PC-Compounds ::= { { id { id cid 70620086 }, 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 }, element { mg, o, o, o, c, c, c, c, c, 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 }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 3, 4, 5, 5, 5, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 6, 7, 8, 6, 7, 8, 22, 9, 10, 11, 12, 14, 13, 15, 23, 24, 25, 16, 26, 17, 27, 18, 28, 19, 29, 20, 30, 21, 31, 20, 32, 21, 33, 34, 35 }, order { double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 7404, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 2515, 10, -3 }, { 3135, 10, -3 }, { 3755, 10, -3 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 28059, 10, -4 }, { 4001, 10, -3 }, { 0, 10, 0 }, { 4001, 10, -3 }, { 28059, 10, -4 }, { 5404, 10, -3 }, { 1403, 10, -3 }, { 5404, 10, -3 } }, y { { 362, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 562, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 662, 10, -2 }, { 212, 10, -2 }, { 512, 10, -2 }, { 112, 10, -2 }, { 712, 10, -2 }, { 112, 10, -2 }, { 562, 10, -2 }, { 62, 10, -2 }, { 662, 10, -2 }, { 35, 10, -1 }, { 262, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 243, 10, -2 }, { 693, 10, -2 }, { 243, 10, -2 }, { 45, 10, -1 }, { 81, 10, -2 }, { 774, 10, -2 }, { 81, 10, -2 }, { 531, 10, -2 }, { 0, 10, 0 }, { 693, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 13, 14, 15, 16, 17, 18, 19 }, aid2 { 12, 14, 13, 15, 16, 17, 18, 19, 20, 21, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 344, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07830000000200000000000000000000000000000003060 00000000000000014000001A00000000000D048098003200800000008802A05200000200002400 000888010000C80820328815108021002080000889870888C08E00000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H14O3.Mg/c1-12(18)15(16(19)13-8-4-2-5-9-13)17( 20)14-10-6-3-7-11-14;/h2-11,15H,1H3;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YXTZXCJISZOBQT-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "290.0793360" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H14MgO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "290.60" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C(C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Mg]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C(C(=O)C1=CC=CC=C1)C(=O)C2=CC=CC=C2.[Mg]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 512, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "290.0793360" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }