PC-Compounds ::= {
  {
    id {
      id cid 50942
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        16,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        10,
        13,
        10,
        14,
        15,
        17,
        9,
        11,
        16,
        12,
        17,
        18,
        15,
        17,
        19,
        12,
        16,
        10,
        20,
        21,
        22,
        12,
        15,
        14,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          31,
          32,
          33
        },
        conformers {
          {
            x {
              { 72418, 10, -4 },
              { 75754, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 55443, 10, -4 },
              { 5855, 10, -3 },
              { 68335, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 82361, 10, -4 },
              { 84423, 10, -4 },
              { 3732, 10, -3 },
              { 61279, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 58344, 10, -4 },
              { 52411, 10, -4 },
              { 64441, 10, -4 },
              { 88528, 10, -4 },
              { 82372, 10, -4 },
              { 86935, 10, -4 },
              { 90323, 10, -4 },
              { 67479, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { 24372, 10, -4 },
              { 8539, 10, -4 },
              { 15628, 10, -4 },
              { -14372, 10, -4 },
              { 3676, 10, -4 },
              { -14372, 10, -4 },
              { 628, 10, -4 },
              { -12419, 10, -4 },
              { 13181, 10, -4 },
              { 15243, 10, -4 },
              { 628, 10, -4 },
              { -9372, 10, -4 },
              { 23309, 10, -4 },
              { 13524, 10, -4 },
              { 5628, 10, -4 },
              { -4372, 10, -4 },
              { -9372, 10, -4 },
              { -24372, 10, -4 },
              { 5628, 10, -4 },
              { 19378, 10, -4 },
              { 14054, 10, -4 },
              { 20068, 10, -4 },
              { 23946, 10, -4 },
              { 29509, 10, -4 },
              { 7856, 10, -4 },
              { 1543, 10, -3 },
              { -4372, 10, -4 },
              { -24372, 10, -4 },
              { -30572, 10, -4 },
              { -24372, 10, -4 },
              { 10998, 10, -4 },
              { 8728, 10, -4 },
              { 259, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                11,
                11
              },
              aid2 {
                11,
                16,
                12,
                17,
                15,
                17,
                12,
                16,
                12,
                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 { 398, 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 0
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C073B8000000000000000000000000000001624000002C00
00000000000058018000001E00000000000808F1960707B8170C1400A8010771740080802D1710
A0015001A85440934808404820370088080722D600600000000000000000000000000000000000
000000000000000000'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-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione"
      },
      {
        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-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione"
      },
      {
        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-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione"
      },
      {
        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-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione"
      },
      {
        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-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione"
      },
      {
        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 "7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-xanthine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-
9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HWXIGFIVGWUZAO-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -9, 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 "266.10150494"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H14N4O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "266.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3"
      },
      {
        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 { 769, 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 "266.10150494"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}