PC-Compounds ::= { { id { id cid 66561816 }, 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 }, 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, 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 16, type doublet }, { aid 17, type doublet }, { aid 22, type doublet }, { aid 23, type doublet }, { aid 24, type doublet }, { aid 25, type doublet }, { aid 26, type doublet }, { aid 27, type doublet }, { aid 28, type doublet }, { aid 29, type doublet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 8, 12, 9, 13, 32, 33, 32, 33, 10, 18, 11, 19, 14, 32, 15, 33, 14, 20, 15, 21, 34, 35, 22, 23, 30, 24, 25, 31, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 26, 48, 27, 49, 28, 50, 29, 51, 27, 52, 53, 29, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, 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, 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 }, conformers { { x { { 97232, 10, -4 }, { 110892, 10, -4 }, { 69085, 10, -4 }, { 97232, 10, -4 }, { 88572, 10, -4 }, { 114552, 10, -4 }, { 97232, 10, -4 }, { 113982, 10, -4 }, { 78866, 10, -4 }, { 105892, 10, -4 }, { 79912, 10, -4 }, { 100892, 10, -4 }, { 64085, 10, -4 }, { 97802, 10, -4 }, { 70776, 10, -4 }, { 88682, 10, -4 }, { 13987, 10, -4 }, { 123493, 10, -4 }, { 86298, 10, -4 }, { 95014, 10, -4 }, { 5414, 10, -3 }, { 80591, 10, -4 }, { 96772, 10, -4 }, { 5897, 10, -4 }, { 22077, 10, -4 }, { 83682, 10, -4 }, { 93682, 10, -4 }, { 8987, 10, -4 }, { 18987, 10, -4 }, { 88682, 10, -4 }, { 13987, 10, -4 }, { 105892, 10, -4 }, { 88572, 10, -4 }, { 91906, 10, -4 }, { 69487, 10, -4 }, { 125409, 10, -4 }, { 12939, 10, -3 }, { 121577, 10, -4 }, { 90446, 10, -4 }, { 90905, 10, -4 }, { 82149, 10, -4 }, { 89998, 10, -4 }, { 9137, 10, -3 }, { 10003, 10, -3 }, { 53491, 10, -4 }, { 47973, 10, -4 }, { 54788, 10, -4 }, { 74695, 10, -4 }, { 102668, 10, -4 }, { 0, 10, 0 }, { 27973, 10, -4 }, { 80037, 10, -4 }, { 97326, 10, -4 }, { 5342, 10, -4 }, { 22631, 10, -4 }, { 94881, 10, -4 }, { 88682, 10, -4 }, { 82482, 10, -4 }, { 20187, 10, -4 }, { 13987, 10, -4 }, { 7787, 10, -4 } }, y { { 53494, 10, -4 }, { 13106, 10, -4 }, { 85519, 10, -4 }, { 43494, 10, -4 }, { 58494, 10, -4 }, { 43494, 10, -4 }, { 73494, 10, -4 }, { 22617, 10, -4 }, { 8344, 10, -3 }, { 28494, 10, -4 }, { 73494, 10, -4 }, { 13106, 10, -4 }, { 76859, 10, -4 }, { 22617, 10, -4 }, { 69427, 10, -4 }, { 135143, 10, -4 }, { 77774, 10, -4 }, { 25707, 10, -4 }, { 90131, 10, -4 }, { 5016, 10, -4 }, { 75813, 10, -4 }, { 129265, 10, -4 }, { 129265, 10, -4 }, { 71896, 10, -4 }, { 71896, 10, -4 }, { 119754, 10, -4 }, { 119754, 10, -4 }, { 62385, 10, -4 }, { 62385, 10, -4 }, { 145143, 10, -4 }, { 87774, 10, -4 }, { 38494, 10, -4 }, { 68494, 10, -4 }, { 24532, 10, -4 }, { 63363, 10, -4 }, { 1981, 10, -3 }, { 27623, 10, -4 }, { 31603, 10, -4 }, { 85524, 10, -4 }, { 9428, 10, -3 }, { 94738, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 1372, 10, -4 }, { 81979, 10, -4 }, { 75165, 10, -4 }, { 69647, 10, -4 }, { 131181, 10, -4 }, { 131181, 10, -4 }, { 73812, 10, -4 }, { 73812, 10, -4 }, { 114739, 10, -4 }, { 114739, 10, -4 }, { 57369, 10, -4 }, { 57369, 10, -4 }, { 145143, 10, -4 }, { 151343, 10, -4 }, { 145143, 10, -4 }, { 87774, 10, -4 }, { 93974, 10, -4 }, { 87774, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 8, 9, 10, 11, 12, 13 }, aid2 { 8, 12, 9, 13, 10, 11, 14, 15, 14, 15 } } } } } }, 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 { 172, 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 0 }, { 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 '00000371E07838000000020000000000000000000001A34408000000 0000000000000001E000001A00000000000C04809800320C800004408802A0D208000208002420 000088010608C80C27368C351A821960A5E01108A987CB00000E00000000000000000000000000 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/2C7H8O3.2C6H7.Ti/c2*1-4-3-6(7(8)9)5(2)10-4;2*1-6- 4-2-3-5-6;/h2*3H,1-2H3,(H,8,9);2*2-5H,1H3;/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 "JHKVAXVTDYPBSS-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 "484.1365293" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28O6Ti+2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.CC1=CC(=C(O1 )C)C(=O)[O-].CC1=CC(=C(O1)C)C(=O)[O-].[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 "C[C]1[CH][CH][CH][CH]1.C[C]1[CH][CH][CH][CH]1.CC1=CC(=C(O1 )C)C(=O)[O-].CC1=CC(=C(O1)C)C(=O)[O-].[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 { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.1365293" } }, count { heavy-atom 33, 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 } } }