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Showing structure for CHEM024683: 1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione
5317271 -OEChem-09042103043D 34 34 0 0 0 0 0 0 0999 V2000 -0.2512 -2.6069 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 2.1688 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 0.0702 0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7934 -0.4672 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 0.7852 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -0.2213 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -1.3744 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.0297 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -0.3238 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -0.2829 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 -1.2764 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 1.1278 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -0.0252 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 0.3163 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 0.3597 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -3.2807 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 2.6211 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 1.3799 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -1.3154 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 0.2960 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -2.1741 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 2.1274 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -0.6504 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 0.7533 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 1.0100 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -4.1883 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 -2.6580 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -3.5669 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 2.9370 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 1.8421 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 3.4817 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 1.9923 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 1.2679 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 1.8646 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5317271 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 26 3 30 20 9 28 17 13 16 23 31 19 10 4 32 12 14 5 29 6 33 22 8 25 18 24 27 21 7 11 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 10 0.12 11 -0.15 12 -0.15 13 0.08 14 0.45 15 0.06 16 0.28 17 0.28 18 0.28 2 -0.36 21 0.15 22 0.15 3 -0.36 4 -0.57 5 -0.57 6 0.09 7 0.08 8 0.08 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 10 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 6 7 8 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0051229700000001 > <PUBCHEM_MMFF94_ENERGY> 77.6025 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.529 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18410855447306661001 12119455 92 17418369186377961678 12236239 1 17530972392971941004 12251169 10 18410848893656182824 12633257 1 18270947029911595520 13140716 1 18264500649220140961 13172582 1 18335425689903363991 13544592 271 18409738339720236347 14178342 30 18339092505822293139 14787075 74 17775276210105155041 15375462 189 17603859031398532664 15375462 478 17458341910051780848 15669948 3 18265613363440325350 15852999 172 17774454861665273198 16945 1 18272650185711614863 17846911 113 18412543201886967537 1813 80 16660924362626282506 19784866 170 18336553711624355753 20510252 161 18272371919091838240 20511035 2 17972054783862523461 20600515 1 18411702131674726108 212916 134 18130211714377189522 21452121 103 18197776596571936075 21501502 16 18047759487844749037 22182313 1 17900547774831169533 2334 1 18048047272592511065 23402539 116 18342446058593117438 23419403 2 17049308380240091765 23557571 272 17916319396567563238 23559900 14 18271822198338860462 2748010 2 17902805059275620677 3250762 1 17616529554077890725 350125 39 18122629353664676210 4072396 5 18187358788560566681 58807428 26 18409725132258289274 7364860 26 17984425126851339047 81228 2 17754758030219559021 90316 7 18187350035412384208 > <PUBCHEM_SHAPE_MULTIPOLES> 341.08 7.2 2.68 1.26 1.59 1.38 0.17 -2.92 -3.9 -0.9 1.35 0.94 -0.24 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 701.234 > <PUBCHEM_SHAPE_VOLUME> 197.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024683: 1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione
