18271525385327287624 10967382 1 18410573980893569510 11132069 177 18412257328953384008 11471102 20 18410569565962491069 11680986 33 18050286173954865849 11806522 49 18339637957936648919 12032990 46 18410580586516276035 12382932 28 18412263908790585953 13132413 78 18412265055657948637 13140716 1 18410573942201778624 13221675 6 18410573989451823106 13380535 76 18410573989446834179 14144814 61 18410855473013063834 14325111 11 18410575088968706144 14614273 12 18116146684488706709 14790565 3 18338815462572219972 15196674 1 18410573985151451141 15309172 13 18411708689973554299 15442244 35 18122062005501349970 15536298 74 18343302565656487046 16945 1 18410855464423129094 18186145 218 18412267203120101316 193761 8 17689997838613741581 19591789 44 18410857663447034243 200 152 18131060559477183903 20510252 161 18272088271125276920 20511035 2 17769373056397270172 20645476 183 17896619451233266630 20905425 154 18053102817887212398 21029758 11 18342451577990349321 21267235 1 18410583880756471398 21501502 16 18410856555344822272 21634736 98 17840289340344206903 2334 1 18410575119022817287 23402539 116 18271516563780777822 23419403 2 15970105810218218235 23463225 33 18408603647587869196 23559900 14 18343302574895391588 2748010 2 18410575088958046318 335352 9 18050285860342989246 34934 24 18410846668330126378 43471831 8 18335699378041661362 5104073 3 18410575093253014504 528886 8 18411414003445170090 537710 114 18409173228876148948 53812653 166 18342453776739175088 54173680 148 18048880985167974795 589210 1 17690280829719189025 69090 78 18342452672890427319 7364860 26 18125159338062204686 84936 31 15983701009650714742 8809292 202 18261116283088078715 9709674 26 18340492252427664766 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 5.84 2.64 0.62 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 742.175 > <PUBCHEM_SHAPE_VOLUME> 161.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007924: 9,10-Dimethylanthracene
