PC-Compounds ::= { { id { id cid 70634796 }, 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 }, element { ca, o, o, o, o, o, o, o, 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 }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 12, 9, 13, 11, 13, 10, 15, 14, 15, 16, 38, 16, 10, 11, 21, 12, 22, 16, 14, 23, 17, 18, 24, 25, 19, 20, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 12, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 4, bottom 9, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 14, bottom 10, below 23, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 3205, 10, -3 }, { 457, 10, -2 }, { 43796, 10, -4 }, { 56817, 10, -4 }, { 22456, 10, -4 }, { 18645, 10, -4 }, { 55835, 10, -4 }, { 66016, 10, -4 }, { 407, 10, -2 }, { 3261, 10, -3 }, { 4879, 10, -3 }, { 357, 10, -2 }, { 53737, 10, -4 }, { 2885, 10, -3 }, { 15426, 10, -4 }, { 5688, 10, -3 }, { 53737, 10, -4 }, { 63248, 10, -4 }, { 5904, 10, -4 }, { 8021, 10, -4 }, { 3383, 10, -3 }, { 30907, 10, -4 }, { 39217, 10, -4 }, { 3415, 10, -3 }, { 26587, 10, -4 }, { 47537, 10, -4 }, { 53737, 10, -4 }, { 59937, 10, -4 }, { 61332, 10, -4 }, { 69144, 10, -4 }, { 65164, 10, -4 }, { 7797, 10, -4 }, { 0, 10, 0 }, { 4011, 10, -4 }, { 3854, 10, -4 }, { 3429, 10, -4 }, { 12187, 10, -4 }, { 60851, 10, -4 } }, y { { 0, 10, 0 }, { 66246, 10, -4 }, { 41411, 10, -4 }, { 50871, 10, -4 }, { 54413, 10, -4 }, { 72006, 10, -4 }, { 72558, 10, -4 }, { 58546, 10, -4 }, { 50857, 10, -4 }, { 56735, 10, -4 }, { 56735, 10, -4 }, { 66246, 10, -4 }, { 4142, 10, -3 }, { 74093, 10, -4 }, { 621, 10, -2 }, { 62613, 10, -4 }, { 3142, 10, -3 }, { 38329, 10, -4 }, { 65153, 10, -4 }, { 5538, 10, -3 }, { 45852, 10, -4 }, { 48408, 10, -4 }, { 73984, 10, -4 }, { 77311, 10, -4 }, { 79865, 10, -4 }, { 3142, 10, -3 }, { 2522, 10, -3 }, { 3142, 10, -3 }, { 32433, 10, -4 }, { 36414, 10, -4 }, { 44226, 10, -4 }, { 71057, 10, -4 }, { 67046, 10, -4 }, { 59249, 10, -4 }, { 59971, 10, -4 }, { 51213, 10, -4 }, { 50788, 10, -4 }, { 76202, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 9, 10, 11, 12 }, aid2 { 21, 22, 16, 23 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 418, 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 7 }, { 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 1 }, { 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 1 }, { 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 '00000371E07038000000080000000000000000000001224000002400 00000000120048000000001A00000800000814A080020208000006000800009008020000000000 00000001400000110016000004224000052000070001CA6C0C4000000000000000000000000000 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/C12H18O7.Ca/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13 )14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);/t6-,7+,8-,12+;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DRHVSYAAWUUVSN-QCILGFJPSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.0678438" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H18CaO7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)C(=O)O)C.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)O)C. [Ca]" }, { 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 { 834, 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 "314.0678438" } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }