PC-Compounds ::= { { id { id cid 70620084 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, element { mg, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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 triplet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 38, 38, 38, 39, 39, 39 }, aid2 { 18, 32, 19, 33, 36, 88, 37, 89, 36, 37, 40, 90, 41, 91, 40, 41, 14, 15, 52, 16, 17, 53, 20, 24, 25, 21, 26, 27, 22, 28, 29, 23, 30, 31, 20, 21, 42, 22, 23, 43, 44, 45, 46, 47, 48, 49, 50, 51, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 34, 36, 78, 35, 37, 79, 38, 80, 81, 39, 82, 83, 40, 84, 85, 41, 86, 87 }, order { single, single, single, single, single, single, single, single, double, double, 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, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 32, above 2, top 34, bottom 36, below 78, parity any, type tetrahedral }, tetrahedral { center 33, above 3, top 35, bottom 37, below 79, parity any, 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, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91 }, conformers { { x { { 0, 10, 0 }, { 4986, 10, -3 }, { 4986, 10, -3 }, { 67181, 10, -4 }, { 67181, 10, -4 }, { 4986, 10, -3 }, { 4986, 10, -3 }, { 93162, 10, -4 }, { 93162, 10, -4 }, { 84501, 10, -4 }, { 84501, 10, -4 }, { 4986, 10, -3 }, { 4986, 10, -3 }, { 412, 10, -2 }, { 5852, 10, -3 }, { 412, 10, -2 }, { 5852, 10, -3 }, { 4986, 10, -3 }, { 4986, 10, -3 }, { 412, 10, -2 }, { 5852, 10, -3 }, { 412, 10, -2 }, { 5852, 10, -3 }, { 312, 10, -2 }, { 362, 10, -2 }, { 6852, 10, -3 }, { 6352, 10, -3 }, { 312, 10, -2 }, { 362, 10, -2 }, { 6852, 10, -3 }, { 6352, 10, -3 }, { 5852, 10, -3 }, { 5852, 10, -3 }, { 67181, 10, -4 }, { 67181, 10, -4 }, { 5852, 10, -3 }, { 5852, 10, -3 }, { 75841, 10, -4 }, { 75841, 10, -4 }, { 84501, 10, -4 }, { 84501, 10, -4 }, { 5523, 10, -3 }, { 44491, 10, -4 }, { 3908, 10, -3 }, { 35094, 10, -4 }, { 64626, 10, -4 }, { 60641, 10, -4 }, { 3908, 10, -3 }, { 35094, 10, -4 }, { 64626, 10, -4 }, { 60641, 10, -4 }, { 4986, 10, -3 }, { 4986, 10, -3 }, { 312, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 30831, 10, -4 }, { 331, 10, -2 }, { 41569, 10, -4 }, { 6852, 10, -3 }, { 7472, 10, -3 }, { 6852, 10, -3 }, { 58151, 10, -4 }, { 6662, 10, -3 }, { 6889, 10, -3 }, { 312, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 30831, 10, -4 }, { 331, 10, -2 }, { 41569, 10, -4 }, { 6852, 10, -3 }, { 7472, 10, -3 }, { 6852, 10, -3 }, { 58151, 10, -4 }, { 6662, 10, -3 }, { 6889, 10, -3 }, { 5852, 10, -3 }, { 5852, 10, -3 }, { 63195, 10, -4 }, { 71166, 10, -4 }, { 63195, 10, -4 }, { 71166, 10, -4 }, { 79826, 10, -4 }, { 71856, 10, -4 }, { 79826, 10, -4 }, { 71856, 10, -4 }, { 67181, 10, -4 }, { 67181, 10, -4 }, { 98531, 10, -4 }, { 98531, 10, -4 } }, y { { 7273, 10, -3 }, { 3903, 10, -3 }, { 124259, 10, -4 }, { 5903, 10, -3 }, { 144259, 10, -4 }, { 5903, 10, -3 }, { 144259, 10, -4 }, { 4403, 10, -3 }, { 129259, 10, -4 }, { 2903, 10, -3 }, { 114259, 10, -4 }, { 903, 10, -3 }, { 94259, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 99259, 10, -4 }, { 99259, 10, -4 }, { 2903, 10, -3 }, { 114259, 10, -4 }, { 2403, 10, -3 }, { 2403, 10, -3 }, { 109259, 10, -4 }, { 109259, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 99259, 10, -4 }, { 90599, 10, -4 }, { 99259, 10, -4 }, { 90599, 10, -4 }, { 4403, 10, -3 }, { 129259, 10, -4 }, { 3903, 10, -3 }, { 124259, 10, -4 }, { 5403, 10, -3 }, { 139259, 10, -4 }, { 4403, 10, -3 }, { 129259, 10, -4 }, { 3903, 10, -3 }, { 124259, 10, -4 }, { 3213, 10, -3 }, { 117359, 10, -4 }, { 29856, 10, -4 }, { 22953, 10, -4 }, { 22953, 10, -4 }, { 29856, 10, -4 }, { 115085, 10, -4 }, { 108183, 10, -4 }, { 108183, 10, -4 }, { 115085, 10, -4 }, { 283, 10, -3 }, { 88059, 10, -4 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 105459, 10, -4 }, { 99259, 10, -4 }, { 93059, 10, -4 }, { 93699, 10, -4 }, { 8523, 10, -3 }, { 87499, 10, -4 }, { 93059, 10, -4 }, { 99259, 10, -4 }, { 105459, 10, -4 }, { 87499, 10, -4 }, { 8523, 10, -3 }, { 93699, 10, -4 }, { 3783, 10, -3 }, { 123059, 10, -4 }, { 3428, 10, -3 }, { 3428, 10, -3 }, { 11951, 10, -3 }, { 11951, 10, -3 }, { 48779, 10, -4 }, { 48779, 10, -4 }, { 134009, 10, -4 }, { 134009, 10, -4 }, { 6523, 10, -3 }, { 150459, 10, -4 }, { 4093, 10, -3 }, { 126159, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 32, 33 }, aid2 { 34, 35 } } } } } }, 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 { 362, 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 12 }, { 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 6 }, { 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 12 }, { 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 '00000371F07B3C000000200000000000000000000000000000002C58 00000000000000000000001E00100800000C9CA18002020802C006000800009008020000000000 00000001400000010012008004064000061000830001DAA6400C00000000000000000000000000 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/2C14H25NO5.Mg/c2*1-13(2)7-9(8-14(3,4)15-13)20-10( 12(18)19)5-6-11(16)17;/h2*9-10,15H,5-8H2,1-4H3,(H,16,17)(H,18,19);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FGNJHVCWKHUVOA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "598.3315875" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H50MgN2O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "599.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(CC(CC(N1)(C)C)OC(CCC(=O)O)C(=O)O)C.CC1(CC(CC(N1)(C)C)O C(CCC(=O)O)C(=O)O)C.[Mg]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(CC(CC(N1)(C)C)OC(CCC(=O)O)C(=O)O)C.CC1(CC(CC(N1)(C)C)O C(CCC(=O)O)C(=O)O)C.[Mg]" }, { 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 { 192, 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 "598.3315875" } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }