PC-Compounds ::= { { id { id cid 5646 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 19, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 13, 11, 15, 34, 17, 20, 38, 21, 22, 9, 10, 11, 14, 13, 15, 16, 12, 17, 21, 26, 18, 27, 28, 29, 19, 17, 30, 20, 22, 20, 23, 24, 25, 31, 32, 33, 35, 36, 37, 39, 40, 41 }, order { single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 14, parity any, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 21, below 26, 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 }, conformers { { x { { 59213, 10, -4 }, { 67863, 10, -4 }, { 50564, 10, -4 }, { 9426, 10, -3 }, { 24166, 10, -4 }, { 84804, 10, -4 }, { 44766, 10, -4 }, { 64213, 10, -4 }, { 54213, 10, -4 }, { 67304, 10, -4 }, { 71063, 10, -4 }, { 81268, 10, -4 }, { 51123, 10, -4 }, { 61123, 10, -4 }, { 47364, 10, -4 }, { 77458, 10, -4 }, { 84487, 10, -4 }, { 40969, 10, -4 }, { 37158, 10, -4 }, { 3394, 10, -3 }, { 87931, 10, -4 }, { 37989, 10, -4 }, { 30496, 10, -4 }, { 9772, 10, -3 }, { 28232, 10, -4 }, { 87335, 10, -4 }, { 55227, 10, -4 }, { 59207, 10, -4 }, { 6702, 10, -3 }, { 79305, 10, -4 }, { 25872, 10, -4 }, { 26365, 10, -4 }, { 35119, 10, -4 }, { 46468, 10, -4 }, { 98986, 10, -4 }, { 10379, 10, -3 }, { 96454, 10, -4 }, { 2, 10, 0 }, { 29591, 10, -4 }, { 22183, 10, -4 }, { 26873, 10, -4 } }, y { { 1238, 10, -3 }, { -2033, 10, -3 }, { -2033, 10, -3 }, { 3255, 10, -4 }, { 3255, 10, -4 }, { -25724, 10, -4 }, { 25724, 10, -4 }, { -3008, 10, -4 }, { -3008, 10, -4 }, { 6502, 10, -4 }, { -10856, 10, -4 }, { -8768, 10, -4 }, { 6502, 10, -4 }, { -12519, 10, -4 }, { -10856, 10, -4 }, { 8825, 10, -4 }, { 1138, 10, -4 }, { 8825, 10, -4 }, { -8768, 10, -4 }, { 1138, 10, -4 }, { -16226, 10, -4 }, { 18371, 10, -4 }, { -16226, 10, -4 }, { -14184, 10, -4 }, { 20563, 10, -4 }, { -7491, 10, -4 }, { -10603, 10, -4 }, { -18415, 10, -4 }, { -14435, 10, -4 }, { 14743, 10, -4 }, { -12095, 10, -4 }, { -20849, 10, -4 }, { -20356, 10, -4 }, { -24985, 10, -4 }, { -20254, 10, -4 }, { -12918, 10, -4 }, { -8115, 10, -4 }, { -1337, 10, -4 }, { 26612, 10, -4 }, { 21922, 10, -4 }, { 14514, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 12, 13, 15, 18, 19 }, aid2 { 14, 13, 15, 21, 18, 19, 20, 20 } } } } } }, 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 { 708, 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 7 }, { 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 2 }, { 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 2 }, { 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 '00000371E07838000000000000000000000000000001200000003040 00000000000048010000001A00000800000F048098000206800006008802A05200000208002420 000088010408C80C27368E341A827960A5E01508B907CAECFCCFA0000208000800004000041000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl-dibenzofuran-1,3- dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-d ione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofura n-1,3-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-d ione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,6-diethanoyl-8,9b-dimethyl-7,9-bis(oxidanyl)dibenzofuran -1,3-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "usnic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4) 10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CUCUKLJLRRAKFN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 14, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.08960285" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H16O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O" }, { 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 { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.08960285" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }