PC-Compounds ::= { { id { id cid 66561744 }, 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 }, element { ti, o, o, 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, 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 }, charge { { aid 1, value 4 }, { aid 4, value -1 }, { aid 5, value -1 } }, radical { { aid 26, type doublet }, { aid 27, type doublet }, { aid 28, type doublet }, { aid 29, type doublet }, { aid 30, type doublet }, { aid 31, type doublet }, { aid 32, type doublet }, { aid 33, type doublet }, { aid 34, type doublet }, { aid 35, type doublet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 16, 24, 17, 25, 22, 23, 22, 23, 10, 12, 14, 11, 13, 15, 22, 36, 37, 23, 38, 39, 18, 40, 19, 41, 20, 42, 21, 43, 18, 20, 19, 21, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 27, 28, 54, 29, 55, 30, 56, 30, 57, 58, 32, 33, 59, 34, 60, 35, 61, 35, 62, 63 }, order { single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 3135, 10, -3 }, { 74651, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 65991, 10, -4 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 122928, 10, -4 }, { 114838, 10, -4 }, { 119838, 10, -4 }, { 106748, 10, -4 }, { 109838, 10, -4 }, { 109838, 10, -4 }, { 119838, 10, -4 }, { 106748, 10, -4 }, { 122928, 10, -4 }, { 114838, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 43301, 10, -4 }, { 28059, 10, -4 }, { 57331, 10, -4 }, { 0, 10, 0 }, { 57331, 10, -4 }, { 28059, 10, -4 }, { 7136, 10, -3 }, { 0, 10, 0 }, { 80851, 10, -4 }, { 74651, 10, -4 }, { 68451, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 128825, 10, -4 }, { 114838, 10, -4 }, { 123482, 10, -4 }, { 100851, 10, -4 }, { 106194, 10, -4 }, { 106194, 10, -4 }, { 123482, 10, -4 }, { 100851, 10, -4 }, { 128825, 10, -4 }, { 114838, 10, -4 } }, y { { 70369, 10, -4 }, { 115369, 10, -4 }, { 10369, 10, -4 }, { 80369, 10, -4 }, { 65369, 10, -4 }, { 80369, 10, -4 }, { 50369, 10, -4 }, { 100369, 10, -4 }, { 40369, 10, -4 }, { 95369, 10, -4 }, { 50369, 10, -4 }, { 110369, 10, -4 }, { 35369, 10, -4 }, { 95369, 10, -4 }, { 35369, 10, -4 }, { 110369, 10, -4 }, { 20369, 10, -4 }, { 115369, 10, -4 }, { 25369, 10, -4 }, { 100369, 10, -4 }, { 25369, 10, -4 }, { 85369, 10, -4 }, { 55369, 10, -4 }, { 125369, 10, -4 }, { 5369, 10, -4 }, { 90311, 10, -4 }, { 96189, 10, -4 }, { 80801, 10, -4 }, { 90311, 10, -4 }, { 80801, 10, -4 }, { 34196, 10, -4 }, { 34196, 10, -4 }, { 43707, 10, -4 }, { 43707, 10, -4 }, { 49585, 10, -4 }, { 101195, 10, -4 }, { 94293, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 113469, 10, -4 }, { 38469, 10, -4 }, { 89169, 10, -4 }, { 38469, 10, -4 }, { 121569, 10, -4 }, { 22269, 10, -4 }, { 97269, 10, -4 }, { 22269, 10, -4 }, { 125369, 10, -4 }, { 131569, 10, -4 }, { 125369, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 92227, 10, -4 }, { 102389, 10, -4 }, { 75785, 10, -4 }, { 92227, 10, -4 }, { 75785, 10, -4 }, { 2918, 10, -3 }, { 2918, 10, -3 }, { 45623, 10, -4 }, { 45623, 10, -4 }, { 55785, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 12, 13, 14, 15, 16, 16, 17, 17 }, aid2 { 12, 14, 13, 15, 18, 19, 20, 21, 18, 20, 19, 21 } } } } } }, charge 2, 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 { 154, 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 6 }, { 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 0 }, { 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 4 }, { 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 '00000371E07838000000020000000000000000000001830000003060 00000000000000014000001A00000000000C04809802320E80000400880220D208000208002020 000888010608880C263284351A80302024C01108A80788C8A08E20000000000000004000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C9H10O3.2C5H5.Ti/c2*1-12-8-4-2-7(3-5-8)6-9(10)11 ;2*1-2-4-5-3-1;/h2*2-5H,6H2,1H3,(H,10,11);2*1-5H;/q;;;;+4/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TZDDSUIMPPKSKP-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.1365293" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H28O6Ti+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CC(=O)[O-].COC1=CC=C(C=C1)CC(=O)[O-].[CH]1[ CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)CC(=O)[O-].COC1=CC=C(C=C1)CC(=O)[O-].[CH]1[ CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+4]" }, { 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 { 987, 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 "508.1365293" } }, count { heavy-atom 35, 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 5, tautomers -1 } } }