PC-Compounds ::= { { id { id cid 3037100 }, 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 }, element { cu, cu, s, s, s, s, s, s, s, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 10, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 3, 4, 5, 6, 7, 8, 9, 9, 9, 9, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 26, 27, 28, 29, 30, 31, 10, 11, 12, 13, 26, 32, 33, 26, 34, 35, 27, 36, 37, 27, 38, 39, 28, 40, 41, 28, 42, 43, 29, 44, 45, 29, 46, 47, 30, 48, 49, 30, 50, 51, 31, 52, 53, 31, 54, 55 }, order { double, double, double, double, double, double, 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 } }, 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 }, conformers { { x { { 77331, 10, -4 }, { 4269, 10, -3 }, { 120021, 10, -4 }, { 2269, 10, -3 }, { 120021, 10, -4 }, { 120021, 10, -4 }, { 162711, 10, -4 }, { 120021, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 1027, 10, -2 }, { 11136, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 1027, 10, -2 }, { 11136, 10, -3 }, { 1027, 10, -2 }, { 11136, 10, -3 }, { 14539, 10, -3 }, { 15405, 10, -3 }, { 1027, 10, -2 }, { 11136, 10, -3 }, { 11136, 10, -3 }, { 1403, 10, -3 }, { 11136, 10, -3 }, { 11136, 10, -3 }, { 15405, 10, -3 }, { 11136, 10, -3 }, { 97331, 10, -4 }, { 1027, 10, -2 }, { 11673, 10, -3 }, { 105991, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 19399, 10, -4 }, { 866, 10, -3 }, { 97331, 10, -4 }, { 1027, 10, -2 }, { 11673, 10, -3 }, { 105991, 10, -4 }, { 97331, 10, -4 }, { 1027, 10, -2 }, { 11673, 10, -3 }, { 105991, 10, -4 }, { 140021, 10, -4 }, { 14539, 10, -3 }, { 15942, 10, -3 }, { 148681, 10, -4 }, { 97331, 10, -4 }, { 1027, 10, -2 }, { 11673, 10, -3 }, { 105991, 10, -4 } }, y { { 786, 10, -2 }, { 786, 10, -2 }, { 624, 10, -2 }, { 8455, 10, -3 }, { 1067, 10, -2 }, { 151, 10, -1 }, { 8455, 10, -3 }, { 181, 10, -2 }, { 786, 10, -2 }, { 836, 10, -2 }, { 736, 10, -2 }, { 8726, 10, -3 }, { 6994, 10, -3 }, { 624, 10, -2 }, { 474, 10, -2 }, { 8455, 10, -3 }, { 6955, 10, -3 }, { 1067, 10, -2 }, { 917, 10, -2 }, { 151, 10, -1 }, { 136, 10, -1 }, { 8455, 10, -3 }, { 6955, 10, -3 }, { 181, 10, -2 }, { 31, 10, -2 }, { 574, 10, -2 }, { 7955, 10, -3 }, { 1017, 10, -2 }, { 146, 10, -1 }, { 7955, 10, -3 }, { 131, 10, -2 }, { 593, 10, -2 }, { 686, 10, -2 }, { 443, 10, -2 }, { 443, 10, -2 }, { 8145, 10, -3 }, { 9075, 10, -3 }, { 6645, 10, -3 }, { 6645, 10, -3 }, { 1036, 10, -2 }, { 1129, 10, -2 }, { 886, 10, -2 }, { 886, 10, -2 }, { 1479, 10, -2 }, { 1572, 10, -2 }, { 1329, 10, -2 }, { 1329, 10, -2 }, { 8145, 10, -3 }, { 9075, 10, -3 }, { 6645, 10, -3 }, { 6645, 10, -3 }, { 15, 10, -1 }, { 243, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } } } } }, 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 { 912, 10, -1 } }, { 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 10 }, { 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 12 }, { 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 0 }, { 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 '00000371E063F8007000000400000000000000000000000000000000 000000000000000000000004041000000000000000000100004000000400000000300000000000 010000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dicuprous;thiourea;sulfate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper(1+);thiourea;sulfate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper(1+);thiourea;sulfate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper(1+);thiourea;sulfate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "copper(1+);thiourea;sulfate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dicuprous;thiourea;sulfate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/6CH4N2S.2Cu.H2O4S/c6*2-1(3)4;;;1-5(2,3)4/h6*(H4,2 ,3,4);;;(H2,1,2,3,4)/q;;;;;;2*+1;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WWMMQZFUEQDGSW-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "677.868040" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H24Cu2N12O4S7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "679.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(=S)(N)N.C(=S)(N)N.C(=S)(N)N.C(=S)(N)N.C(=S)(N)N.C(=S)(N) N.[O-]S(=O)(=O)[O-].[Cu+].[Cu+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(=S)(N)N.C(=S)(N)N.C(=S)(N)N.C(=S)(N)N.C(=S)(N)N.C(=S)(N) N.[O-]S(=O)(=O)[O-].[Cu+].[Cu+]" }, { 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 { 593, 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 "677.868040" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 9, tautomers -1 } } }