PC-Compounds ::= { { id { id cid 70617176 }, 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, 55, 56, 57 }, element { ca, o, o, o, o, o, o, o, o, n, n, 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, h, h }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 37, 19, 20, 22, 38, 21, 26, 19, 23, 24, 25, 27, 24, 25, 31, 30, 39, 40, 41, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 16, bottom 15, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 18, bottom 17, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 26, parity clockwise, 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, 55, 56, 57 }, conformers { { x { { 47492, 10, -4 }, { 40678, 10, -4 }, { 71837, 10, -4 }, { 49338, 10, -4 }, { 28427, 10, -4 }, { 66822, 10, -4 }, { 14037, 10, -4 }, { 85194, 10, -4 }, { 14075, 10, -4 }, { 31854, 10, -4 }, { 5357, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 31738, 10, -4 }, { 66938, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 31738, 10, -4 }, { 75998, 10, -4 }, { 22678, 10, -4 }, { 66938, 10, -4 }, { 22678, 10, -4 }, { 75998, 10, -4 }, { 61838, 10, -4 }, { 8531, 10, -3 }, { 23252, 10, -4 }, { 40572, 10, -4 }, { 8531, 10, -3 }, { 14037, 10, -4 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 40743, 10, -4 }, { 57933, 10, -4 }, { 45353, 10, -4 }, { 53323, 10, -4 }, { 37149, 10, -4 }, { 56505, 10, -4 }, { 58676, 10, -4 }, { 67171, 10, -4 }, { 36693, 10, -4 }, { 68675, 10, -4 }, { 85238, 10, -4 }, { 2009, 10, -3 }, { 17919, 10, -4 }, { 26414, 10, -4 }, { 37534, 10, -4 }, { 45976, 10, -4 }, { 43609, 10, -4 }, { 22334, 10, -4 }, { 72155, 10, -4 }, { 100105, 10, -4 }, { 100105, 10, -4 }, { 0, 10, 0 }, { 5333, 10, -4 }, { 90528, 10, -4 } }, y { { 0, 10, 0 }, { 7138, 10, -3 }, { 37316, 10, -4 }, { 7638, 10, -3 }, { 76162, 10, -4 }, { 76726, 10, -4 }, { 46138, 10, -4 }, { 77156, 10, -4 }, { 76621, 10, -4 }, { 36034, 10, -4 }, { 61655, 10, -4 }, { 5138, 10, -3 }, { 5138, 10, -3 }, { 4638, 10, -3 }, { 6138, 10, -3 }, { 46033, 10, -4 }, { 46033, 10, -4 }, { 6138, 10, -3 }, { 6638, 10, -3 }, { 66726, 10, -4 }, { 51172, 10, -4 }, { 51172, 10, -4 }, { 66726, 10, -4 }, { 61588, 10, -4 }, { 61588, 10, -4 }, { 37431, 10, -4 }, { 45602, 10, -4 }, { 30934, 10, -4 }, { 31134, 10, -4 }, { 67157, 10, -4 }, { 66621, 10, -4 }, { 50955, 10, -4 }, { 61805, 10, -4 }, { 4288, 10, -3 }, { 4288, 10, -3 }, { 4163, 10, -3 }, { 4163, 10, -3 }, { 43006, 10, -4 }, { 40593, 10, -4 }, { 32098, 10, -4 }, { 3427, 10, -3 }, { 76129, 10, -4 }, { 31983, 10, -4 }, { 39403, 10, -4 }, { 36267, 10, -4 }, { 27772, 10, -4 }, { 25601, 10, -4 }, { 2573, 10, -3 }, { 28097, 10, -4 }, { 36539, 10, -4 }, { 77309, 10, -4 }, { 79888, 10, -4 }, { 47834, 10, -4 }, { 64925, 10, -4 }, { 64775, 10, -4 }, { 55455, 10, -4 }, { 80318, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 15, 16, 17, 21, 21, 25, 27, 30, 32 }, aid2 { 34, 35, 2, 10, 3, 25, 27, 30, 32, 33, 33 } } } } } }, 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 { 971, 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 9 }, { 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 2 }, { 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 '00000371E07B3C000000080000000000000000000000000000003060 81000000000000810000001E00100800000D6CC198043206834002008802A15210028200002020 00088801CE08C809273E8A913284700027E011099907FEFEF7AE8000010000180000C000060000 300000000000000000'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/C22H24N2O8.Ca/c1-21(31)8-5-4-6-11(25)12(8)16(26)1 3-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15, 25-26,29,31-32H,7H2,1-3H3,(H2,23,30);/t9-,10-,15-,21+,22-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SELVTBYZFIJYBV-FMZCEJRJSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.1158566" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H24CaN2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O )N)N(C)C)O.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C 1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Ca]" }, { 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 { 182, 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 "484.1158566" } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }