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Showing structure for FDB021334 (2,3-Dimethylellagic acid)
5316858 -OEChem-03242309013D 34 37 0 0 0 0 0 0 0999 V2000 -0.6787 2.2226 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -2.3064 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 1.7618 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 -0.8312 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -1.8454 -0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 0.7473 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 -3.7761 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 3.6921 0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -0.1696 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 0.0857 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -1.4708 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 0.8986 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 1.3870 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -0.9825 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 0.7024 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -1.6893 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -0.6013 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -2.6184 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 -0.7862 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 2.5345 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 1.6055 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 0.5175 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 1.9189 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 -0.9964 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -2.6977 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 2.6136 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 -1.5873 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 -0.0135 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 1.4917 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 2.9904 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 1.4691 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -0.0992 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 -1.8687 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0974 -1.1571 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 18 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 19 22 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5316858 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.23 11 0.09 12 0.08 13 0.09 14 0.08 15 0.08 16 -0.15 17 0.08 18 0.63 19 0.08 2 -0.23 20 0.63 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.15 26 0.15 27 0.45 28 0.45 3 -0.36 4 -0.36 5 -0.53 6 -0.53 7 -0.57 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 6 1 9 10 12 13 20 rings 6 10 13 14 19 21 22 rings 6 2 9 10 11 14 18 rings 6 9 11 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 15 > <PUBCHEM_CONFORMER_ID> 005120FA00000001 > <PUBCHEM_MMFF94_ENERGY> 111.4405 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.885 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18195248815119382966 10498660 4 18338519638367320516 10693767 8 17914877778215955263 10967382 1 18411418449052916814 1100329 8 18196092363648417498 12035758 1 18339360889327112346 12403259 226 18408881871612167853 12553582 1 18339634637879319764 12838862 33 18267566048561895584 13132413 78 18413388717818089365 13140716 1 18266460893046048802 13583140 156 17096063892572429099 138480 1 17762618395501295822 14790565 3 18410866472646653860 15081414 286 18342466945404258000 15196674 1 18410292480305167734 16945 1 18122903397915272644 19591789 44 18411136909467242814 20028762 73 18058168504602246799 20510252 161 18272090474300860552 20739085 24 18265357060771233593 20905425 154 17910114612255757566 21197605 99 17834691757282461915 21267235 1 18410583902595103378 21279426 13 18265895765528384294 21421861 104 17684090184128427594 221490 88 18264212580824922561 22182313 1 18340498784940767463 2334 1 18411418427456637622 23402539 116 18271233967970434310 23558518 356 17541375086972602122 23559900 14 18342736279004126190 238 59 17976215219934835149 2748010 2 18411136930825729518 335352 9 18339644558979408846 34934 24 18338508638713553613 350125 39 18337677515888162897 5104073 3 18410009897184762584 7364860 26 18197216060464358168 7832392 63 18196932395338974662 9709674 26 18338519741299245167 > <PUBCHEM_SHAPE_MULTIPOLES> 446.95 8.3 3.52 0.71 1.38 0.11 0.02 -0.44 0.51 -0.26 -0.18 0.54 -0.04 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 1017.773 > <PUBCHEM_SHAPE_VOLUME> 232.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021334 (2,3-Dimethylellagic acid)
