PC-Compounds ::= {
  {
    id {
      id cid 159762
    },
    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
      },
      element {
        na,
        na,
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 1
        },
        {
          aid 2,
          value 1
        },
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value 1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16
      },
      aid2 {
        17,
        17,
        18,
        18,
        17,
        18,
        12,
        19,
        20,
        14,
        21,
        22,
        16,
        23,
        24
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 0, 10, 0 },
              { 34641, 10, -4 },
              { 89282, 10, -4 },
              { 25981, 10, -4 },
              { 866, 10, -3 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 1732, 10, -3 },
              { 71962, 10, -4 },
              { 76292, 10, -4 },
              { 67631, 10, -4 },
              { 67631, 10, -4 },
              { 76292, 10, -4 },
              { 76292, 10, -4 },
              { 67631, 10, -4 },
              { 1732, 10, -3 },
              { 71962, 10, -4 },
              { 81661, 10, -4 },
              { 62262, 10, -4 },
              { 62262, 10, -4 },
              { 81661, 10, -4 },
              { 81661, 10, -4 },
              { 62262, 10, -4 }
            },
            y {
              { 1, 10, 0 },
              { 475, 10, -2 },
              { 475, 10, -2 },
              { 1, 10, 0 },
              { 525, 10, -2 },
              { 525, 10, -2 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 375, 10, -2 },
              { 0, 10, 0 },
              { 65, 10, -1 },
              { 6, 10, 0 },
              { 35, 10, -1 },
              { 4, 10, 0 },
              { 9, 10, 0 },
              { 85, 10, -1 },
              { 475, 10, -2 },
              { 1, 10, 0 },
              { 619, 10, -2 },
              { 631, 10, -2 },
              { 381, 10, -2 },
              { 369, 10, -2 },
              { 869, 10, -2 },
              { 881, 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 { 188, 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 12
      },
      {
        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 6
      },
      {
        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 '0000037180403C300000000000000000000000000000000000000000
00000000000000000000000200000C000000000000000008000000000800000008000000000000
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 "tetrasodium;hydrogen peroxide;dicarbonate"
      },
      {
        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 "tetrasodium;hydrogen peroxide;dicarbonate"
      },
      {
        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 "tetrasodium;hydrogen peroxide;dicarbonate"
      },
      {
        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 "tetrasodium;hydrogen peroxide;dicarbonate"
      },
      {
        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 "tetrasodium;hydrogen peroxide;dicarbonate"
      },
      {
        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 "tetrasodium;hydrogen peroxide;dicarbonate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/2CH2O3.4Na.3H2O2/c2*2-1(3)4;;;;;3*1-2/h2*(H2,2,3,
4);;;;;3*1-2H/q;;4*+1;;;/p-4"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MSLRPWGRFCKNIZ-UHFFFAOYSA-J"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "313.94500275"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C2H6Na4O12"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "314.02"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(=O)([O-])[O-].C(=O)([O-])[O-].OO.OO.OO.[Na+].[Na+].[Na+]
.[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(=O)([O-])[O-].C(=O)([O-])[O-].OO.OO.OO.[Na+].[Na+].[Na+]
.[Na+]"
      },
      {
        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 { 248, 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 "313.94500275"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}