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Showing structure for CHEM046226: 1,2,3,5,7-pentamethylnaphthalene
15127899 -OEChem-10111915023D 33 34 0 0 0 0 0 0 0999 V2000 0.2212 -0.6227 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 -1.2592 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -0.5122 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 0.8785 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 1.4278 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 1.5273 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -1.3587 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 -0.7097 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 0.6808 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 -2.7557 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -1.2002 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4004 1.7002 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 2.9194 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -1.5069 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 2.6147 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -2.4461 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 1.1791 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -3.1642 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 -3.1634 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -3.1639 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 -1.8189 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -0.5291 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -1.8210 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 1.5047 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 2.7731 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 1.5045 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 3.3471 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 3.2382 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 3.3474 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -0.9420 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 -2.4206 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -1.7828 -1.0240 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 8 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 15 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 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15127899 > <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 0.14 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 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 2 3 4 5 7 rings 6 1 2 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00E6D55B00000001 > <PUBCHEM_MMFF94_ENERGY> 53.4584 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.175 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410571833526173929 10967382 1 18266459999724466918 11132069 177 18339637824507624698 11471102 20 18410288133882666879 11680986 33 18265334082701130250 12032990 46 18339929216706519350 13140716 1 18411424986125244409 13380535 21 18121791778732504200 13380535 76 18267302032801095623 13897977 150 18050846916416442069 14144814 61 18410856568308936546 14325111 11 18410573989552173313 14648413 74 18337954596801931192 14790565 3 17979371763063193704 14911166 2 18265891363403332989 15196674 1 18410855447380468420 15375462 189 17896319117181792290 15442244 35 18411136935257872826 15536298 74 18342738541929755680 16945 1 18266458887275222212 17804303 29 18412548678365869654 17990270 104 18410854391013640520 193761 8 18266458895917930308 19591789 44 16468695386783270768 19973954 147 18338236088757894864 200 152 18060125545146520215 20510252 161 18272370884299794193 20511035 2 18130217263659363332 20559304 39 18337954605439305904 20588541 1 18194404385624271045 21267235 1 18410583876482746035 21501502 16 18411140276642364717 221490 88 18336271244257154491 2334 1 18410856594332071181 23366157 5 18041558165403346628 23402539 116 18198893730635306230 23419403 2 16325603118051409184 23463225 33 18409167697084560332 23552423 10 18191306189675120228 23559900 14 18342175511110693934 25 1 17901656078051428037 2748010 2 18410572847043205077 335352 9 18266459810745925821 350125 39 18410018740939454377 43471831 8 17760642964469861160 45790113 53 18410579513117259107 5104073 3 18411136926551914072 528886 8 18267016163603186971 53812653 166 18268425746068288400 589210 1 18266459995519241856 7364860 26 18269556207774068944 74978 22 18410574011032057244 7832392 63 18339921498433952169 8809292 202 18334862683909912538 9709674 26 18339361984280482758 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 5.53 2.85 0.62 0.12 0.43 0 -0.78 0 0.14 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 667.51 > <PUBCHEM_SHAPE_VOLUME> 164.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM046226: 1,2,3,5,7-pentamethylnaphthalene
