PC-Compounds ::= {
  {
    id {
      id cid 23674
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17
      },
      aid2 {
        3,
        4,
        5,
        8,
        10,
        15,
        28,
        9,
        16,
        8,
        9,
        13,
        11,
        10,
        12,
        12,
        18,
        19,
        14,
        20,
        16,
        21,
        17,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 476, 10, -2 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 2134, 10, -3 },
              { 2134, 10, -3 },
              { 476, 10, -2 },
              { 5666, 10, -3 },
              { 2134, 10, -3 },
              { 5666, 10, -3 },
              { 2134, 10, -3 },
              { 1597, 10, -3 },
              { 1597, 10, -3 },
              { 47528, 10, -4 },
              { 62018, 10, -4 },
              { 19219, 10, -4 },
              { 15234, 10, -4 },
              { 62018, 10, -4 },
              { 1514, 10, -3 },
              { 2134, 10, -3 },
              { 2754, 10, -3 },
              { 24631, 10, -4 }
            },
            y {
              { 2095, 10, -3 },
              { -1905, 10, -3 },
              { 3095, 10, -3 },
              { 2095, 10, -3 },
              { 2095, 10, -3 },
              { -9397, 10, -4 },
              { 595, 10, -3 },
              { 1095, 10, -3 },
              { -405, 10, -3 },
              { -905, 10, -3 },
              { 595, 10, -3 },
              { -405, 10, -3 },
              { 11297, 10, -4 },
              { 6158, 10, -4 },
              { -2405, 10, -3 },
              { -4258, 10, -4 },
              { -3405, 10, -3 },
              { 905, 10, -3 },
              { -715, 10, -3 },
              { 17496, 10, -4 },
              { 9279, 10, -4 },
              { -18224, 10, -4 },
              { -25127, 10, -4 },
              { -7379, 10, -4 },
              { -3405, 10, -3 },
              { -4025, 10, -3 },
              { -3405, 10, -3 },
              { 3405, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                7,
                8,
                9,
                10,
                11,
                13,
                14
              },
              aid2 {
                9,
                16,
                8,
                9,
                13,
                11,
                10,
                12,
                12,
                14,
                16
              }
            }
          }
        }
      }
    },
    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 { 351, 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 5
      },
      {
        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 1
      },
      {
        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 '00000371C07238004000000000000000000000000000000000003C40
00000000000000B1F000001E04000800000C0CE1DE063EC7F2081482A00334674474C288603162
2008D8383F6C980E26E2C4B19B87382CE4C011D8E80790C0B00E00800100200610000100020040
0C2000000000000000'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-ethoxyquinoline-5-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-ethoxy-5-quinolinesulfonic 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-ethoxyquinoline-5-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-ethoxyquinoline-5-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-ethoxyquinoline-5-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-ethoxyquinoline-5-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/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-1
2-11(8)9/h3-7H,2H2,1H3,(H,13,14,15)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YAMVZYRZAMBCED-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 { 13, 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 "253.04087901"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H11NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "253.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2"
      },
      {
        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 { 849, 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 "253.04087901"
      }
    },
    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 1,
      tautomers -1
    }
  }
}