PC-Compounds ::= {
  {
    id {
      id cid 1369
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        2,
        3,
        4,
        9,
        33,
        8,
        16,
        26,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        22,
        15,
        23,
        14,
        24,
        15,
        25,
        27,
        28,
        17,
        18,
        19,
        29,
        20,
        30,
        21,
        31,
        21,
        32,
        34
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 312, 10, -2 },
              { 262, 10, -2 },
              { 22539, 10, -4 },
              { 3986, 10, -3 },
              { 587, 10, -2 },
              { 4486, 10, -3 },
              { 4486, 10, -3 },
              { 53799, 10, -4 },
              { 362, 10, -2 },
              { 53799, 10, -4 },
              { 362, 10, -2 },
              { 6286, 10, -3 },
              { 27539, 10, -4 },
              { 6286, 10, -3 },
              { 27539, 10, -4 },
              { 68698, 10, -4 },
              { 73798, 10, -4 },
              { 73598, 10, -4 },
              { 83797, 10, -4 },
              { 83597, 10, -4 },
              { 88697, 10, -4 },
              { 53727, 10, -4 },
              { 362, 10, -2 },
              { 68217, 10, -4 },
              { 2217, 10, -3 },
              { 55537, 10, -4 },
              { 68217, 10, -4 },
              { 2217, 10, -3 },
              { 7076, 10, -3 },
              { 70436, 10, -4 },
              { 86959, 10, -4 },
              { 86635, 10, -4 },
              { 2, 10, 0 },
              { 94896, 10, -4 }
            },
            y {
              { -9828, 10, -4 },
              { -18488, 10, -4 },
              { -4827, 10, -4 },
              { -14827, 10, -4 },
              { -1023, 10, -3 },
              { 3833, 10, -4 },
              { 13833, 10, -4 },
              { -1513, 10, -4 },
              { -1167, 10, -4 },
              { 1918, 10, -3 },
              { 18833, 10, -4 },
              { 3625, 10, -4 },
              { 3833, 10, -4 },
              { 14041, 10, -4 },
              { 13833, 10, -4 },
              { -10347, 10, -4 },
              { -1745, 10, -4 },
              { -19064, 10, -4 },
              { -186, 10, -3 },
              { -1918, 10, -3 },
              { -10578, 10, -4 },
              { 25379, 10, -4 },
              { 25033, 10, -4 },
              { 504, 10, -4 },
              { 733, 10, -4 },
              { -15564, 10, -4 },
              { 17162, 10, -4 },
              { 16933, 10, -4 },
              { 366, 10, -3 },
              { -24397, 10, -4 },
              { 3473, 10, -4 },
              { -24585, 10, -4 },
              { -18488, 10, -4 },
              { -1065, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                6,
                7,
                7,
                8,
                9,
                10,
                11,
                12,
                13,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                7,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                14,
                15,
                17,
                18,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 439, 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 4
      },
      {
        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 3
      },
      {
        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 '00000371C07A30004000000000000000000000000000000000003060
C0000000000000C15400001C04100800000C0881580030C1C2C00082800224424070C200402102
00088818006488082062C0919184200C609000C8C8071080800E800000C0001600000000018000
2C0000000000000000'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 "8-anilinonaphthalene-1-sulfonic acid"
      },
      {
        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 "8-anilino-1-naphthalenesulfonic acid"
      },
      {
        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 "8-anilinonaphthalene-1-sulfonic acid"
      },
      {
        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 "8-anilinonaphthalene-1-sulfonic acid"
      },
      {
        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 "8-phenylazanylnaphthalene-1-sulfonic acid"
      },
      {
        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 "8-anilinonaphthalene-1-sulfonic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16
(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FWEOQOXTVHGIFQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 35, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "299.06161445"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H13NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "299.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O"
      },
      {
        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 { 748, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "299.06161445"
      }
    },
    count {
      heavy-atom 21,
      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 1,
      tautomers -1
    }
  }
}