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Showing structure for FDB093625 (3,5-Dihydroxyphenylvaleric acid)
14080911 -OEChem-12282204023D 29 29 0 0 0 0 0 0 0999 V2000 -3.9447 2.3687 0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -2.4032 0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -0.1777 1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 0.1278 -1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 0.0009 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 0.0279 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 0.0894 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 0.0119 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.0159 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 -1.2028 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 1.2123 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 1.1976 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -1.2176 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -0.0020 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 -0.0174 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -0.9211 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 0.8327 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -0.8251 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 0.9193 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 1.0345 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -0.7136 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 0.8227 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -0.9530 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -2.1399 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 2.1608 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 -0.0289 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 2.1718 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 -2.2265 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 -0.1801 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 15 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14080911 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 23 21 42 45 8 17 46 26 14 30 15 18 11 32 27 34 44 39 7 43 35 3 41 22 6 48 38 10 24 36 40 19 16 20 25 4 2 5 47 33 12 13 28 9 31 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 0.08 14 0.66 15 -0.15 2 -0.53 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.5 3 -0.65 4 -0.57 6 0.14 8 -0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 14 anion 4 5 6 7 9 hydrophobe 6 8 10 11 12 13 15 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> 10 > <PUBCHEM_CONFORMER_ID> 00D6DB8F00000001 > <PUBCHEM_MMFF94_ENERGY> 24.2432 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.578 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 16486960817831367812 10680689 15 17989484134389892138 10912923 1 17967253113726408644 11046707 91 18041275556001174095 11315181 36 18259982699800981532 12091667 2 17918267663127361908 12107183 9 17758389678412674370 12236239 1 17676207978779747477 13167823 11 18333729122377610234 13214271 11 18273493464244344165 13675066 3 17846497050061237292 13760787 5 16370729231877493270 17834072 33 18040719203507753820 17844677 252 18343588473234983496 1813 80 16733275547184455742 19433438 28 18201716292921232264 19489759 90 18271802415244623841 200 152 16081083796612946631 20281475 54 18040427789987353922 20645477 56 18341055116824436489 20645477 70 14056982907329502792 20828058 44 18407758131915353166 21650355 55 18410295856671714813 2297311 6 18271820028990011548 23175994 123 16988566813761956960 23402539 116 18040710381170239094 23557571 272 18201452362564380261 23559900 14 18264199386991682001 4214541 1 18410573976751621988 5104073 3 18409731806790376800 57265010 4 18410012126415148297 573450 72 18261106370414010866 77779 3 18410857663958068148 90127 26 17846495946260072984 > <PUBCHEM_SHAPE_MULTIPOLES> 285.22 12.22 1.6 0.9 17.84 0.03 0.04 0.18 -2.65 -3.36 -0.22 0.69 -0.01 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 580.34 > <PUBCHEM_SHAPE_VOLUME> 165.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093625 (3,5-Dihydroxyphenylvaleric acid)
