PC-Compounds ::= { { id { id cid 182606 }, 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 }, element { fe, fe, fe, fe, fe, fe, fe, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, 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 }, charge { { aid 1, value 3 }, { aid 2, value 3 }, { aid 3, value 3 }, { aid 4, value 3 }, { aid 5, value 2 }, { aid 6, value 2 }, { aid 7, value 2 }, { aid 40, value -1 }, { aid 41, value -1 }, { aid 42, value -1 }, { aid 43, value -1 }, { aid 44, value -1 }, { aid 45, value -1 }, { aid 46, value -1 }, { aid 47, value -1 }, { aid 48, value -1 }, { aid 49, value -1 }, { aid 50, value -1 }, { aid 51, value -1 }, { aid 52, value -1 }, { aid 53, value -1 }, { aid 54, value -1 }, { aid 55, value -1 }, { aid 56, value -1 }, { aid 57, value -1 } } }, bonds { aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, aid2 { 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { 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, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple, triple } }, 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 }, conformers { { x { { 126603, 10, -4 }, { 181244, 10, -4 }, { 1732, 10, -3 }, { 71962, 10, -4 }, { 1732, 10, -3 }, { 71962, 10, -4 }, { 126603, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 71962, 10, -4 }, { 126603, 10, -4 }, { 181244, 10, -4 }, { 223933, 10, -4 }, { 71962, 10, -4 }, { 126603, 10, -4 }, { 223933, 10, -4 }, { 181244, 10, -4 }, { 223933, 10, -4 }, { 223933, 10, -4 }, { 126603, 10, -4 }, { 181244, 10, -4 }, { 89282, 10, -4 }, { 126603, 10, -4 }, { 109282, 10, -4 }, { 143923, 10, -4 }, { 198564, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 163923, 10, -4 }, { 181244, 10, -4 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 109282, 10, -4 }, { 34641, 10, -4 }, { 54641, 10, -4 }, { 143923, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 126603, 10, -4 }, { 117942, 10, -4 }, { 135263, 10, -4 }, { 189904, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 172583, 10, -4 }, { 181244, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 117942, 10, -4 }, { 25981, 10, -4 }, { 63301, 10, -4 }, { 135263, 10, -4 }, { 71962, 10, -4 }, { 2269, 10, -3 }, { 11951, 10, -4 }, { 2269, 10, -3 }, { 11951, 10, -4 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 131972, 10, -4 }, { 121233, 10, -4 }, { 186613, 10, -4 }, { 175874, 10, -4 }, { 229303, 10, -4 }, { 218564, 10, -4 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 131972, 10, -4 }, { 121233, 10, -4 }, { 229303, 10, -4 }, { 218564, 10, -4 }, { 186613, 10, -4 }, { 175874, 10, -4 }, { 229303, 10, -4 }, { 218564, 10, -4 }, { 229303, 10, -4 }, { 218564, 10, -4 }, { 131972, 10, -4 }, { 121233, 10, -4 }, { 186613, 10, -4 }, { 175874, 10, -4 } }, y { { 2, 10, 0 }, { 35, 10, -1 }, { 325, 10, -2 }, { 325, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { 5, 10, 0 }, { 1175, 10, -2 }, { 925, 10, -2 }, { 925, 10, -2 }, { 8, 10, 0 }, { 65, 10, -1 }, { 275, 10, -2 }, { 1175, 10, -2 }, { 105, 10, -1 }, { 525, 10, -2 }, { 115, 10, -1 }, { 775, 10, -2 }, { 1025, 10, -2 }, { 13, 10, 0 }, { 9, 10, 0 }, { 725, 10, -2 }, { 0, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 45, 10, -1 }, { 425, 10, -2 }, { 425, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 45, 10, -1 }, { 15, 10, -1 }, { 725, 10, -2 }, { 725, 10, -2 }, { 6, 10, 0 }, { 425, 10, -2 }, { 725, 10, -2 }, { 6, 10, 0 }, { 125, 10, -2 }, { 675, 10, -2 }, { 1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 375, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 4, 10, 0 }, { 25, 10, -1 }, { 675, 10, -2 }, { 675, 10, -2 }, { 55, 10, -1 }, { 375, 10, -2 }, { 675, 10, -2 }, { 55, 10, -1 }, { 225, 10, -2 }, { 1206, 10, -2 }, { 1206, 10, -2 }, { 956, 10, -2 }, { 956, 10, -2 }, { 956, 10, -2 }, { 956, 10, -2 }, { 831, 10, -2 }, { 831, 10, -2 }, { 681, 10, -2 }, { 681, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 1206, 10, -2 }, { 1206, 10, -2 }, { 1081, 10, -2 }, { 1081, 10, -2 }, { 556, 10, -2 }, { 556, 10, -2 }, { 1181, 10, -2 }, { 1181, 10, -2 }, { 806, 10, -2 }, { 806, 10, -2 }, { 1056, 10, -2 }, { 1056, 10, -2 }, { 1331, 10, -2 }, { 1331, 10, -2 }, { 931, 10, -2 }, { 931, 10, -2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 1, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 50 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 14 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 "2021.10.14" }, value binary '00000371E07BFC000000002000000000000000000000000000000000 000000000000000000000004000008000000000000000000000000001000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetraferric;triferrous;octadecacyanide;tetradecahydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iron(2+);iron(3+);octadecacyanide;tetradecahydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iron(2+);iron(3+);octadecacyanide;tetradecahydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iron(2+);iron(3+);octadecacyanide;tetradecahydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "iron(2+);iron(3+);octadecacyanide;tetradecahydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "tetraferric;triferrous;octadecacyanide;tetradecahydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/18CN.7Fe.14H2O/c18*1-2;;;;;;;;;;;;;;;;;;;;;/h;;;; ;;;;;;;;;;;;;;;;;;;;;14*1H2/q18*-1;3*+2;4*+3;;;;;;;;;;;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QCXXVLLZJRBDNI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1111.74779" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H28Fe7N18O14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1111.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C -]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.O.O.O.O.O. O.O.O.O.O.O.O.O.O.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C -]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.O.O.O.O.O. O.O.O.O.O.O.O.O.O.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 442, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1111.74779" } }, count { heavy-atom 57, 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 39, tautomers -1 } } }