PC-Compounds ::= {
  {
    id {
      id cid 25162930
    },
    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,
        33,
        34,
        35,
        36
      },
      element {
        i,
        i,
        i,
        i,
        na,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 5,
          value 1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 9,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        6,
        6,
        7,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        24,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        20,
        21,
        23,
        24,
        15,
        16,
        25,
        26,
        30,
        30,
        12,
        13,
        14,
        15,
        17,
        16,
        18,
        19,
        22,
        20,
        21,
        23,
        31,
        24,
        32,
        27,
        30,
        25,
        26,
        28,
        33,
        25,
        26,
        29,
        34,
        29,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { 37817, 10, -4 },
              { 72785, 10, -4 },
              { 2, 10, 0 },
              { 90602, 10, -4 },
              { 70802, 10, -4 },
              { 55301, 10, -4 },
              { 2, 10, 0 },
              { 90602, 10, -4 },
              { 7723, 10, -3 },
              { 80238, 10, -4 },
              { 55301, 10, -4 },
              { 46641, 10, -4 },
              { 63961, 10, -4 },
              { 55301, 10, -4 },
              { 46641, 10, -4 },
              { 63961, 10, -4 },
              { 37702, 10, -4 },
              { 72901, 10, -4 },
              { 63961, 10, -4 },
              { 37702, 10, -4 },
              { 72901, 10, -4 },
              { 46641, 10, -4 },
              { 28641, 10, -4 },
              { 81962, 10, -4 },
              { 28641, 10, -4 },
              { 81962, 10, -4 },
              { 63961, 10, -4 },
              { 46641, 10, -4 },
              { 55301, 10, -4 },
              { 7381, 10, -3 },
              { 37773, 10, -4 },
              { 72829, 10, -4 },
              { 41272, 10, -4 },
              { 69331, 10, -4 },
              { 41272, 10, -4 },
              { 55301, 10, -4 }
            },
            y {
              { -3207, 10, -3 },
              { -3207, 10, -3 },
              { -1482, 10, -4 },
              { -1482, 10, -4 },
              { 3207, 10, -3 },
              { -21724, 10, -4 },
              { -21965, 10, -4 },
              { -21965, 10, -4 },
              { 2441, 10, -3 },
              { 7352, 10, -4 },
              { -1724, 10, -4 },
              { -6724, 10, -4 },
              { -6724, 10, -4 },
              { 8276, 10, -4 },
              { -16724, 10, -4 },
              { -16724, 10, -4 },
              { -1377, 10, -4 },
              { -1377, 10, -4 },
              { 13276, 10, -4 },
              { -22071, 10, -4 },
              { -22071, 10, -4 },
              { 13276, 10, -4 },
              { -6516, 10, -4 },
              { -6516, 10, -4 },
              { -16932, 10, -4 },
              { -16932, 10, -4 },
              { 23276, 10, -4 },
              { 23276, 10, -4 },
              { 28276, 10, -4 },
              { 15012, 10, -4 },
              { 4822, 10, -4 },
              { 4822, 10, -4 },
              { 10176, 10, -4 },
              { 26376, 10, -4 },
              { 26376, 10, -4 },
              { 34476, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                11,
                11,
                12,
                12,
                13,
                14,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                27,
                28
              },
              aid2 {
                15,
                16,
                12,
                13,
                15,
                17,
                18,
                19,
                22,
                20,
                21,
                23,
                24,
                27,
                25,
                26,
                28,
                25,
                26,
                29,
                29
              }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 797, 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 5
      },
      {
        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 1
      },
      {
        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 '00000371807838200003800000000000000000000000000000003060
81000000000000814000001A00200000000C04829800300E800004008802A0D208000208002420
000888010408C80C273284351A823920A5C01508A98788E8FC8EA0000008001800004000001000
300000000000000000'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;2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-xanthen-9-yl)ben
zoate"
      },
      {
        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;2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-9-xanthenyl)benz
oate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benz
oate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benz
oate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanidyl-6-oxidany
lidene-xanthen-9-yl]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "sodium;2-(2,4,5,7-tetraiodo-3-keto-6-oxido-xanthen-9-yl)be
nzoate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H8I4O5.Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28
)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;/h1-6,25H,(H,27,28);/q;+1
/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "OZWUZVBLUVAWMT-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "856.6292"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H6I4NaO5-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "856.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I
)I)I)C(=O)[O-].[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=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I
)I)I)C(=O)[O-].[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 { 895, 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 "856.6292"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}