PC-Compounds ::= {
  {
    id {
      id cid 69131819
    },
    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
      },
      element {
        p,
        na,
        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
      },
      radical {
        {
          aid 2,
          type doublet
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        23
      },
      aid2 {
        4,
        5,
        7,
        8,
        15,
        17,
        14,
        18,
        16,
        30,
        32,
        17,
        19,
        20,
        20,
        21,
        19,
        23,
        22,
        23,
        22,
        34,
        35,
        15,
        16,
        24,
        18,
        25,
        17,
        26,
        27,
        28,
        29,
        21,
        31,
        22,
        33
      },
      order {
        single,
        single,
        single,
        double,
        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,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 4,
        top 16,
        bottom 15,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 3,
        top 14,
        bottom 18,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 17,
        bottom 14,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 9,
        bottom 16,
        below 27,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 131, 10, -2 },
              { 43816, 10, -4 },
              { 39883, 10, -4 },
              { 2176, 10, -3 },
              { 131, 10, -2 },
              { 42989, 10, -4 },
              { 31, 10, -2 },
              { 81, 10, -2 },
              { 55719, 10, -4 },
              { 71017, 10, -4 },
              { 59493, 10, -4 },
              { 76441, 10, -4 },
              { 88008, 10, -4 },
              { 3042, 10, -3 },
              { 3042, 10, -3 },
              { 39883, 10, -4 },
              { 45719, 10, -4 },
              { 2176, 10, -3 },
              { 61555, 10, -4 },
              { 61555, 10, -4 },
              { 7106, 10, -3 },
              { 78503, 10, -4 },
              { 66936, 10, -4 },
              { 3132, 10, -3 },
              { 3132, 10, -3 },
              { 46008, 10, -4 },
              { 48536, 10, -4 },
              { 17775, 10, -4 },
              { 25746, 10, -4 },
              { 38849, 10, -4 },
              { 59629, 10, -4 },
              { 0, 10, 0 },
              { 65657, 10, -4 },
              { 92623, 10, -4 },
              { 89287, 10, -4 }
            },
            y {
              { 1975, 10, -3 },
              { 65289, 10, -4 },
              { 6702, 10, -4 },
              { 2475, 10, -3 },
              { 9749, 10, -4 },
              { 32302, 10, -4 },
              { 1975, 10, -3 },
              { 2841, 10, -3 },
              { 1475, 10, -3 },
              { 9749, 10, -4 },
              { 32582, 10, -4 },
              { 36154, 10, -4 },
              { 23262, 10, -4 },
              { 1975, 10, -3 },
              { 9749, 10, -4 },
              { 22797, 10, -4 },
              { 1475, 10, -3 },
              { 4749, 10, -4 },
              { 22797, 10, -4 },
              { 6702, 10, -4 },
              { 1969, 10, -3 },
              { 26369, 10, -4 },
              { 3926, 10, -3 },
              { 28202, 10, -4 },
              { 1297, 10, -4 },
              { 23759, 10, -4 },
              { 9226, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 36917, 10, -4 },
              { 809, 10, -4 },
              { 1438, 10, -3 },
              { 45327, 10, -4 },
              { 27403, 10, -4 },
              { 17195, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                12,
                14,
                15,
                16,
                17,
                19,
                21
              },
              aid2 {
                19,
                20,
                20,
                21,
                19,
                23,
                22,
                23,
                24,
                25,
                6,
                9,
                21,
                22
              }
            }
          }
        }
      }
    },
    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 { 498, 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 10
      },
      {
        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 3
      },
      {
        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 '00000371C073B8220000000000000000000000000001624000002C48
0000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H12N5O6P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6
(16)7-4(20-10)1-19-22(17,18)21-7;/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13);/
t4-,6-,7-,10-;/m1./s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QJOMQLIYJMMGDA-MCDZGGTQSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "352.04228940"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H12N5NaO6P"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "352.20"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O.[Na]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=
O)(O1)O.[Na]"
      },
      {
        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 { 155, 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 "352.04228940"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}