PC-Compounds ::= { { id { id cid 70442388 }, 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 { cl, cl, mg, 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, 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 3, type triplet } } }, bonds { aid1 { 1, 2, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 34, 34, 35 }, aid2 { 60, 61, 17, 44, 19, 45, 21, 22, 53, 25, 54, 24, 32, 59, 33, 18, 30, 31, 33, 57, 58, 16, 17, 18, 36, 16, 19, 20, 37, 38, 39, 21, 22, 24, 40, 23, 28, 21, 25, 26, 27, 29, 26, 27, 33, 32, 41, 42, 43, 34, 46, 47, 48, 49, 50, 51, 52, 35, 35, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 16, top 18, bottom 17, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 16, top 20, bottom 19, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 14, bottom 21, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 14, bottom 24, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 15, bottom 23, below 28, parity clockwise, 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 }, conformers { { x { { 70654, 10, -4 }, { 70654, 10, -4 }, { 0, 10, 0 }, { 66279, 10, -4 }, { 97438, 10, -4 }, { 74939, 10, -4 }, { 54028, 10, -4 }, { 92423, 10, -4 }, { 39638, 10, -4 }, { 110795, 10, -4 }, { 39676, 10, -4 }, { 57455, 10, -4 }, { 30958, 10, -4 }, { 66279, 10, -4 }, { 83599, 10, -4 }, { 74939, 10, -4 }, { 66279, 10, -4 }, { 57339, 10, -4 }, { 92539, 10, -4 }, { 83599, 10, -4 }, { 74939, 10, -4 }, { 57339, 10, -4 }, { 101599, 10, -4 }, { 48279, 10, -4 }, { 92539, 10, -4 }, { 48279, 10, -4 }, { 101599, 10, -4 }, { 87439, 10, -4 }, { 110911, 10, -4 }, { 48853, 10, -4 }, { 66172, 10, -4 }, { 110911, 10, -4 }, { 39638, 10, -4 }, { 120349, 10, -4 }, { 120349, 10, -4 }, { 66344, 10, -4 }, { 83534, 10, -4 }, { 70954, 10, -4 }, { 78924, 10, -4 }, { 52, 10, -1 }, { 82106, 10, -4 }, { 84277, 10, -4 }, { 92772, 10, -4 }, { 62294, 10, -4 }, { 94276, 10, -4 }, { 110839, 10, -4 }, { 45691, 10, -4 }, { 4352, 10, -3 }, { 52015, 10, -4 }, { 63135, 10, -4 }, { 71577, 10, -4 }, { 6921, 10, -3 }, { 47935, 10, -4 }, { 97756, 10, -4 }, { 125706, 10, -4 }, { 125706, 10, -4 }, { 25601, 10, -4 }, { 30934, 10, -4 }, { 116128, 10, -4 }, { 80654, 10, -4 }, { 80654, 10, -4 } }, y { { 0, 10, 0 }, { 25601, 10, -4 }, { 504, 10, -2 }, { 96981, 10, -4 }, { 62917, 10, -4 }, { 101981, 10, -4 }, { 101763, 10, -4 }, { 102327, 10, -4 }, { 71739, 10, -4 }, { 102757, 10, -4 }, { 102222, 10, -4 }, { 61635, 10, -4 }, { 87256, 10, -4 }, { 76981, 10, -4 }, { 76981, 10, -4 }, { 71981, 10, -4 }, { 86981, 10, -4 }, { 71634, 10, -4 }, { 71634, 10, -4 }, { 86981, 10, -4 }, { 91981, 10, -4 }, { 92327, 10, -4 }, { 76773, 10, -4 }, { 76773, 10, -4 }, { 92327, 10, -4 }, { 87189, 10, -4 }, { 87189, 10, -4 }, { 63032, 10, -4 }, { 71203, 10, -4 }, { 56535, 10, -4 }, { 56735, 10, -4 }, { 92758, 10, -4 }, { 92222, 10, -4 }, { 76556, 10, -4 }, { 87406, 10, -4 }, { 68481, 10, -4 }, { 68481, 10, -4 }, { 67231, 10, -4 }, { 67231, 10, -4 }, { 68482, 10, -4 }, { 66194, 10, -4 }, { 57699, 10, -4 }, { 5987, 10, -3 }, { 10173, 10, -3 }, { 57584, 10, -4 }, { 65004, 10, -4 }, { 61868, 10, -4 }, { 53373, 10, -4 }, { 51202, 10, -4 }, { 5133, 10, -3 }, { 53698, 10, -4 }, { 6214, 10, -3 }, { 10291, 10, -3 }, { 105489, 10, -4 }, { 73435, 10, -4 }, { 90526, 10, -4 }, { 90376, 10, -4 }, { 81056, 10, -4 }, { 105919, 10, -4 }, { 0, 10, 0 }, { 25601, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 15, 17, 18, 19, 23, 23, 27, 29, 32, 34 }, aid2 { 36, 37, 4, 12, 5, 27, 29, 32, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 971, 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 9 }, { 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 8 }, { 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 2 }, { 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 '00000371E07B3C000600200000000000000000000000000000003060 81000000000000810000001E00100800000D6CC198043206834002008802A15210028200002020 00088801CE08C809273E8A913284700027E011099907FEFEF7AE8000010000180000C000060000 300000000000000000'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/C22H24N2O8.2ClH.Mg/c1-21(31)8-5-4-6-11(25)12(8)16 (26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;;;/h4-6,9 -10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);2*1H;/t9-,10-,15-,21+,22-;;;/m0... /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PYFSLXSTJVTVOB-ZZEGOUJXSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "540.0916629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H26Cl2MgN2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "541.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O )N)N(C)C)O.[Mg].Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C 1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Mg].Cl.Cl" }, { 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 { 182, 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 "540.0916629" } }, count { heavy-atom 35, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }