PC-Compounds ::= {
  {
    id {
      id cid 17756791
    },
    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,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        16,
        16,
        18,
        18,
        18,
        20
      },
      aid2 {
        17,
        19,
        20,
        8,
        10,
        16,
        9,
        11,
        10,
        19,
        17,
        19,
        29,
        9,
        12,
        14,
        11,
        17,
        15,
        21,
        14,
        15,
        18,
        22,
        20,
        23,
        24,
        25,
        26,
        27,
        28,
        30
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 78167, 10, -4 },
              { 95984, 10, -4 },
              { 2542, 10, -3 },
              { 60682, 10, -4 },
              { 60682, 10, -4 },
              { 78282, 10, -4 },
              { 87343, 10, -4 },
              { 52022, 10, -4 },
              { 52022, 10, -4 },
              { 69343, 10, -4 },
              { 69343, 10, -4 },
              { 43083, 10, -4 },
              { 34022, 10, -4 },
              { 43083, 10, -4 },
              { 34022, 10, -4 },
              { 60682, 10, -4 },
              { 78282, 10, -4 },
              { 25381, 10, -4 },
              { 87343, 10, -4 },
              { 25381, 10, -4 },
              { 43154, 10, -4 },
              { 43154, 10, -4 },
              { 66882, 10, -4 },
              { 60682, 10, -4 },
              { 54482, 10, -4 },
              { 22261, 10, -4 },
              { 20024, 10, -4 },
              { 28502, 10, -4 },
              { 927, 10, -2 },
              { 2, 10, 0 }
            },
            y {
              { -20294, 10, -4 },
              { 10294, 10, -4 },
              { 20294, 10, -4 },
              { 10052, 10, -4 },
              { -9948, 10, -4 },
              { 10399, 10, -4 },
              { -5156, 10, -4 },
              { 5052, 10, -4 },
              { -4948, 10, -4 },
              { 5052, 10, -4 },
              { -4948, 10, -4 },
              { 10399, 10, -4 },
              { -5156, 10, -4 },
              { -10294, 10, -4 },
              { 526, 10, -3 },
              { 20052, 10, -4 },
              { -10294, 10, -4 },
              { -10189, 10, -4 },
              { 526, 10, -3 },
              { 10294, 10, -4 },
              { 16598, 10, -4 },
              { -16494, 10, -4 },
              { 20052, 10, -4 },
              { 26252, 10, -4 },
              { 20052, 10, -4 },
              { -4832, 10, -4 },
              { -1331, 10, -3 },
              { -15547, 10, -4 },
              { -8277, 10, -4 },
              { 7214, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                11,
                12,
                13,
                13
              },
              aid2 {
                8,
                10,
                9,
                11,
                10,
                19,
                17,
                19,
                9,
                12,
                14,
                17,
                15,
                14,
                15
              }
            }
          }
        }
      }
    },
    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 { 554, 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 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 1
      },
      {
        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 '00000371C073B0000000000000000000000000000000000000003040
80000000000000810000001E00100000000C08A1980633C083C00000A8032F72F4008200012502
000188012874C888603AC0DD91942108608522C8C9871C89809E88000040001000201000008000
200040000000000000'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 "7,10-dimethyl-2,4-dioxo-benzo[g]pteridine-8-carbaldehyde"
      },
      {
        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 "7,10-dimethyl-2,4-dioxo-8-benzo[g]pteridinecarboxaldehyde"
      },
      {
        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 "7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbaldehyde"
      },
      {
        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 "7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbaldehyde"
      },
      {
        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 "7,10-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridine-8-ca
rbaldehyde"
      },
      {
        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 "2,4-diketo-7,10-dimethyl-benzo[g]pteridine-8-carbaldehyde"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H10N4O3/c1-6-3-8-9(4-7(6)5-18)17(2)11-10(14-8)
12(19)16-13(20)15-11/h3-5H,1-2H3,(H,16,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JDEMVNYMYPJJIM-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 { 3, 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 "270.07529019"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H10N4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "270.24"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C"
      },
      {
        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 { 912, 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 "270.07529019"
      }
    },
    count {
      heavy-atom 20,
      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 3
    }
  }
}