PC-Compounds ::= {
  {
    id {
      id cid 52949478
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        2,
        3,
        15,
        26,
        23,
        25,
        48,
        25,
        8,
        10,
        9,
        11,
        12,
        16,
        13,
        14,
        17,
        23,
        14,
        25,
        18,
        19,
        32,
        20,
        21,
        22,
        33,
        22,
        34,
        20,
        35,
        21,
        36,
        37,
        38,
        39,
        24,
        27,
        28,
        40,
        41,
        42,
        29,
        43,
        30,
        44,
        31,
        45,
        31,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 106707, 10, -4 },
              { 111707, 10, -4 },
              { 101707, 10, -4 },
              { 54639, 10, -4 },
              { 72066, 10, -4 },
              { 54745, 10, -4 },
              { 63405, 10, -4 },
              { 54745, 10, -4 },
              { 54745, 10, -4 },
              { 72066, 10, -4 },
              { 45806, 10, -4 },
              { 63405, 10, -4 },
              { 80726, 10, -4 },
              { 72066, 10, -4 },
              { 98046, 10, -4 },
              { 45806, 10, -4 },
              { 36745, 10, -4 },
              { 80726, 10, -4 },
              { 89386, 10, -4 },
              { 89386, 10, -4 },
              { 98046, 10, -4 },
              { 36745, 10, -4 },
              { 45921, 10, -4 },
              { 37319, 10, -4 },
              { 63405, 10, -4 },
              { 115367, 10, -4 },
              { 28602, 10, -4 },
              { 37435, 10, -4 },
              { 2, 10, 0 },
              { 28833, 10, -4 },
              { 20116, 10, -4 },
              { 77435, 10, -4 },
              { 45877, 10, -4 },
              { 31388, 10, -4 },
              { 75356, 10, -4 },
              { 89386, 10, -4 },
              { 89386, 10, -4 },
              { 103416, 10, -4 },
              { 31388, 10, -4 },
              { 112267, 10, -4 },
              { 120736, 10, -4 },
              { 118467, 10, -4 },
              { 2853, 10, -3 },
              { 4284, 10, -3 },
              { 14595, 10, -4 },
              { 28905, 10, -4 },
              { 14782, 10, -4 },
              { 72066, 10, -4 }
            },
            y {
              { -20328, 10, -4 },
              { -11667, 10, -4 },
              { -28988, 10, -4 },
              { -20573, 10, -4 },
              { 29672, 10, -4 },
              { 29672, 10, -4 },
              { -5328, 10, -4 },
              { -328, 10, -4 },
              { 9672, 10, -4 },
              { -328, 10, -4 },
              { -5674, 10, -4 },
              { 14672, 10, -4 },
              { -5328, 10, -4 },
              { 9672, 10, -4 },
              { -15328, 10, -4 },
              { 15019, 10, -4 },
              { -536, 10, -4 },
              { -15328, 10, -4 },
              { -328, 10, -4 },
              { -20328, 10, -4 },
              { -5328, 10, -4 },
              { 9881, 10, -4 },
              { -15674, 10, -4 },
              { -20773, 10, -4 },
              { 24672, 10, -4 },
              { -25328, 10, -4 },
              { -15874, 10, -4 },
              { -30773, 10, -4 },
              { -20974, 10, -4 },
              { -35872, 10, -4 },
              { -30973, 10, -4 },
              { 12772, 10, -4 },
              { 21219, 10, -4 },
              { -3656, 10, -4 },
              { -18428, 10, -4 },
              { 5872, 10, -4 },
              { -26528, 10, -4 },
              { -2228, 10, -4 },
              { 13001, 10, -4 },
              { -30697, 10, -4 },
              { -28428, 10, -4 },
              { -19958, 10, -4 },
              { -9674, 10, -4 },
              { -3381, 10, -3 },
              { -17936, 10, -4 },
              { -42072, 10, -4 },
              { -34135, 10, -4 },
              { 35872, 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,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                11,
                12,
                13,
                13,
                15,
                15,
                16,
                17,
                18,
                19,
                24,
                24,
                27,
                28,
                29,
                30
              },
              aid2 {
                8,
                10,
                9,
                11,
                12,
                16,
                14,
                17,
                14,
                18,
                19,
                20,
                21,
                22,
                22,
                20,
                21,
                27,
                28,
                29,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 761, 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 "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 5
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07A38004000000000000000000000000000000000003C60
C1000000000000B1F400001E04000800000C0C81DE00B2C9F208120AA803A4F24C70C28020250A
30089839306CD80826FAE0959184718864C001C8D9C7BCC8F08E90000200000200002000040000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "8-benzoyl-2-(4-methylsulfonylphenyl)-4-quinolinecarboxylic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(4-methylsulfonylphenyl)-8-(phenylcarbonyl)quinoline-4-c
arboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "8-benzoyl-2-(4-mesylphenyl)cinchoninic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C24H17NO5S/c1-31(29,30)17-12-10-15(11-13-17)21-14
-20(24(27)28)18-8-5-9-19(22(18)25-21)23(26)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "NMIJKSWDGCIHBF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "431.08274382"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H17NO5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "431.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(
=C2)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(
=C2)C(=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 "2021.05.07"
        },
        value fval { 11, 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 "431.08274382"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}