PC-Compounds ::= {
  {
    id {
      id cid 67832777
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        8,
        28,
        10,
        6,
        10,
        14,
        13,
        29,
        30,
        6,
        7,
        8,
        11,
        12,
        15,
        9,
        10,
        16,
        13,
        17,
        13,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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,
          29,
          30
        },
        conformers {
          {
            x {
              { 60682, 10, -4 },
              { 78003, 10, -4 },
              { 60682, 10, -4 },
              { 25381, 10, -4 },
              { 52022, 10, -4 },
              { 52022, 10, -4 },
              { 43083, 10, -4 },
              { 60682, 10, -4 },
              { 69343, 10, -4 },
              { 69343, 10, -4 },
              { 43083, 10, -4 },
              { 34022, 10, -4 },
              { 34022, 10, -4 },
              { 60682, 10, -4 },
              { 43198, 10, -4 },
              { 78003, 10, -4 },
              { 43154, 10, -4 },
              { 28665, 10, -4 },
              { 54482, 10, -4 },
              { 60682, 10, -4 },
              { 66882, 10, -4 },
              { 49398, 10, -4 },
              { 4327, 10, -3 },
              { 36999, 10, -4 },
              { 81103, 10, -4 },
              { 83372, 10, -4 },
              { 74903, 10, -4 },
              { 66052, 10, -4 },
              { 2, 10, 0 },
              { 25405, 10, -4 }
            },
            y {
              { 1845, 10, -3 },
              { -1155, 10, -3 },
              { -1155, 10, -3 },
              { -11792, 10, -4 },
              { 345, 10, -3 },
              { -655, 10, -3 },
              { 8797, 10, -4 },
              { 845, 10, -3 },
              { 345, 10, -3 },
              { -655, 10, -3 },
              { -11897, 10, -4 },
              { 3658, 10, -4 },
              { -6758, 10, -4 },
              { -2155, 10, -3 },
              { 18796, 10, -4 },
              { 845, 10, -3 },
              { -18096, 10, -4 },
              { 6779, 10, -4 },
              { -2155, 10, -3 },
              { -2775, 10, -3 },
              { -2155, 10, -3 },
              { 18724, 10, -4 },
              { 24996, 10, -4 },
              { 18868, 10, -4 },
              { 3081, 10, -4 },
              { 1155, 10, -3 },
              { 13819, 10, -4 },
              { 2155, 10, -3 },
              { -8712, 10, -4 },
              { -17992, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                5,
                5,
                6,
                7,
                8,
                9,
                11,
                12
              },
              aid2 {
                6,
                10,
                6,
                7,
                8,
                11,
                12,
                9,
                10,
                13,
                13
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 351, 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 3
      },
      {
        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 2
      },
      {
        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 0
      },
      {
        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 '00000371C07330000000000000000000000000000000000000003040
00000000000000810000001E00100800000C0C81980432C0834002008802255250008200002122
00008801086CC8082622C0D1D184700866D601C8D90790D0A10E88000040041200001000008008
240000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-amino-4-hydroxy-1,3,5-trimethyl-quinolin-2-one"
      },
      {
        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 "7-amino-4-hydroxy-1,3,5-trimethyl-2-quinolinone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-amino-4-hydroxy-1,3,5-trimethylquinolin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-amino-4-hydroxy-1,3,5-trimethylquinolin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-azanyl-1,3,5-trimethyl-4-oxidanyl-quinolin-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-amino-4-hydroxy-1,3,5-trimethyl-carbostyril"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C12H14N2O2/c1-6-4-8(13)5-9-10(6)11(15)7(2)12(16)1
4(9)3/h4-5,15H,13H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "VDAACGUDRUKZOQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 9, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "218.105527694"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C12H14N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "218.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC(=CC2=C1C(=C(C(=O)N2C)C)O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC(=CC2=C1C(=C(C(=O)N2C)C)O)N"
      },
      {
        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 { 666, 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 "218.105527694"
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}