PC-Compounds ::= {
  {
    id {
      id cid 620
    },
    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,
        40,
        41
      },
      element {
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        7,
        9,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        26
      },
      aid2 {
        5,
        6,
        7,
        8,
        6,
        9,
        10,
        11,
        18,
        19,
        17,
        34,
        21,
        39,
        40,
        41,
        19,
        22,
        23,
        23,
        24,
        22,
        26,
        25,
        26,
        25,
        37,
        38,
        18,
        20,
        27,
        21,
        28,
        20,
        29,
        30,
        31,
        32,
        33,
        24,
        35,
        25,
        36
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 4,
        top 18,
        bottom 20,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 3,
        top 17,
        bottom 21,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 3,
        top 12,
        bottom 20,
        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,
          40,
          41
        },
        conformers {
          {
            x {
              { 84752, 10, -4 },
              { 10198, 10, -3 },
              { 59405, 10, -4 },
              { 46844, 10, -4 },
              { 76651, 10, -4 },
              { 92852, 10, -4 },
              { 90615, 10, -4 },
              { 78888, 10, -4 },
              { 111109, 10, -4 },
              { 106063, 10, -4 },
              { 97897, 10, -4 },
              { 46783, 10, -4 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 49917, 10, -4 },
              { 59422, 10, -4 },
              { 49889, 10, -4 },
              { 44026, 10, -4 },
              { 67523, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 54309, 10, -4 },
              { 64942, 10, -4 },
              { 54266, 10, -4 },
              { 39425, 10, -4 },
              { 39411, 10, -4 },
              { 70999, 10, -4 },
              { 6307, 10, -3 },
              { 40781, 10, -4 },
              { 58819, 10, -4 },
              { 14631, 10, -4 },
              { 23291, 10, -4 },
              { 3403, 10, -3 },
              { 88084, 10, -4 },
              { 116131, 10, -4 },
              { 102428, 10, -4 }
            },
            y {
              { 2272, 10, -3 },
              { 245, 10, -2 },
              { 5075, 10, -4 },
              { 27698, 10, -4 },
              { 16856, 10, -4 },
              { 28584, 10, -4 },
              { 14619, 10, -4 },
              { 3082, 10, -3 },
              { 20417, 10, -4 },
              { 33629, 10, -4 },
              { 15372, 10, -4 },
              { -7504, 10, -4 },
              { -23598, 10, -4 },
              { -5551, 10, -4 },
              { -20551, 10, -4 },
              { -35551, 10, -4 },
              { 18182, 10, -4 },
              { 15075, 10, -4 },
              { 2002, 10, -4 },
              { 10102, 10, -4 },
              { 20939, 10, -4 },
              { -10551, 10, -4 },
              { -15551, 10, -4 },
              { -20551, 10, -4 },
              { -25551, 10, -4 },
              { -10551, 10, -4 },
              { 22558, 10, -4 },
              { 12251, 10, -4 },
              { -239, 10, -3 },
              { 14258, 10, -4 },
              { 5961, 10, -4 },
              { 26073, 10, -4 },
              { 25254, 10, -4 },
              { 28997, 10, -4 },
              { -15551, 10, -4 },
              { -7451, 10, -4 },
              { -38651, 10, -4 },
              { -38651, 10, -4 },
              { 896, 10, -3 },
              { 24053, 10, -4 },
              { 38651, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                13,
                14,
                14,
                15,
                15,
                17,
                18,
                19,
                22,
                24
              },
              aid2 {
                22,
                23,
                23,
                24,
                22,
                26,
                25,
                26,
                4,
                21,
                12,
                24,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 607, 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 13
      },
      {
        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 5
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C073BC030000000000000000000000000001624000002C00
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541081580240C8401E44080F0002C30020B030020000000000000000000000000000
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 "[5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]meth
yl 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 "2021.05.07"
        },
        value sval "[5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]methyl
 phosphono hydrogen phosphate"
      },
      {
        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 "[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl
 phosphono hydrogen phosphate"
      },
      {
        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 "[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl
 phosphono hydrogen phosphate"
      },
      {
        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 "[5-(6-aminopurin-9-yl)-3-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 "2021.05.07"
        },
        value sval "(5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl)methyl
 phosphono hydrogen phosphate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5
(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(
H2,17,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "DAEAPNUQQAICNR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { -33, 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 "411.03450107"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C10H15N5O9P2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "411.20"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)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 "C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=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 "2021.05.07"
        },
        value fval { 212, 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 "411.03450107"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}