PC-Compounds ::= {
  {
    id {
      id cid 1158
    },
    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
      },
      element {
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        9,
        11,
        12,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        24,
        24
      },
      aid2 {
        6,
        8,
        9,
        10,
        8,
        12,
        13,
        14,
        19,
        20,
        17,
        32,
        18,
        33,
        21,
        22,
        37,
        25,
        38,
        39,
        20,
        22,
        23,
        22,
        25,
        35,
        18,
        19,
        26,
        20,
        27,
        21,
        28,
        29,
        30,
        31,
        24,
        34,
        25,
        36
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 4,
        top 18,
        bottom 19,
        below 26,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 5,
        top 17,
        bottom 20,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 3,
        top 17,
        bottom 21,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 3,
        top 15,
        bottom 18,
        below 29,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 68909, 10, -4 },
              { 84732, 10, -4 },
              { 50298, 10, -4 },
              { 3133, 10, -3 },
              { 24608, 10, -4 },
              { 63031, 10, -4 },
              { 59529, 10, -4 },
              { 74787, 10, -4 },
              { 76999, 10, -4 },
              { 60819, 10, -4 },
              { 42208, 10, -4 },
              { 94677, 10, -4 },
              { 85778, 10, -4 },
              { 83687, 10, -4 },
              { 42208, 10, -4 },
              { 50868, 10, -4 },
              { 37208, 10, -4 },
              { 34118, 10, -4 },
              { 47208, 10, -4 },
              { 42208, 10, -4 },
              { 53086, 10, -4 },
              { 50868, 10, -4 },
              { 33548, 10, -4 },
              { 33548, 10, -4 },
              { 42208, 10, -4 },
              { 31085, 10, -4 },
              { 33148, 10, -4 },
              { 53332, 10, -4 },
              { 36684, 10, -4 },
              { 47514, 10, -4 },
              { 54795, 10, -4 },
              { 33852, 10, -4 },
              { 2, 10, 0 },
              { 28179, 10, -4 },
              { 56238, 10, -4 },
              { 28179, 10, -4 },
              { 76351, 10, -4 },
              { 98322, 10, -4 },
              { 80762, 10, -4 }
            },
            y {
              { -24945, 10, -4 },
              { -31989, 10, -4 },
              { -299, 10, -4 },
              { -179, 10, -2 },
              { 2791, 10, -4 },
              { -16854, 10, -4 },
              { 15579, 10, -4 },
              { -33035, 10, -4 },
              { -19067, 10, -4 },
              { -30822, 10, -4 },
              { 45579, 10, -4 },
              { -30944, 10, -4 },
              { -41935, 10, -4 },
              { -22044, 10, -4 },
              { 15579, 10, -4 },
              { 30579, 10, -4 },
              { -9809, 10, -4 },
              { -299, 10, -4 },
              { -9809, 10, -4 },
              { 5579, 10, -4 },
              { -179, 10, -2 },
              { 20579, 10, -4 },
              { 20579, 10, -4 },
              { 30579, 10, -4 },
              { 35579, 10, -4 },
              { -884, 10, -3 },
              { 5825, 10, -4 },
              { -884, 10, -3 },
              { 8394, 10, -4 },
              { -20618, 10, -4 },
              { -23859, 10, -4 },
              { -23564, 10, -4 },
              { -1357, 10, -4 },
              { 17479, 10, -4 },
              { 33679, 10, -4 },
              { 33679, 10, -4 },
              { -12901, 10, -4 },
              { -3596, 10, -3 },
              { -45579, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                16,
                16,
                17,
                18,
                19,
                20,
                23,
                24
              },
              aid2 {
                22,
                23,
                22,
                25,
                4,
                5,
                21,
                15,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 676, 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 12
      },
      {
        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 6
      },
      {
        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 6
      },
      {
        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 '00000371C0733C030000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
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 "[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran
-2-yl]methyl phosphono hydrogen phosphate"
      },
      {
        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 "[5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]meth
yl phosphono hydrogen phosphate"
      },
      {
        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 "[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]meth
yl phosphono hydrogen phosphate"
      },
      {
        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 "[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]meth
yl phosphono hydrogen phosphate"
      },
      {
        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 "[5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl
)oxolan-2-yl]methyl phosphono hydrogen phosphate"
      },
      {
        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 "[5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofura
n-2-yl]methyl phosphono hydrogen phosphate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4
(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)
(H2,16,17,18)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XCCTYIAWTASOJW-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -47, 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 "404.00219788"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C9H14N2O12P2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "404.16"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)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 "2021.10.14"
        },
        value fval { 212, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "404.00219788"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}