PC-Compound ::= { id { id cid 21967 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { ca, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 12, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 14, 24, 15, 25, 16, 34, 17, 35, 20, 36, 21, 37, 18, 19, 22, 38, 23, 39, 24, 25, 16, 18, 26, 17, 19, 27, 20, 28, 21, 29, 22, 23, 30, 31, 32, 33, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double } }, stereo { tetrahedral { center 14, above 2, top 16, bottom 18, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 19, below 27, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 20, bottom 14, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 21, bottom 15, below 29, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 70609, 10, -4 }, { 50929, 10, -4 }, { 91334, 10, -4 }, { 25896, 10, -4 }, { 95641, 10, -4 }, { 21738, 10, -4 }, { 114662, 10, -4 }, { 40051, 10, -4 }, { 7644, 10, -3 }, { 61807, 10, -4 }, { 65562, 10, -4 }, { 6853, 10, -3 }, { 80119, 10, -4 }, { 42839, 10, -4 }, { 90288, 10, -4 }, { 33328, 10, -4 }, { 9772, 10, -3 }, { 45929, 10, -4 }, { 80507, 10, -4 }, { 31249, 10, -4 }, { 10723, 10, -3 }, { 55929, 10, -4 }, { 75507, 10, -4 }, { 59019, 10, -4 }, { 82198, 10, -4 }, { 41509, 10, -4 }, { 98224, 10, -4 }, { 34617, 10, -4 }, { 91823, 10, -4 }, { 37445, 10, -4 }, { 32112, 10, -4 }, { 10432, 10, -3 }, { 112116, 10, -4 }, { 2, 10, 0 }, { 100248, 10, -4 }, { 20449, 10, -4 }, { 120558, 10, -4 }, { 67973, 10, -4 }, { 61918, 10, -4 } }, y { { -8517, 10, -4 }, { -1551, 10, -3 }, { 8422, 10, -4 }, { -24989, 10, -4 }, { 3484, 10, -3 }, { -5426, 10, -4 }, { 2866, 10, -3 }, { -38989, 10, -4 }, { 29582, 10, -4 }, { -38989, 10, -4 }, { 10741, 10, -4 }, { -18298, 10, -4 }, { -5426, 10, -4 }, { -21388, 10, -4 }, { 18368, 10, -4 }, { -18298, 10, -4 }, { 25059, 10, -4 }, { -30899, 10, -4 }, { 20447, 10, -4 }, { -8517, 10, -4 }, { 21969, 10, -4 }, { -30899, 10, -4 }, { 11786, 10, -4 }, { -21388, 10, -4 }, { 4355, 10, -4 }, { -12993, 10, -4 }, { 15321, 10, -4 }, { -24363, 10, -4 }, { 26975, 10, -4 }, { -83, 10, -2 }, { -2377, 10, -4 }, { 16494, 10, -4 }, { 18152, 10, -4 }, { -23074, 10, -4 }, { 38989, 10, -4 }, { 638, 10, -4 }, { 26744, 10, -4 }, { -38341, 10, -4 }, { 15757, 10, -4 } }, style { annotation { wavy, wavy, wedge-up, wedge-up }, aid1 { 14, 15, 16, 17 }, aid2 { 26, 27, 4, 5 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 232, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C0703C00000008000000000000000000000102000000000000 000000000000000000001A00000800000814A08002000800000600880080500002000800202000 00000140004811101600000400400005E000070000C22000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-furan-2- olate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo-2-furano late" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-o late" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "calcium;5-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl-4-oxidany lidene-furan-2-olate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "calcium;5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-keto-furan-2 -olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5, 7-8,10-11H,1H2;/q;;+2/p-2/t2*2-,5?;/m00./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "RHXPDRAHMJQEJT-DDZDWLNUSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 390011117, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C12H14CaO12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 39031036, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C(C(C1C(=O)C(=C(O1)[O-])O)O)O.C(C(C1C(=O)C(=C(O1)[O-])O)O)O. [Ca+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C([C@@H](C1C(=O)C(=C(O1)[O-])O)O)O.C([C@@H](C1C(=O)C(=C(O1)[ O-])O)O)O.[Ca+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 22, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 390011117, 10, -6 } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 10 } }