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Showing structure for CHEM016155: 1,4-Dimethylphenanthrene
62758 -OEChem-10091911183D 30 32 0 0 0 0 0 0 0999 V2000 0.3938 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -1.6361 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 0.6597 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 2.0418 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -1.7354 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -0.5870 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 -1.3176 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -2.9872 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 1.2523 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 1.8574 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -1.1229 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 0.1626 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 2.9551 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 3.1941 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 -2.6950 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 -0.6816 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -2.3605 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -3.7999 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -3.1532 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 -3.1532 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 2.2535 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 1.5748 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 2.4654 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 2.4645 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -1.9781 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 0.3191 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 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 16 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 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> 62758 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 25 0.15 29 0.15 30 0.15 4 -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 5 7 8 rings 6 1 2 4 6 9 10 rings 6 3 5 11 13 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> 0000F52600000001 > <PUBCHEM_MMFF94_ENERGY> 69.4443 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.272 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17257934789484293007 10608611 8 18336824204227557957 10967382 1 18338516442658431494 10980938 120 18410856568235018434 11132069 177 18410567388129287408 11471102 20 18410569583210990493 11578080 2 16808127992501018470 11806522 49 18267581484864066743 12382932 28 18412263908975098361 13140716 1 18410575046040048186 13221675 6 18339361864089697367 13380535 76 18408602590873154571 13897977 150 18410571760458800533 14144814 61 18411138030590623377 14178342 30 17979907225356997512 14251717 144 18411412929983089807 14790565 3 18193572282993293365 15196674 1 18410855468960780453 15219456 202 18408321073226209317 15309172 13 18339370754650732411 15442244 35 18123470471000459426 15536298 74 18343302565603817508 16945 1 18122344575536238020 18186145 218 18412549799146703180 193761 8 17906452130064000388 19591789 44 18194687192309914166 200 152 18130495397536542349 20201158 50 18336827502915240147 20510252 161 18272374204040748433 20645477 70 18341045225456498087 21267235 1 18411146809456602319 21501502 16 18339362959316861929 221490 88 18409176493220261338 22721475 48 18339083666146490859 2334 1 18410575123402219594 23402539 116 18270390707023912286 23463225 33 18408602539470489072 23559900 14 18268140955931005378 2748010 2 18410013247169516886 2871803 45 18409725158206992591 335352 9 18050286972818731117 34934 24 18412255151684611173 43471831 8 18408318887061702898 5104073 3 18410012126489060577 528886 8 18411414042126223520 53812653 166 18270678782980592312 7364860 26 18269837527841767670 8809292 202 18260835864673394331 9709674 26 18339365158514652023 > <PUBCHEM_SHAPE_MULTIPOLES> 329.27 5.74 2.76 0.62 1.32 0.68 0 -0.64 0 -0.86 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 739.573 > <PUBCHEM_SHAPE_VOLUME> 162.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016155: 1,4-Dimethylphenanthrene
