PC-Compounds ::= {
  {
    id {
      id cid 70678709
    },
    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
      },
      element {
        na,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 1
        },
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        2,
        11,
        10,
        13,
        26,
        12,
        8,
        10,
        11,
        9,
        10,
        14,
        13,
        18,
        19,
        12,
        15,
        12,
        20,
        21,
        16,
        22,
        17,
        23,
        17,
        24,
        25
      },
      order {
        ionic,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 7761, 10, -3 },
              { 7761, 10, -3 },
              { 86671, 10, -4 },
              { 86671, 10, -4 },
              { 38705, 10, -4 },
              { 46675, 10, -4 },
              { 38015, 10, -4 },
              { 30044, 10, -4 },
              { 77538, 10, -4 },
              { 77538, 10, -4 },
              { 92028, 10, -4 },
              { 92028, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 2, 10, 0 },
              { 1, 10, 0 },
              { -2, 10, 0 },
              { -1, 10, 0 },
              { 2, 10, 0 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { -10347, 10, -4 },
              { 10347, 10, -4 },
              { -5208, 10, -4 },
              { 5208, 10, -4 },
              { -1475, 10, -3 },
              { -1475, 10, -3 },
              { -251, 10, -4 },
              { -251, 10, -4 },
              { -16546, 10, -4 },
              { 16546, 10, -4 },
              { -8329, 10, -4 },
              { 8329, 10, -4 },
              { -69, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                9,
                14,
                15,
                16
              },
              aid2 {
                9,
                14,
                15,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 362, 10, 0 }
      },
      {
        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 4
      },
      {
        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 1
      },
      {
        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 2
      },
      {
        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 '00000371C07038200000000000000000000000000000000000003040
00000000000000810000001A00000800000C04A098023000800002008802A05200020200002420
000888014000C808303280151080610024C0010889878BCCF08E80000000001000000000000000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;3-(2-hydroxyethyl)-1,4-dioxo-naphthalen-2-olate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;3-(2-hydroxyethyl)-1,4-dioxo-2-naphthalenolate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;3-(2-hydroxyethyl)-1,4-dioxonaphthalen-2-olate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;3-(2-hydroxyethyl)-1,4-dioxonaphthalen-2-olate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;3-(2-hydroxyethyl)-1,4-bis(oxidanylidene)naphthalen
-2-olate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;3-(2-hydroxyethyl)-1,4-diketo-naphthalen-2-olate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C12H10O4.Na/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)1
2(9)16;/h1-4,13,16H,5-6H2;/q;+1/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "NNKGFBSOJQBFRK-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "240.03985305"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C12H9NaO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "240.19"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+]"
      },
      {
        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 { 774, 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 "240.03985305"
      }
    },
    count {
      heavy-atom 17,
      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 2,
      tautomers -1
    }
  }
}