PC-Compounds ::= {
  {
    id {
      id cid 68950736
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27
      },
      aid2 {
        8,
        40,
        9,
        20,
        5,
        9,
        12,
        6,
        14,
        8,
        15,
        8,
        9,
        20,
        11,
        13,
        16,
        13,
        17,
        21,
        22,
        28,
        18,
        29,
        19,
        30,
        23,
        31,
        23,
        32,
        19,
        33,
        34,
        26,
        24,
        35,
        25,
        36,
        37,
        27,
        38,
        27,
        39,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          43,
          44
        },
        conformers {
          {
            x {
              { 32018, 10, -4 },
              { 49338, 10, -4 },
              { 57998, 10, -4 },
              { 32018, 10, -4 },
              { 23358, 10, -4 },
              { 23358, 10, -4 },
              { 40678, 10, -4 },
              { 32018, 10, -4 },
              { 40678, 10, -4 },
              { 32361, 10, -4 },
              { 32361, 10, -4 },
              { 32018, 10, -4 },
              { 41026, 10, -4 },
              { 14418, 10, -4 },
              { 14418, 10, -4 },
              { 2285, 10, -3 },
              { 2285, 10, -3 },
              { 5357, 10, -4 },
              { 5357, 10, -4 },
              { 49338, 10, -4 },
              { 23358, 10, -4 },
              { 40678, 10, -4 },
              { 16972, 10, -4 },
              { 23358, 10, -4 },
              { 40678, 10, -4 },
              { 49338, 10, -4 },
              { 32018, 10, -4 },
              { 47226, 10, -4 },
              { 1449, 10, -3 },
              { 1449, 10, -3 },
              { 20934, 10, -4 },
              { 20934, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 17988, 10, -4 },
              { 46047, 10, -4 },
              { 10772, 10, -4 },
              { 17988, 10, -4 },
              { 46047, 10, -4 },
              { 26648, 10, -4 },
              { 55538, 10, -4 },
              { 49338, 10, -4 },
              { 43138, 10, -4 },
              { 32018, 10, -4 }
            },
            y {
              { 662, 10, -2 },
              { 362, 10, -2 },
              { 512, 10, -2 },
              { 362, 10, -2 },
              { 412, 10, -2 },
              { 512, 10, -2 },
              { 512, 10, -2 },
              { 562, 10, -2 },
              { 412, 10, -2 },
              { 111526, 10, -4 },
              { 101526, 10, -4 },
              { 262, 10, -2 },
              { 106526, 10, -4 },
              { 35853, 10, -4 },
              { 56547, 10, -4 },
              { 114616, 10, -4 },
              { 98436, 10, -4 },
              { 40992, 10, -4 },
              { 51408, 10, -4 },
              { 562, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 106526, 10, -4 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 662, 10, -2 },
              { 62, 10, -2 },
              { 106526, 10, -4 },
              { 29654, 10, -4 },
              { 62746, 10, -4 },
              { 120513, 10, -4 },
              { 92539, 10, -4 },
              { 37871, 10, -4 },
              { 54529, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 106526, 10, -4 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 693, 10, -2 },
              { 662, 10, -2 },
              { 724, 10, -2 },
              { 662, 10, -2 },
              { 0, 10, 0 }
            },
            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 {
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                10,
                10,
                11,
                11,
                12,
                12,
                14,
                15,
                16,
                17,
                18,
                21,
                22,
                24,
                25
              },
              aid2 {
                5,
                9,
                6,
                14,
                8,
                15,
                8,
                9,
                13,
                16,
                13,
                17,
                21,
                22,
                18,
                19,
                23,
                23,
                19,
                24,
                25,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 535, 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 3
      },
      {
        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 2
      },
      {
        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 '00000371E07A30000000000000000000000018000001800000003060
C1000000000000815000001E00000800000C0C81980032C0C30002008802A55250008200002122
00088801006CC808267AC8919184700866C401C8D90790C0200E00000000000200000000000000
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 "3-acetyl-4-hydroxy-1-phenyl-quinolin-2-one;bicyclo[3.1.0]h
exa-1(6),2,4-triene"
      },
      {
        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 "3-acetyl-4-hydroxy-1-phenyl-2-quinolinone;bicyclo[3.1.0]he
xa-1(6),2,4-triene"
      },
      {
        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 "3-acetyl-4-hydroxy-1-phenylquinolin-2-one;bicyclo[3.1.0]he
xa-1(6),2,4-triene"
      },
      {
        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 "3-acetyl-4-hydroxy-1-phenylquinolin-2-one;bicyclo[3.1.0]he
xa-1(6),2,4-triene"
      },
      {
        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 "bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethanoyl-4-oxidanyl-1
-phenyl-quinolin-2-one"
      },
      {
        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 "3-acetyl-4-hydroxy-1-phenyl-carbostyril;bicyclo[3.1.0]hexa
-1(6),2,4-triene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H13NO3.C6H4/c1-11(19)15-16(20)13-9-5-6-10-14(1
3)18(17(15)21)12-7-3-2-4-8-12;1-2-5-4-6(5)3-1/h2-10,20H,1H3;1-4H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XQWIGRPHIVDOII-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "355.12084340"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H17NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "355.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)O.C1=CC2=CC2=C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)O.C1=CC2=CC2=C1"
      },
      {
        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 { 576, 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 "355.12084340"
      }
    },
    count {
      heavy-atom 27,
      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 2,
      tautomers -1
    }
  }
}