PC-Compounds ::= {
  {
    id {
      id cid 23706213
    },
    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
      },
      element {
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 1
        },
        {
          aid 8,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        16
      },
      aid2 {
        8,
        10,
        24,
        11,
        25,
        12,
        27,
        13,
        28,
        14,
        29,
        15,
        17,
        17,
        11,
        12,
        18,
        13,
        19,
        14,
        20,
        15,
        21,
        22,
        23,
        26,
        17,
        30,
        31,
        32
      },
      order {
        ionic,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 11,
        bottom 12,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 13,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 4,
        top 10,
        bottom 14,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 5,
        top 11,
        bottom 15,
        below 21,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 48671, 10, -4 },
              { 5369, 10, -4 },
              { 65991, 10, -4 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 48671, 10, -4 },
              { 1403, 10, -3 },
              { 57331, 10, -4 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 3672, 10, -3 },
              { 34641, 10, -4 },
              { 1732, 10, -3 },
              { 5404, 10, -3 },
              { 10044, 10, -4 },
              { 18015, 10, -4 },
              { 25981, 10, -4 },
              { 4538, 10, -3 },
              { 57331, 10, -4 },
              { 1732, 10, -3 },
              { 5404, 10, -3 },
              { 0, 10, 0 },
              { 2579, 10, -3 },
              { 1732, 10, -3 },
              { 1959, 10, -3 }
            },
            y {
              { 1, 10, 0 },
              { 43469, 10, -4 },
              { 68469, 10, -4 },
              { 68469, 10, -4 },
              { 43469, 10, -4 },
              { 58469, 10, -4 },
              { 53469, 10, -4 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 53469, 10, -4 },
              { 58469, 10, -4 },
              { 58469, 10, -4 },
              { 53469, 10, -4 },
              { 53469, 10, -4 },
              { 58469, 10, -4 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 50369, 10, -4 },
              { 61569, 10, -4 },
              { 61569, 10, -4 },
              { 50369, 10, -4 },
              { 4872, 10, -3 },
              { 4872, 10, -3 },
              { 40369, 10, -4 },
              { 71569, 10, -4 },
              { 64669, 10, -4 },
              { 71569, 10, -4 },
              { 40369, 10, -4 },
              { 55369, 10, -4 },
              { 20369, 10, -4 },
              { 181, 10, -2 },
              { 9631, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                10,
                11,
                12,
                13
              },
              aid2 {
                2,
                3,
                4,
                5
              }
            }
          }
        }
      }
    },
    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 { 173, 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 "2021.10.14"
        },
        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 5
      },
      {
        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 5
      },
      {
        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 '00000371C0703C200000000000000000000000000000000000000000
00000000000000000000001A00000800000814A080020208000002000800089088020000000000
00000001400000011016000000004000052000010001CA6C044000000000000000000000000000
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 "sodium;2,3,4,5,6-pentahydroxyhexanal;acetate"
      },
      {
        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 "sodium;2,3,4,5,6-pentahydroxyhexanal;acetate"
      },
      {
        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 "sodium;2,3,4,5,6-pentahydroxyhexanal;acetate"
      },
      {
        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 "sodium;2,3,4,5,6-pentahydroxyhexanal;acetate"
      },
      {
        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 "sodium;2,3,4,5,6-pentakis(oxidanyl)hexanal;ethanoate"
      },
      {
        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 "sodium;2,3,4,5,6-pentahydroxyhexanal;acetate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2
(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);/q;;+1/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QMGYPNKICQJHLN-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "262.06646171"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8H15NaO8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "262.19"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)[O-].C(C(C(C(C(C=O)O)O)O)O)O.[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)[O-].C(C(C(C(C(C=O)O)O)O)O)O.[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 { 158, 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 "262.06646171"
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 3,
      tautomers -1
    }
  }
}