PC-Compounds ::= { { id { id cid 70661526 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37 }, aid2 { 11, 35, 22, 77, 26, 87, 26, 7, 9, 14, 15, 8, 11, 17, 19, 10, 38, 39, 12, 40, 41, 24, 26, 42, 13, 43, 44, 25, 45, 16, 46, 47, 18, 48, 49, 27, 28, 50, 51, 52, 20, 53, 54, 29, 30, 21, 55, 56, 57, 58, 59, 23, 60, 61, 22, 62, 63, 23, 64, 65, 66, 67, 68, 69, 70, 71, 72, 31, 73, 32, 74, 33, 75, 34, 76, 36, 78, 36, 79, 37, 80, 37, 81, 82, 83, 84, 85, 86 }, order { single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, 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, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 9, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 6, above 8, top 11, bottom 17, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 24, bottom 26, below 42, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 6, bottom 25, below 45, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 21, bottom 23, below 64, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { 135981, 10, -4 }, { 7732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 127321, 10, -4 }, { 4732, 10, -3 }, { 122321, 10, -4 }, { 3732, 10, -3 }, { 5232, 10, -3 }, { 135981, 10, -4 }, { 112321, 10, -4 }, { 6232, 10, -3 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 107321, 10, -4 }, { 132321, 10, -4 }, { 6732, 10, -3 }, { 11866, 10, -3 }, { 9732, 10, -3 }, { 7732, 10, -3 }, { 8232, 10, -3 }, { 9232, 10, -3 }, { 45981, 10, -4 }, { 144641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 142321, 10, -4 }, { 127321, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 147321, 10, -4 }, { 132321, 10, -4 }, { 144641, 10, -4 }, { 3732, 10, -3 }, { 142321, 10, -4 }, { 46244, 10, -4 }, { 53147, 10, -4 }, { 128147, 10, -4 }, { 121244, 10, -4 }, { 3732, 10, -3 }, { 53397, 10, -4 }, { 46494, 10, -4 }, { 130611, 10, -4 }, { 106494, 10, -4 }, { 113397, 10, -4 }, { 68147, 10, -4 }, { 61244, 10, -4 }, { 2732, 10, -3 }, { 2112, 10, -3 }, { 2732, 10, -3 }, { 113147, 10, -4 }, { 106244, 10, -4 }, { 61494, 10, -4 }, { 68397, 10, -4 }, { 11556, 10, -3 }, { 113291, 10, -4 }, { 12176, 10, -3 }, { 91494, 10, -4 }, { 98397, 10, -4 }, { 83147, 10, -4 }, { 76244, 10, -4 }, { 7612, 10, -3 }, { 98147, 10, -4 }, { 91244, 10, -4 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 141541, 10, -4 }, { 15001, 10, -3 }, { 147741, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 145421, 10, -4 }, { 121121, 10, -4 }, { 8042, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 153521, 10, -4 }, { 129221, 10, -4 }, { 147741, 10, -4 }, { 15001, 10, -3 }, { 141541, 10, -4 }, { 3732, 10, -3 }, { 145421, 10, -4 }, { 23291, 10, -4 } }, y { { -338, 10, -3 }, { -106, 10, -3 }, { 41261, 10, -4 }, { 26261, 10, -4 }, { 16261, 10, -4 }, { -1838, 10, -3 }, { 16261, 10, -4 }, { -972, 10, -3 }, { 26261, 10, -4 }, { 24921, 10, -4 }, { -1338, 10, -3 }, { -972, 10, -3 }, { 24921, 10, -4 }, { 6261, 10, -4 }, { 16261, 10, -4 }, { -106, 10, -3 }, { -2704, 10, -3 }, { 16261, 10, -4 }, { -2338, 10, -3 }, { -106, 10, -3 }, { 16261, 10, -4 }, { 7601, 10, -4 }, { 7601, 10, -4 }, { 31261, 10, -4 }, { -1838, 10, -3 }, { 31261, 10, -4 }, { 1261, 10, -4 }, { 1261, 10, -4 }, { -2704, 10, -3 }, { -35701, 10, -4 }, { -8739, 10, -4 }, { -8739, 10, -4 }, { -35701, 10, -4 }, { -44361, 10, -4 }, { 162, 10, -3 }, { -13739, 10, -4 }, { -44361, 10, -4 }, { 10155, 10, -4 }, { 1414, 10, -3 }, { -7599, 10, -4 }, { -3614, 10, -4 }, { 32461, 10, -4 }, { 31027, 10, -4 }, { 27042, 10, -4 }, { -1028, 10, -3 }, { -1184, 10, -3 }, { -15826, 10, -4 }, { 27042, 10, -4 }, { 31027, 10, -4 }, { 22461, 10, -4 }, { 16261, 10, -4 }, { 10061, 10, -4 }, { 1061, 10, -4 }, { 5046, 10, -4 }, { 1414, 10, -3 }, { 10155, 10, -4 }, { -18011, 10, -4 }, { -2648, 10, -3 }, { -2875, 10, -3 }, { -318, 10, -3 }, { -7165, 10, -4 }, { 18381, 10, -4 }, { 22367, 10, -4 }, { 7601, 10, -4 }, { 9721, 10, -4 }, { 13706, 10, -4 }, { 25892, 10, -4 }, { 34361, 10, -4 }, { 3663, 10, -3 }, { -2375, 10, -3 }, { -2148, 10, -3 }, { -13011, 10, -4 }, { 4361, 10, -4 }, { 4361, 10, -4 }, { -21671, 10, -4 }, { -35701, 10, -4 }, { -6429, 10, -4 }, { -11839, 10, -4 }, { -11839, 10, -4 }, { -35701, 10, -4 }, { -4973, 10, -3 }, { -3749, 10, -4 }, { 472, 10, -3 }, { 6989, 10, -4 }, { -19939, 10, -4 }, { -4973, 10, -3 }, { 44361, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 9, 11, 14, 14, 17, 17, 22, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 15, 19, 24, 25, 27, 28, 29, 30, 2, 31, 32, 33, 34, 36, 36, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 624, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 18 }, { 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 "2021.05.07" }, value binary '00000371F07C38000000000000000000000000000000000000003060 00000000000000014000001A00000800000F14A09802320880000600880220D208000200002000 0008880100008808303280111080600024C00108880788C8E08F80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenyl-heptad ecanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenylheptade canoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenylheptade canoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenylheptade canoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "16-methoxy-2,3,15-trimethyl-9-oxidanyl-3,15-diphenyl-hepta decanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-hydroxy-16-methoxy-2,3,15-trimethyl-3,15-diphenyl-heptad ecanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H50O4/c1-26(31(35)36)32(3,28-18-10-6-11-19-28) 24-16-8-14-22-30(34)23-15-9-17-25-33(4,27(2)37-5)29-20-12-7-13-21-29/h6-7,10-1 3,18-21,26-27,30,34H,8-9,14-17,22-25H2,1-5H3,(H,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ISDHJOIQHUUVMJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 9, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "510.37091007" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H50O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "510.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)O)C(C)(CCCCCC(CCCCCC(C)(C1=CC=CC=C1)C(C)OC)O)C2=CC =CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)O)C(C)(CCCCCC(CCCCCC(C)(C1=CC=CC=C1)C(C)OC)O)C2=CC =CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 668, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "510.37091007" } }, count { heavy-atom 37, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }