PC-Compounds ::= { { id { id cid 21292760 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 10, 33, 12, 34, 15, 39, 16, 40, 6, 7, 8, 9, 10, 11, 21, 22, 23, 24, 25, 26, 27, 28, 29, 13, 12, 30, 14, 14, 31, 32, 17, 19, 18, 20, 18, 35, 36, 20, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 5369, 10, -4 }, { 4001, 10, -3 }, { 20005, 10, -4 }, { 20005, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3269, 10, -3 }, { 1269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 20005, 10, -4 }, { 20005, 10, -4 }, { 11345, 10, -4 }, { 11345, 10, -4 }, { 28665, 10, -4 }, { 28665, 10, -4 }, { 2889, 10, -3 }, { 2269, 10, -3 }, { 1649, 10, -3 }, { 3269, 10, -3 }, { 3889, 10, -3 }, { 3269, 10, -3 }, { 1269, 10, -3 }, { 649, 10, -3 }, { 1269, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 2269, 10, -3 }, { 0, 10, 0 }, { 4001, 10, -3 }, { 5976, 10, -4 }, { 5976, 10, -4 }, { 34035, 10, -4 }, { 34035, 10, -4 }, { 14636, 10, -4 }, { 25375, 10, -4 } }, y { { 262, 10, -2 }, { 62, 10, -2 }, { 755, 10, -2 }, { 1155, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 855, 10, -2 }, { 1055, 10, -2 }, { 905, 10, -2 }, { 1005, 10, -2 }, { 905, 10, -2 }, { 1005, 10, -2 }, { 462, 10, -2 }, { 524, 10, -2 }, { 462, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 424, 10, -2 }, { 424, 10, -2 }, { 362, 10, -2 }, { 3, 10, 0 }, { 243, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 231, 10, -2 }, { 0, 10, 0 }, { 874, 10, -2 }, { 1036, 10, -2 }, { 874, 10, -2 }, { 1036, 10, -2 }, { 724, 10, -2 }, { 1186, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 11, 12, 13, 15, 15, 16, 16, 17, 19 }, aid2 { 10, 11, 13, 12, 14, 14, 17, 19, 18, 20, 18, 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 { 203, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 1 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000E048098003206800002008002204200000200002020 0008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000 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 "benzene-1,4-diol;2-tert-butylbenzene-1,4-diol" }, { 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 "benzene-1,4-diol;2-tert-butylbenzene-1,4-diol" }, { 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 "benzene-1,4-diol;2-tert-butylbenzene-1,4-diol" }, { 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 "benzene-1,4-diol;2-tert-butylbenzene-1,4-diol" }, { 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 "benzene-1,4-diol;2-tert-butylbenzene-1,4-diol" }, { 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 "2-tert-butylhydroquinone;hydroquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H14O2.C6H6O2/c1-10(2,3)8-6-7(11)4-5-9(8)12;7-5 -1-2-6(8)4-3-5/h4-6,11-12H,1-3H3;1-4,7-8H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SBEXVBIVMJMOKF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "276.13615911" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H20O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "276.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC(=CC=C1O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)O.C1=CC(=CC=C1O)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 { 809, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "276.13615911" } }, count { heavy-atom 20, 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 } } }