PC-Compounds ::= { { id { id cid 54710405 }, 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 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 2, 3, 4, 9, 25, 12, 32, 13, 33, 18, 20, 19, 21, 18, 19, 10, 11, 24, 26, 27, 28, 29, 30, 31, 14, 16, 15, 17, 34, 35, 36, 37, 38, 39, 18, 40, 19, 41, 22, 42, 43, 23, 44, 45, 46, 47, 48, 49, 50, 51 }, order { complex, complex, complex, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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 } }, stereo { planar { left 12, ltop 3, lbottom 14, right 16, rtop 40, rbottom 18, parity opposite, type planar }, planar { left 13, ltop 4, lbottom 15, right 17, rtop 41, rbottom 19, 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 { { 75, 10, -1 }, { 85, 10, -1 }, { 75, 10, -1 }, { 65, 10, -1 }, { 9232, 10, -3 }, { 35, 10, -1 }, { 100981, 10, -4 }, { 5, 10, 0 }, { 9, 10, 0 }, { 1, 10, 1 }, { 85, 10, -1 }, { 8366, 10, -3 }, { 6, 10, 0 }, { 9232, 10, -3 }, { 65, 10, -1 }, { 8366, 10, -3 }, { 5, 10, 0 }, { 9232, 10, -3 }, { 45, 10, -1 }, { 100981, 10, -4 }, { 3, 10, 0 }, { 100981, 10, -4 }, { 2, 10, 0 }, { 931, 10, -2 }, { 881, 10, -2 }, { 1, 10, 1 }, { 1062, 10, -2 }, { 1, 10, 1 }, { 79631, 10, -4 }, { 819, 10, -2 }, { 90369, 10, -4 }, { 69631, 10, -4 }, { 619, 10, -2 }, { 8922, 10, -3 }, { 9769, 10, -3 }, { 9542, 10, -3 }, { 59631, 10, -4 }, { 681, 10, -2 }, { 70369, 10, -4 }, { 78291, 10, -4 }, { 469, 10, -2 }, { 103101, 10, -4 }, { 107087, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 107181, 10, -4 }, { 100981, 10, -4 }, { 94781, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 } }, y { { -1451, 10, -3 }, { -1451, 10, -3 }, { -451, 10, -3 }, { -1451, 10, -3 }, { 2549, 10, -3 }, { -3183, 10, -3 }, { 1049, 10, -3 }, { -4049, 10, -3 }, { -2317, 10, -3 }, { -2317, 10, -3 }, { -3183, 10, -3 }, { 49, 10, -3 }, { -2317, 10, -3 }, { -451, 10, -3 }, { -3183, 10, -3 }, { 1049, 10, -3 }, { -2317, 10, -3 }, { 1549, 10, -3 }, { -3183, 10, -3 }, { 3049, 10, -3 }, { -4049, 10, -3 }, { 4049, 10, -3 }, { -4049, 10, -3 }, { -178, 10, -2 }, { -914, 10, -3 }, { -2937, 10, -3 }, { -2317, 10, -3 }, { -1697, 10, -3 }, { -2873, 10, -3 }, { -372, 10, -2 }, { -3493, 10, -3 }, { -141, 10, -3 }, { -914, 10, -3 }, { -9879, 10, -4 }, { -761, 10, -3 }, { 86, 10, -3 }, { -3493, 10, -3 }, { -372, 10, -2 }, { -2873, 10, -3 }, { 1359, 10, -3 }, { -178, 10, -2 }, { 24664, 10, -4 }, { 31567, 10, -4 }, { -46596, 10, -4 }, { -42611, 10, -4 }, { 4049, 10, -3 }, { 4669, 10, -3 }, { 4049, 10, -3 }, { -3429, 10, -3 }, { -4049, 10, -3 }, { -4669, 10, -3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 331, 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 } } }