PC-Compounds ::= {
  {
    id {
      id cid 4136521
    },
    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
      },
      element {
        s,
        s,
        s,
        na,
        na,
        na,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value 1
        },
        {
          aid 5,
          value 1
        },
        {
          aid 6,
          value 1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 9,
          value -1
        },
        {
          aid 10,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        31,
        32
      },
      aid2 {
        8,
        11,
        12,
        23,
        9,
        13,
        14,
        24,
        10,
        15,
        16,
        25,
        8,
        9,
        10,
        31,
        39,
        18,
        19,
        20,
        21,
        22,
        23,
        26,
        24,
        27,
        25,
        28,
        30,
        31,
        29,
        29,
        32,
        28,
        33,
        30,
        34,
        35,
        36,
        37,
        32,
        38
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        ionic,
        ionic,
        ionic,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 28771, 10, -4 },
              { 63198, 10, -4 },
              { 28771, 10, -4 },
              { 2, 10, 0 },
              { 71374, 10, -4 },
              { 2, 10, 0 },
              { 63198, 10, -4 },
              { 20074, 10, -4 },
              { 71694, 10, -4 },
              { 20074, 10, -4 },
              { 33707, 10, -4 },
              { 23835, 10, -4 },
              { 57924, 10, -4 },
              { 68472, 10, -4 },
              { 33707, 10, -4 },
              { 23835, 10, -4 },
              { 46141, 10, -4 },
              { 46141, 10, -4 },
              { 3748, 10, -3 },
              { 5508, 10, -3 },
              { 3748, 10, -3 },
              { 5508, 10, -3 },
              { 37468, 10, -4 },
              { 54702, 10, -4 },
              { 37468, 10, -4 },
              { 2882, 10, -3 },
              { 64141, 10, -4 },
              { 2882, 10, -3 },
              { 45988, 10, -4 },
              { 64141, 10, -4 },
              { 54702, 10, -4 },
              { 45988, 10, -4 },
              { 23451, 10, -4 },
              { 69498, 10, -4 },
              { 23451, 10, -4 },
              { 45866, 10, -4 },
              { 69498, 10, -4 },
              { 45866, 10, -4 },
              { 63, 10, -1 }
            },
            y {
              { 24347, 10, -4 },
              { 25025, 10, -4 },
              { -25359, 10, -4 },
              { 39282, 10, -4 },
              { 40294, 10, -4 },
              { -40294, 10, -4 },
              { -26037, 10, -4 },
              { 29283, 10, -4 },
              { 30299, 10, -4 },
              { -30295, 10, -4 },
              { 33044, 10, -4 },
              { 1565, 10, -3 },
              { 33521, 10, -4 },
              { 16529, 10, -4 },
              { -34056, 10, -4 },
              { -16662, 10, -4 },
              { 4494, 10, -4 },
              { -5506, 10, -4 },
              { 9494, 10, -4 },
              { 9841, 10, -4 },
              { -10506, 10, -4 },
              { -10852, 10, -4 },
              { 19411, 10, -4 },
              { 19751, 10, -4 },
              { -20423, 10, -4 },
              { 4494, 10, -4 },
              { 4702, 10, -4 },
              { -5506, 10, -4 },
              { 24486, 10, -4 },
              { -5714, 10, -4 },
              { -20762, 10, -4 },
              { -25497, 10, -4 },
              { 7594, 10, -4 },
              { 7823, 10, -4 },
              { -8606, 10, -4 },
              { 30684, 10, -4 },
              { -8835, 10, -4 },
              { -31696, 10, -4 },
              { -32234, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                17,
                17,
                17,
                18,
                18,
                19,
                19,
                20,
                20,
                21,
                21,
                22,
                22,
                23,
                24,
                25,
                26,
                27,
                31
              },
              aid2 {
                18,
                19,
                20,
                21,
                22,
                23,
                26,
                24,
                27,
                25,
                28,
                30,
                31,
                29,
                29,
                32,
                28,
                30,
                32
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 986, 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 10
      },
      {
        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 3
      },
      {
        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 '0000037180783C306000000000000000000000000000000000003060
C1800000000000C15400001A04000800000C0480D8003007C00002028002204200704200402020
0008881806088808262282101280700024C01108980780C0F00EF0000384401C0000E000070880
380000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;8-hydroxypyrene-1,3,6-trisulfonate"
      },
      {
        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 "trisodium;8-hydroxypyrene-1,3,6-trisulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;8-hydroxypyrene-1,3,6-trisulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;8-hydroxypyrene-1,3,6-trisulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;8-oxidanylpyrene-1,3,6-trisulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "trisodium;8-hydroxypyrene-1,3,6-trisulfonate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-
14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,2
0)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KXXXUIKPSVVSAW-UHFFFAOYSA-K"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "523.88944278"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H7Na3O10S3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "524.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(
C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(
C1=C43)O)S(=O)(=O)[O-].[Na+].[Na+].[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 { 217, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "523.88944278"
      }
    },
    count {
      heavy-atom 32,
      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 4,
      tautomers -1
    }
  }
}