PC-Compounds ::= { { id { id cid 76853347 }, 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, 92, 93, 94, 95, 96, 97, 98, 99 }, element { co, co, p, p, o, o, o, o, o, o, o, 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, 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, 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 }, charge { { aid 1, value 2 }, { aid 2, value 2 }, { aid 6, value -1 }, { aid 7, value -1 }, { aid 8, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 3, 3, 3, 3, 4, 4, 4, 4, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 40, 40, 41, 42, 42, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, aid2 { 5, 6, 7, 10, 5, 8, 9, 11, 20, 60, 21, 61, 22, 62, 23, 63, 24, 64, 25, 65, 26, 66, 27, 67, 21, 28, 29, 23, 30, 31, 25, 32, 33, 27, 34, 35, 36, 44, 37, 45, 38, 46, 39, 47, 40, 48, 41, 49, 42, 50, 43, 51, 37, 68, 69, 39, 70, 71, 41, 72, 73, 43, 74, 75, 52, 76, 53, 77, 54, 78, 55, 79, 56, 80, 57, 81, 58, 82, 59, 83, 60, 84, 61, 85, 62, 86, 63, 87, 64, 88, 65, 89, 66, 90, 67, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, order { single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, double, single, double, double, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, 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 } }, 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, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { 0, 10, 0 }, { 2134, 10, -3 }, { 1, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1634, 10, -3 }, { 3, 10, 0 }, { 1, 10, 0 }, { 3366, 10, -3 }, { 8598, 10, -3 }, { 68541, 10, -4 }, { 144243, 10, -4 }, { 161682, 10, -4 }, { 68541, 10, -4 }, { 8598, 10, -3 }, { 8598, 10, -3 }, { 68541, 10, -4 }, { 8614, 10, -3 }, { 7748, 10, -3 }, { 153182, 10, -4 }, { 161843, 10, -4 }, { 7748, 10, -3 }, { 8614, 10, -3 }, { 8614, 10, -3 }, { 7748, 10, -3 }, { 94801, 10, -4 }, { 7748, 10, -3 }, { 153182, 10, -4 }, { 170503, 10, -4 }, { 7748, 10, -3 }, { 94801, 10, -4 }, { 94801, 10, -4 }, { 7748, 10, -3 }, { 94801, 10, -4 }, { 8614, 10, -3 }, { 161843, 10, -4 }, { 170503, 10, -4 }, { 8614, 10, -3 }, { 94801, 10, -4 }, { 94801, 10, -4 }, { 8614, 10, -3 }, { 103901, 10, -4 }, { 68541, 10, -4 }, { 144243, 10, -4 }, { 179603, 10, -4 }, { 68541, 10, -4 }, { 103901, 10, -4 }, { 103901, 10, -4 }, { 68541, 10, -4 }, { 103981, 10, -4 }, { 5948, 10, -3 }, { 135182, 10, -4 }, { 179683, 10, -4 }, { 5948, 10, -3 }, { 103981, 10, -4 }, { 103981, 10, -4 }, { 5948, 10, -3 }, { 9496, 10, -3 }, { 5948, 10, -3 }, { 135182, 10, -4 }, { 170662, 10, -4 }, { 5948, 10, -3 }, { 9496, 10, -3 }, { 9496, 10, -3 }, { 5948, 10, -3 }, { 10017, 10, -3 }, { 8614, 10, -3 }, { 161843, 10, -4 }, { 175872, 10, -4 }, { 8614, 10, -3 }, { 10017, 10, -3 }, { 10017, 10, -3 }, { 8614, 10, -3 }, { 109234, 10, -4 }, { 68612, 10, -4 }, { 144315, 10, -4 }, { 184936, 10, -4 }, { 68613, 10, -4 }, { 109234, 10, -4 }, { 109234, 10, -4 }, { 68613, 10, -4 }, { 109362, 10, -4 }, { 54123, 10, -4 }, { 129825, 10, -4 }, { 185064, 10, -4 }, { 54123, 10, -4 }, { 109362, 10, -4 }, { 109362, 10, -4 }, { 54123, 10, -4 }, { 94936, 10, -4 }, { 54123, 10, -4 }, { 129825, 10, -4 }, { 170639, 10, -4 }, { 54123, 10, -4 }, { 94936, 10, -4 }, { 94936, 10, -4 }, { 54123, 10, -4 } }, y { { 7696, 10, -3 }, { 109281, 10, -4 }, { 8696, 10, -3 }, { 95621, 10, -4 }, { 8696, 10, -3 }, { 8696, 10, -3 }, { 7696, 10, -3 }, { 100621, 10, -4 }, { 104281, 10, -4 }, { 9696, 10, -3 }, { 90621, 10, -4 }, { 36961, 10, -4 }, { 26893, 10, -4 }, { 95794, 10, -4 }, { 105863, 10, -4 }, { 95794, 10, -4 }, { 105863, 10, -4 }, { 174764, 10, -4 }, { 164695, 10, -4 }, { 26546, 10, -4 }, { 21546, 10, -4 }, { 90448, 10, -4 }, { 95448, 10, -4 }, { 90448, 10, -4 }, { 95448, 10, -4 }, { 164349, 10, -4 }, { 159349, 10, -4 }, { 21546, 10, -4 }, { 11546, 10, -4 }, { 80448, 10, -4 }, { 90448, 10, -4 }, { 80448, 10, -4 }, { 90448, 10, -4 }, { 159349, 10, -4 }, { 149349, 10, -4 }, { 11546, 10, -4 }, { 6546, 10, -4 }, { 75448, 10, -4 }, { 80448, 10, -4 }, { 75448, 10, -4 }, { 80448, 10, -4 }, { 149349, 10, -4 }, { 144349, 10, -4 }, { 26615, 10, -4 }, { 62, 10, -2 }, { 75101, 10, -4 }, { 95516, 10, -4 }, { 75101, 10, -4 }, { 95516, 10, -4 }, { 164417, 10, -4 }, { 144002, 10, -4 }, { 37031, 10, -4 }, { 11338, 10, -4 }, { 80239, 10, -4 }, { 105932, 10, -4 }, { 80239, 10, -4 }, { 105932, 10, -4 }, { 174833, 10, -4 }, { 149141, 10, -4 }, { 42239, 10, -4 }, { 21754, 10, -4 }, { 90656, 10, -4 }, { 11114, 10, -3 }, { 90656, 10, -4 }, { 11114, 10, -3 }, { 180041, 10, -4 }, { 159557, 10, -4 }, { 8446, 10, -4 }, { 346, 10, -4 }, { 69248, 10, -4 }, { 77348, 10, -4 }, { 69248, 10, -4 }, { 77348, 10, -4 }, { 146249, 10, -4 }, { 138149, 10, -4 }, { 23453, 10, -4 }, { 0, 10, 0 }, { 68901, 10, -4 }, { 92354, 10, -4 }, { 68901, 10, -4 }, { 92354, 10, -4 }, { 161255, 10, -4 }, { 137803, 10, -4 }, { 4011, 10, -3 }, { 8217, 10, -4 }, { 77119, 10, -4 }, { 109011, 10, -4 }, { 77119, 10, -4 }, { 109011, 10, -4 }, { 177913, 10, -4 }, { 14602, 10, -3 }, { 48439, 10, -4 }, { 24875, 10, -4 }, { 93776, 10, -4 }, { 11734, 10, -3 }, { 93776, 10, -4 }, { 11734, 10, -3 }, { 186241, 10, -4 }, { 162678, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 38, 40, 42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, aid2 { 20, 60, 21, 61, 22, 62, 23, 63, 24, 64, 25, 65, 26, 66, 27, 67, 21, 28, 29, 23, 30, 31, 25, 32, 33, 27, 34, 35, 36, 44, 37, 45, 38, 46, 39, 47, 40, 48, 41, 49, 42, 50, 43, 51, 37, 39, 41, 43, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 307, 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 15 }, { 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 0 }, { 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 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 "2021.05.07" }, value binary '00000371F07FF8030000001000000000000000000000000000003C78 F1E2C000000000B1FE00001C00000020000C08C11E043CC0F2081010A043346744808280243112 2008D8203874980860E2C09191942008608000C8C8071080C00E40000040000200208000008000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "dicobaltous;1,10-phenanthroline;phosphonato phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt(2+);1,10-phenanthroline;phosphonato phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt(2+);1,10-phenanthroline;phosphonato phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt(2+);1,10-phenanthroline;phosphonato phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "cobalt(2+);1,10-phenanthroline;phosphonato phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "dicobaltous;1,10-phenanthroline;phosphonato phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/4C12H8N2.2Co.H4O7P2/c4*1-3-9-5-6-10-4-2-8-14-12(1 0)11(9)13-7-1;;;1-8(2,3)7-9(4,5)6/h4*1-8H;;;(H2,1,2,3)(H2,4,5,6)/q;;;;2*+2;/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BADCZWJBBYQIMA-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1012.053306" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C48H32Co2N8O7P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1012.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2 )N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[O-]P(=O )([O-])OP(=O)([O-])[O-].[Co+2].[Co+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2 )N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[O-]P(=O )([O-])OP(=O)([O-])[O-].[Co+2].[Co+2]" }, { 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 { 239, 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 "1012.053306" } }, count { heavy-atom 67, 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 7, tautomers -1 } } }