PC-Compounds ::= {
  {
    id {
      id cid 968
    },
    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
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        10,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22
      },
      aid2 {
        5,
        8,
        9,
        12,
        17,
        18,
        15,
        31,
        16,
        32,
        19,
        21,
        24,
        35,
        36,
        37,
        23,
        24,
        17,
        20,
        21,
        21,
        23,
        34,
        16,
        17,
        25,
        18,
        26,
        27,
        19,
        28,
        29,
        30,
        22,
        24,
        23,
        33
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 3,
        top 16,
        bottom 17,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 15,
        bottom 18,
        below 26,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 2,
        top 13,
        bottom 15,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 2,
        top 16,
        bottom 19,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 32044, 10, -4 },
              { 50655, 10, -4 },
              { 76346, 10, -4 },
              { 69623, 10, -4 },
              { 37922, 10, -4 },
              { 76065, 10, -4 },
              { 32764, 10, -4 },
              { 26166, 10, -4 },
              { 23954, 10, -4 },
              { 58745, 10, -4 },
              { 41424, 10, -4 },
              { 40134, 10, -4 },
              { 58745, 10, -4 },
              { 67405, 10, -4 },
              { 66835, 10, -4 },
              { 63745, 10, -4 },
              { 58745, 10, -4 },
              { 53745, 10, -4 },
              { 47867, 10, -4 },
              { 50085, 10, -4 },
              { 67405, 10, -4 },
              { 50085, 10, -4 },
              { 58745, 10, -4 },
              { 41424, 10, -4 },
              { 71219, 10, -4 },
              { 6093, 10, -3 },
              { 64269, 10, -4 },
              { 47621, 10, -4 },
              { 46158, 10, -4 },
              { 5344, 10, -3 },
              { 80953, 10, -4 },
              { 67101, 10, -4 },
              { 44715, 10, -4 },
              { 72774, 10, -4 },
              { 27395, 10, -4 },
              { 2, 10, 0 },
              { 24602, 10, -4 }
            },
            y {
              { -31217, 10, -4 },
              { -6571, 10, -4 },
              { -3481, 10, -4 },
              { -24172, 10, -4 },
              { -23126, 10, -4 },
              { 9307, 10, -4 },
              { 14307, 10, -4 },
              { -39307, 10, -4 },
              { -25339, 10, -4 },
              { 39307, 10, -4 },
              { -693, 10, -4 },
              { -37094, 10, -4 },
              { 9307, 10, -4 },
              { 24307, 10, -4 },
              { -6571, 10, -4 },
              { -16082, 10, -4 },
              { -693, 10, -4 },
              { -16082, 10, -4 },
              { -24172, 10, -4 },
              { 14307, 10, -4 },
              { 14307, 10, -4 },
              { 24307, 10, -4 },
              { 29307, 10, -4 },
              { 9307, 10, -4 },
              { -10955, 10, -4 },
              { -21606, 10, -4 },
              { 2122, 10, -4 },
              { -15112, 10, -4 },
              { -30132, 10, -4 },
              { -2689, 10, -3 },
              { -7629, 10, -4 },
              { -29836, 10, -4 },
              { 27407, 10, -4 },
              { 27407, 10, -4 },
              { 11207, 10, -4 },
              { -38659, 10, -4 },
              { -19173, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                14,
                14,
                15,
                16,
                17,
                18,
                20,
                22
              },
              aid2 {
                20,
                21,
                21,
                23,
                3,
                4,
                13,
                19,
                22,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 643, 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 11
      },
      {
        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 6
      },
      {
        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 5
      },
      {
        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 '00000371C0733C020000000000000000000000000001200000002000
00000000000000000000001E0010082000081CE18006010803C00710884025D258808000000002
000008008800408314020080200E50000F17229311C0F030020000000000000000000000000000
000000000000000000'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-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-y
l]-2,6-dioxo-pyrimidine-4-carboxylic acid"
      },
      {
        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-[3,4-dihydroxy-5-(phosphonooxymethyl)-2-oxolanyl]-2,6-di
oxo-4-pyrimidinecarboxylic acid"
      },
      {
        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-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-di
oxopyrimidine-4-carboxylic acid"
      },
      {
        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-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-di
oxopyrimidine-4-carboxylic acid"
      },
      {
        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 "3-[3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,
6-bis(oxidanylidene)pyrimidine-4-carboxylic acid"
      },
      {
        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-[3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-y
l]-2,6-diketo-pyrimidine-4-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(
15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,1
9,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KYOBSHFOBAOFBF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { -42, 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 "368.02569623"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C10H13N2O11P"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "368.19"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=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 "2021.05.07"
        },
        value fval { 203, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "368.02569623"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}