PC-Compounds ::= {
  {
    id {
      id cid 154926
    },
    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,
        37,
        38,
        39,
        40,
        41,
        42
      },
      element {
        s,
        s,
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value 1
        },
        {
          aid 10,
          value -1
        },
        {
          aid 11,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        10,
        12,
        13,
        19,
        11,
        14,
        15,
        20,
        25,
        29,
        26,
        30,
        23,
        35,
        24,
        36,
        18,
        18,
        21,
        23,
        18,
        22,
        24,
        21,
        25,
        22,
        26,
        31,
        32,
        27,
        28,
        27,
        28,
        33,
        34,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        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,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 97942, 10, -4 },
              { 45981, 10, -4 },
              { 106603, 10, -4 },
              { 3732, 10, -3 },
              { 97942, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 106603, 10, -4 },
              { 45981, 10, -4 },
              { 92942, 10, -4 },
              { 102942, 10, -4 },
              { 55981, 10, -4 },
              { 35981, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 97942, 10, -4 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 6001, 10, -3 },
              { 80622, 10, -4 },
              { 31951, 10, -4 },
              { 63301, 10, -4 },
              { 40611, 10, -4 },
              { 104142, 10, -4 },
              { 97942, 10, -4 },
              { 91742, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { -15, 10, -1 },
              { 15, 10, -1 },
              { -3, 10, 0 },
              { 3, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { -25, 10, -1 },
              { -25, 10, -1 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { -2366, 10, -3 },
              { -634, 10, -3 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -15, 10, -1 },
              { 0, 10, 0 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { -0, 10, 0 },
              { 0, 10, 0 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { -212, 10, -2 },
              { 31, 10, -2 },
              { 112, 10, -2 },
              { -131, 10, -2 },
              { 112, 10, -2 },
              { -281, 10, -2 },
              { 15, 10, -1 },
              { 212, 10, -2 },
              { 15, 10, -1 },
              { 5369, 10, -4 },
              { -31, 10, -2 },
              { -5369, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                16,
                16,
                17,
                17,
                19,
                19,
                20,
                20,
                23,
                24,
                25,
                26
              },
              aid2 {
                21,
                23,
                22,
                24,
                21,
                25,
                22,
                26,
                27,
                28,
                27,
                28
              }
            }
          }
        }
      }
    },
    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 { 676, 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 11
      },
      {
        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 2
      },
      {
        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 4
      },
      {
        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 '00000371C0703C306000000000000000000000000000000000003060
00000000000000014000001A04000800000C0480D8023207800006028802A05200704208402420
0000881B0608C80C273686341A80716025E01508B98788ECECCE20800088000820004100011000
104000000000000000'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 "disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonato-benz
oyl)-2-methoxy-benzenesulfonate"
      },
      {
        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 "disodium;4-hydroxy-5-[(2-hydroxy-4-methoxy-5-sulfonatophen
yl)-oxomethyl]-2-methoxybenzenesulfonate"
      },
      {
        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 "disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonatobenzo
yl)-2-methoxybenzenesulfonate"
      },
      {
        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 "disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonatobenzo
yl)-2-methoxybenzenesulfonate"
      },
      {
        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 "disodium;2-methoxy-5-(4-methoxy-2-oxidanyl-5-sulfonato-phe
nyl)carbonyl-4-oxidanyl-benzenesulfonate"
      },
      {
        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 "disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonato-benz
oyl)-2-methoxy-besylate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H14O11S2.2Na/c1-25-11-5-9(16)7(3-13(11)27(19,2
0)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;;/h3-6,16-17H,1-2H3,(H,19,20,2
1)(H,22,23,24);;/q;2*+1/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QDCHWIWENYCPIL-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "477.96164211"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H12Na2O11S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "478.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=C(C=C(C(=C1)O)C(=O)C2=CC(=C(C=C2O)OC)S(=O)(=O)[O-])S(
=O)(=O)[O-].[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 "COC1=C(C=C(C(=C1)O)C(=O)C2=CC(=C(C=C2O)OC)S(=O)(=O)[O-])S(
=O)(=O)[O-].[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 { 207, 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 "477.96164211"
      }
    },
    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 3,
      tautomers -1
    }
  }
}