PC-Compounds ::= { { id { id cid 54735373 }, 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 }, element { al, o, o, o, o, o, o, o, 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 }, radical { { aid 1, type quartet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 31, 12, 16, 13, 17, 20, 50, 21, 51, 16, 17, 10, 11, 24, 25, 26, 27, 28, 29, 30, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 41, 18, 19, 20, 42, 21, 43, 22, 23, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 16, lbottom 42, right 20, rtop 22, rbottom 5, parity opposite, type planar }, planar { left 19, ltop 17, lbottom 43, right 21, rtop 23, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { 76909, 10, -4 }, { 2269, 10, -3 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 79409, 10, -4 }, { 79409, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 62089, 10, -4 }, { 62089, 10, -4 }, { 53429, 10, -4 }, { 53429, 10, -4 }, { 79409, 10, -4 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 19399, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 28059, 10, -4 }, { 58104, 10, -4 }, { 66074, 10, -4 }, { 58104, 10, -4 }, { 66074, 10, -4 }, { 56529, 10, -4 }, { 48059, 10, -4 }, { 50329, 10, -4 }, { 56529, 10, -4 }, { 48059, 10, -4 }, { 50329, 10, -4 }, { 8807, 10, -3 }, { 8807, 10, -3 }, { 9053, 10, -3 }, { 9673, 10, -3 }, { 10293, 10, -3 }, { 9053, 10, -3 }, { 9673, 10, -3 }, { 10293, 10, -3 }, { 110759, 10, -4 }, { 110759, 10, -4 } }, y { { 0, 10, 0 }, { 57815, 10, -4 }, { 462, 10, -2 }, { 936, 10, -2 }, { 462, 10, -2 }, { 936, 10, -2 }, { 312, 10, -2 }, { 786, 10, -2 }, { 52815, 10, -4 }, { 57815, 10, -4 }, { 42815, 10, -4 }, { 412, 10, -2 }, { 886, 10, -2 }, { 462, 10, -2 }, { 936, 10, -2 }, { 412, 10, -2 }, { 886, 10, -2 }, { 462, 10, -2 }, { 936, 10, -2 }, { 412, 10, -2 }, { 886, 10, -2 }, { 312, 10, -2 }, { 786, 10, -2 }, { 49715, 10, -4 }, { 63185, 10, -4 }, { 60915, 10, -4 }, { 52446, 10, -4 }, { 42815, 10, -4 }, { 36615, 10, -4 }, { 42815, 10, -4 }, { 54715, 10, -4 }, { 3645, 10, -3 }, { 3645, 10, -3 }, { 8385, 10, -3 }, { 8385, 10, -3 }, { 51569, 10, -4 }, { 493, 10, -2 }, { 40831, 10, -4 }, { 98969, 10, -4 }, { 967, 10, -2 }, { 88231, 10, -4 }, { 524, 10, -2 }, { 998, 10, -2 }, { 312, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 786, 10, -2 }, { 724, 10, -2 }, { 786, 10, -2 }, { 431, 10, -2 }, { 905, 10, -2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 137, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07038000000100000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000600880020D208000000000020 000008000000400014000021000210000000000021000000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C6H10O3.C3H8O.Al/c2*1-3-9-6(8)4-5(2)7;1-3(2)4;/h 2*4,7H,3H2,1-2H3;3-4H,1-2H3;/b2*5-4+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QMTYMICSFHWPAC-IETIOSNCSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.1650416" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H28AlO7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.CC(C)O.[Al]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.CC(O)C.[Al]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 113, 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 "347.1650416" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }