PC-Compounds ::= {
  {
    id {
      id cid 86469
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        cu,
        cu,
        cu,
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 2,
          value 2
        },
        {
          aid 3,
          value 2
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 9,
          value -1
        },
        {
          aid 10,
          value -1
        },
        {
          aid 11,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        5
      },
      aid2 {
        6,
        7,
        8,
        12,
        9,
        10,
        11,
        13
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 45, 10, -1 },
              { 5634, 10, -3 },
              { 3, 10, 0 },
              { 6, 10, 0 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 5134, 10, -3 },
              { 65, 10, -1 },
              { 3, 10, 0 },
              { 6866, 10, -3 }
            },
            y {
              { -2049, 10, -3 },
              { -183, 10, -3 },
              { 2049, 10, -3 },
              { -1049, 10, -3 },
              { 683, 10, -3 },
              { -1049, 10, -3 },
              { -2049, 10, -3 },
              { -1049, 10, -3 },
              { -183, 10, -3 },
              { 1183, 10, -3 },
              { 1549, 10, -3 },
              { -49, 10, -3 },
              { 183, 10, -3 }
            }
          }
        }
      }
    },
    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 { 368, 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 8
      },
      {
        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 0
      },
      {
        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 '0000037100003C030000000400000000000000000000000000000000
000000000000000000000000000000200000000000000000000000100040000000800000000000
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 "tricopper;diphosphate"
      },
      {
        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 "tricopper;diphosphate"
      },
      {
        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 "tricopper;diphosphate"
      },
      {
        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 "tricopper;diphosphate"
      },
      {
        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 "tricopper;diphosphate"
      },
      {
        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 "tricupric;diphosphate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/3Cu.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*
+2;;/p-6"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GQDHEYWVLBJKBA-UHFFFAOYSA-H"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "380.69382"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "Cu3O8P2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "380.58"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+
2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+
2]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 173, 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 "378.69563"
      }
    },
    count {
      heavy-atom 13,
      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 5,
      tautomers -1
    }
  }
}