PC-Compounds ::= { { id { id cid 70605165 }, 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, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 27, 28, 28, 29, 30, 32, 32, 32 }, aid2 { 13, 15, 14, 19, 16, 28, 26, 53, 23, 30, 31, 54, 31, 11, 12, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 18, 20, 17, 18, 21, 23, 43, 22, 24, 21, 44, 45, 26, 46, 29, 27, 47, 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, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 81149, 10, -4 }, { 100677, 10, -4 }, { 48716, 10, -4 }, { 135979, 10, -4 }, { 3128, 10, -3 }, { 135979, 10, -4 }, { 1396, 10, -3 }, { 161959, 10, -4 }, { 153299, 10, -4 }, { 74677, 10, -4 }, { 83357, 10, -4 }, { 66036, 10, -4 }, { 91998, 10, -4 }, { 57357, 10, -4 }, { 109318, 10, -4 }, { 127318, 10, -4 }, { 127318, 10, -4 }, { 118379, 10, -4 }, { 40037, 10, -4 }, { 109318, 10, -4 }, { 118379, 10, -4 }, { 39998, 10, -4 }, { 135979, 10, -4 }, { 31396, 10, -4 }, { 22678, 10, -4 }, { 31319, 10, -4 }, { 22716, 10, -4 }, { 144639, 10, -4 }, { 144639, 10, -4 }, { 13998, 10, -4 }, { 153299, 10, -4 }, { 5357, 10, -4 }, { 78644, 10, -4 }, { 70674, 10, -4 }, { 7939, 10, -3 }, { 8736, 10, -3 }, { 6207, 10, -3 }, { 7004, 10, -3 }, { 95965, 10, -4 }, { 87994, 10, -4 }, { 61324, 10, -4 }, { 53354, 10, -4 }, { 118451, 10, -4 }, { 103961, 10, -4 }, { 118451, 10, -4 }, { 45356, 10, -4 }, { 3142, 10, -3 }, { 17359, 10, -4 }, { 150008, 10, -4 }, { 2237, 10, -4 }, { 0, 10, 0 }, { 8478, 10, -4 }, { 36638, 10, -4 }, { 167329, 10, -4 } }, y { { 0, 10, 0 }, { 34916, 10, -4 }, { 34716, 10, -4 }, { 35158, 10, -4 }, { 64649, 10, -4 }, { 65158, 10, -4 }, { 64582, 10, -4 }, { 40158, 10, -4 }, { 25158, 10, -4 }, { 39816, 10, -4 }, { 34849, 10, -4 }, { 34783, 10, -4 }, { 39883, 10, -4 }, { 39749, 10, -4 }, { 3995, 10, -3 }, { 40158, 10, -4 }, { 50158, 10, -4 }, { 34811, 10, -4 }, { 39682, 10, -4 }, { 50366, 10, -4 }, { 55504, 10, -4 }, { 49682, 10, -4 }, { 55158, 10, -4 }, { 34649, 10, -4 }, { 49616, 10, -4 }, { 54649, 10, -4 }, { 39616, 10, -4 }, { 40158, 10, -4 }, { 50158, 10, -4 }, { 54582, 10, -4 }, { 35158, 10, -4 }, { 49549, 10, -4 }, { 44581, 10, -4 }, { 4455, 10, -3 }, { 30085, 10, -4 }, { 30115, 10, -4 }, { 30018, 10, -4 }, { 30049, 10, -4 }, { 44648, 10, -4 }, { 44617, 10, -4 }, { 44514, 10, -4 }, { 44483, 10, -4 }, { 28612, 10, -4 }, { 53486, 10, -4 }, { 61704, 10, -4 }, { 52803, 10, -4 }, { 28449, 10, -4 }, { 36495, 10, -4 }, { 53258, 10, -4 }, { 54906, 10, -4 }, { 46428, 10, -4 }, { 44192, 10, -4 }, { 6777, 10, -3 }, { 37058, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 15, 15, 16, 16, 17, 17, 19, 19, 20, 22, 23, 24, 25, 25, 28 }, aid2 { 16, 28, 18, 20, 17, 18, 21, 23, 22, 24, 21, 26, 29, 27, 26, 27, 29 } } } } } }, 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 { 687, 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 10 }, { 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 80000000000000814000001A00000800000C04A09802320E800006008802A0D208020208002420 000888014608C80D273686351E827960A5E0150BB98788ECACCE20000008000800004000001000 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/c1-14(24)17-7-5-15(11-19(17)25)29-9-3 -2-4-10-30-16-6-8-18-20(26)13-22(23(27)28)31-21(18)12-16;/h5-8,11-13,25H,2-4,9 -10H2,1H3,(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 "RQDIEEHRCGOBIX-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 "CC(=O)C1=C(C=C(C=C1)OCCCCCOC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O) 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 "CC(=O)C1=C(C=C(C=C1)OCCCCCOC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O) 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 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 } } }