PC-Compounds ::= {
  {
    id {
      id cid 58720082
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        pd,
        k,
        o,
        o,
        c,
        c,
        h,
        h,
        h
      },
      charge {
        {
          aid 5,
          value -1
        }
      },
      radical {
        {
          aid 2,
          type doublet
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        3,
        5,
        6,
        6,
        6
      },
      aid2 {
        2,
        4,
        5,
        5,
        6,
        7,
        8,
        9
      },
      order {
        complex,
        double,
        complex,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 42881, 10, -4 },
              { 5135, 10, -3 },
              { 49081, 10, -4 }
            },
            y {
              { -25, 10, -2 },
              { 25, 10, -2 },
              { 125, 10, -2 },
              { -125, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { -7869, 10, -4 },
              { -56, 10, -2 },
              { 2869, 10, -4 }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 255, 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 3
      },
      {
        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 0
      },
      {
        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 '00000371004030000040000000080000000000000000000000000000
00000000000000000000001A000000000000008080000200000000000800001000000000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
000000000000000000'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/C2H3O.K.O.Pd/c1-2-3;;;/h1H3;;;/q-1;;;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ZISUGEYBKLVHDW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "203.88049"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C2H3KO2Pd-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.08.13"
        },
        value sval "204.56"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C[C-]=O.O=[Pd].[K]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C[C-]=O.O=[Pd].[K]"
      },
      {
        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 { 341, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "203.88049"
      }
    },
    count {
      heavy-atom 6,
      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 3,
      tautomers -1
    }
  }
}