PC-Compounds ::= { { id { id cid 142558 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 2, 42, 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 }, order { 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, single, single, single, single, single, single, single, 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 }, conformers { { x { { 42057, 10, -4 }, { 37057, 10, -4 }, { 45718, 10, -4 }, { 32057, 10, -4 }, { 29397, 10, -4 }, { 54378, 10, -4 }, { 43981, 10, -4 }, { 54378, 10, -4 }, { 27057, 10, -4 }, { 23397, 10, -4 }, { 37058, 10, -4 }, { 21736, 10, -4 }, { 35825, 10, -4 }, { 2, 10, 0 }, { 57478, 10, -4 }, { 59747, 10, -4 }, { 51278, 10, -4 }, { 50087, 10, -4 }, { 42904, 10, -4 }, { 37875, 10, -4 }, { 51278, 10, -4 }, { 59747, 10, -4 }, { 57478, 10, -4 }, { 21688, 10, -4 }, { 23957, 10, -4 }, { 32426, 10, -4 }, { 26497, 10, -4 }, { 18028, 10, -4 }, { 20297, 10, -4 }, { 31689, 10, -4 }, { 40158, 10, -4 }, { 42427, 10, -4 }, { 25722, 10, -4 }, { 16987, 10, -4 }, { 17751, 10, -4 }, { 40574, 10, -4 }, { 3981, 10, -3 }, { 31075, 10, -4 }, { 17879, 10, -4 }, { 14174, 10, -4 }, { 22121, 10, -4 }, { 47427, 10, -4 } }, y { { -7424, 10, -4 }, { 1236, 10, -4 }, { 6236, 10, -4 }, { -7424, 10, -4 }, { 7664, 10, -4 }, { 11236, 10, -4 }, { 16084, 10, -4 }, { 1236, 10, -4 }, { -16084, 10, -4 }, { -2424, 10, -4 }, { -16084, 10, -4 }, { 14092, 10, -4 }, { 15325, 10, -4 }, { 4244, 10, -4 }, { 5867, 10, -4 }, { 14336, 10, -4 }, { 16606, 10, -4 }, { 17161, 10, -4 }, { 2219, 10, -3 }, { 15008, 10, -4 }, { -4133, 10, -4 }, { -1864, 10, -4 }, { 6606, 10, -4 }, { -12984, 10, -4 }, { -21453, 10, -4 }, { -19184, 10, -4 }, { 2945, 10, -4 }, { 676, 10, -4 }, { -7793, 10, -4 }, { -19185, 10, -4 }, { -21454, 10, -4 }, { -12984, 10, -4 }, { 18842, 10, -4 }, { 18077, 10, -4 }, { 9343, 10, -4 }, { 11339, 10, -4 }, { 20074, 10, -4 }, { 1931, 10, -3 }, { 1007, 10, -3 }, { 2123, 10, -4 }, { -1582, 10, -4 }, { -10524, 10, -4 } } } } } }, 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 { 159, 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 1 }, { 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 1 }, { 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 3 }, { 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 '00000371E07020000000000000000000000000000000000000000000 00000000000000000000001A00000800000E448080000200000002000000000000000000000000 000000000000000000020000000040000000000000000000000F80000000000000000000000000 000000000000000000'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 "3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol" }, { 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 "3-tert-butyl-2,2,4,4-tetramethyl-3-pentanol" }, { 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 "3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol" }, { 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 "3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol" }, { 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 "3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol" }, { 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 "3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1- 9H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LIUBOLYWYDGCSJ-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 { 46, 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 "200.214015512" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H28O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "200.36" }, { 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)C(C(C)(C)C)(C(C)(C)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 "CC(C)(C)C(C(C)(C)C)(C(C)(C)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 { 202, 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 "200.214015512" } }, count { heavy-atom 14, 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 1, tautomers -1 } } }