PC-Compounds ::= { { id { id cid 70605421 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { na, o, o, o, o, o, o, o, o, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h }, radical { { aid 1, type doublet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 27, 28, 28, 29, 30, 32, 32, 32 }, aid2 { 12, 15, 12, 16, 18, 28, 26, 53, 24, 30, 31, 54, 31, 11, 12, 33, 34, 13, 35, 36, 37, 14, 38, 39, 40, 41, 42, 17, 20, 22, 23, 18, 43, 19, 21, 24, 21, 44, 45, 26, 46, 27, 47, 29, 26, 27, 30, 48, 29, 31, 49, 32, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 3, bottom 10, below 37, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 6115, 10, -3 }, { 60679, 10, -4 }, { 43359, 10, -4 }, { 9598, 10, -3 }, { 8718, 10, -4 }, { 9598, 10, -3 }, { 0, 10, 0 }, { 121961, 10, -4 }, { 113301, 10, -4 }, { 51961, 10, -4 }, { 43282, 10, -4 }, { 52, 10, -1 }, { 43243, 10, -4 }, { 51884, 10, -4 }, { 6932, 10, -3 }, { 34679, 10, -4 }, { 78381, 10, -4 }, { 8732, 10, -3 }, { 8732, 10, -3 }, { 6932, 10, -3 }, { 78381, 10, -4 }, { 26038, 10, -4 }, { 34641, 10, -4 }, { 9598, 10, -3 }, { 1732, 10, -3 }, { 17359, 10, -4 }, { 25961, 10, -4 }, { 104641, 10, -4 }, { 104641, 10, -4 }, { 8641, 10, -4 }, { 113301, 10, -4 }, { 8602, 10, -4 }, { 58071, 10, -4 }, { 54059, 10, -4 }, { 37172, 10, -4 }, { 41184, 10, -4 }, { 52024, 10, -4 }, { 411, 10, -2 }, { 37142, 10, -4 }, { 55005, 10, -4 }, { 57241, 10, -4 }, { 48763, 10, -4 }, { 78452, 10, -4 }, { 63963, 10, -4 }, { 78452, 10, -4 }, { 26062, 10, -4 }, { 39998, 10, -4 }, { 25937, 10, -4 }, { 11001, 10, -3 }, { 14802, 10, -4 }, { 8578, 10, -4 }, { 2402, 10, -4 }, { 8742, 10, -4 }, { 127331, 10, -4 } }, y { { 0, 10, 0 }, { 34916, 10, -4 }, { 34849, 10, -4 }, { 35158, 10, -4 }, { 34716, 10, -4 }, { 65158, 10, -4 }, { 49682, 10, -4 }, { 40158, 10, -4 }, { 25158, 10, -4 }, { 49883, 10, -4 }, { 54849, 10, -4 }, { 39883, 10, -4 }, { 64849, 10, -4 }, { 69883, 10, -4 }, { 3995, 10, -3 }, { 39816, 10, -4 }, { 34811, 10, -4 }, { 40158, 10, -4 }, { 50158, 10, -4 }, { 50366, 10, -4 }, { 55504, 10, -4 }, { 34783, 10, -4 }, { 49816, 10, -4 }, { 55158, 10, -4 }, { 49749, 10, -4 }, { 39749, 10, -4 }, { 54782, 10, -4 }, { 40158, 10, -4 }, { 50158, 10, -4 }, { 54716, 10, -4 }, { 35158, 10, -4 }, { 64716, 10, -4 }, { 4883, 10, -3 }, { 55717, 10, -4 }, { 55902, 10, -4 }, { 49015, 10, -4 }, { 33683, 10, -4 }, { 70667, 10, -4 }, { 63749, 10, -4 }, { 64525, 10, -4 }, { 73003, 10, -4 }, { 7524, 10, -3 }, { 28612, 10, -4 }, { 53486, 10, -4 }, { 61704, 10, -4 }, { 28583, 10, -4 }, { 52937, 10, -4 }, { 60982, 10, -4 }, { 53258, 10, -4 }, { 6474, 10, -3 }, { 70916, 10, -4 }, { 64692, 10, -4 }, { 28516, 10, -4 }, { 37058, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 12, 15, 15, 16, 16, 17, 18, 19, 19, 20, 22, 23, 24, 25, 25, 28 }, aid2 { 18, 28, 10, 17, 20, 22, 23, 18, 19, 21, 24, 21, 26, 27, 29, 26, 27, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 702, 10, 0 } }, { 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 8 }, { 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 2 }, { 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 9 }, { 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 '00000371E0783C200000000000000000000000000000000000003060 80000000000000814000001A00000800000C04B09803320E800006008802A0D208020208002420 000888014608C81D273686351EA27960A5E0150FB98788ECACCE20000008000800004000001000 100000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H22O8.Na/c1-3-4-5-22(29-14-6-8-16(13(2)24)18(2 5)10-14)30-15-7-9-17-19(26)12-21(23(27)28)31-20(17)11-15;/h6-12,22,25H,3-5H2,1 -2H3,(H,27,28);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RDRKLVFUASSDND-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.12123694" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H22NaO8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C (=O)O.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C (=O)O.[Na]" }, { 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 { 119, 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 "449.12123694" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }