PC-Compounds ::= { { id { id cid 53395228 }, 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 }, element { mg, o, o, o, o, o, o, o, o, o, o, 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 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 12, 28, 13, 29, 14, 30, 15, 31, 16, 32, 17, 33, 18, 19, 18, 19, 14, 16, 20, 15, 17, 21, 18, 22, 19, 23, 24, 25, 26, 27 }, order { single, single, 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 } }, stereo { tetrahedral { center 12, above 2, top 14, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 15, bottom 17, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 18, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 13, bottom 19, below 23, parity any, 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 }, conformers { { x { { 77331, 10, -4 }, { 4269, 10, -3 }, { 111972, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 129292, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 111972, 10, -4 }, { 5135, 10, -3 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 120632, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 48059, 10, -4 }, { 106603, 10, -4 }, { 5672, 10, -3 }, { 108681, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 3732, 10, -3 }, { 117341, 10, -4 }, { 45981, 10, -4 }, { 108681, 10, -4 }, { 2, 10, 0 }, { 134662, 10, -4 } }, y { { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 156, 10, -2 }, { 156, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy }, aid1 { 12, 13, 14, 15 }, aid2 { 2, 3, 4, 5 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 956, 10, -1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C0703C000000200000000000000000000000000000000000 00000000000000000000001A00000800000814A080020008000002000800009008020000000000 000000014000000110140000000040000520000100004200000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3,4-trihydroxybutanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3,4-trihydroxybutanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3,4-trihydroxybutanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3,4-trihydroxybutanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3,4-tris(oxidanyl)butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3,4-trihydroxybutyrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C4H8O5.Mg/c2*5-1-2(6)3(7)4(8)9;/h2*2-3,5-7H,1H2, (H,8,9);/q;;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YVJOHOWNFPQSPP-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.0437383" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H14MgO10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.50" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.[Mg+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(C(C(C(=O)[O-])O)O)O.C(C(C(C(=O)[O-])O)O)O.[Mg+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 202, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.0437383" } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }