PC-Compounds ::= {
  {
    id {
      id cid 53236916
    },
    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
      },
      element {
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 12,
          value 1
        },
        {
          aid 13,
          value 1
        },
        {
          aid 14,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        21,
        21,
        22,
        22
      },
      aid2 {
        19,
        20,
        24,
        12,
        13,
        12,
        13,
        14,
        14,
        19,
        24,
        28,
        20,
        24,
        29,
        17,
        18,
        23,
        16,
        19,
        20,
        25,
        17,
        18,
        21,
        22,
        23,
        26,
        23,
        27
      },
      order {
        double,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 59585, 10, -4 },
              { 22679, 10, -4 },
              { 36715, 10, -4 },
              { 67321, 10, -4 },
              { 2, 10, 0 },
              { 67321, 10, -4 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 52321, 10, -4 },
              { 47848, 10, -4 },
              { 30791, 10, -4 },
              { 62321, 10, -4 },
              { 25, 10, -1 },
              { 43661, 10, -4 },
              { 41924, 10, -4 },
              { 43661, 10, -4 },
              { 52321, 10, -4 },
              { 35, 10, -1 },
              { 49585, 10, -4 },
              { 32527, 10, -4 },
              { 52321, 10, -4 },
              { 35, 10, -1 },
              { 43661, 10, -4 },
              { 38451, 10, -4 },
              { 37175, 10, -4 },
              { 5769, 10, -3 },
              { 29631, 10, -4 },
              { 52598, 10, -4 },
              { 24965, 10, -4 }
            },
            y {
              { 1408, 10, -3 },
              { 9336, 10, -4 },
              { 37196, 10, -4 },
              { -15856, 10, -4 },
              { -15856, 10, -4 },
              { 1464, 10, -4 },
              { 1464, 10, -4 },
              { -37196, 10, -4 },
              { -37196, 10, -4 },
              { 23928, 10, -4 },
              { 2092, 10, -3 },
              { -7196, 10, -4 },
              { -7196, 10, -4 },
              { -32196, 10, -4 },
              { 7652, 10, -4 },
              { -2196, 10, -4 },
              { -7196, 10, -4 },
              { -7196, 10, -4 },
              { 1408, 10, -3 },
              { 11072, 10, -4 },
              { -17196, 10, -4 },
              { -17196, 10, -4 },
              { -22196, 10, -4 },
              { 27348, 10, -4 },
              { 3667, 10, -4 },
              { -20296, 10, -4 },
              { -20296, 10, -4 },
              { 27913, 10, -4 },
              { 23041, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                16,
                16,
                17,
                18,
                21,
                22
              },
              aid2 {
                17,
                18,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 588, 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 9
      },
      {
        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 2
      },
      {
        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 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 "2021.05.07"
        },
        value binary '000003718073BC000000000000000000000000000000000000003C40
00000000000000010000001E00140000000D0881980031C082D040008902255253008200002002
0020880100648A88203A88D5D184200068952208C8071C88C08E88000000040200001000000008
040000000000000000'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-(2,4,6-trinitrophenyl)hexahydropyrimidine-2,4,6-trione"
      },
      {
        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-(2,4,6-trinitrophenyl)-1,3-diazinane-2,4,6-trione"
      },
      {
        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-(2,4,6-trinitrophenyl)-1,3-diazinane-2,4,6-trione"
      },
      {
        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-(2,4,6-trinitrophenyl)-1,3-diazinane-2,4,6-trione"
      },
      {
        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-(2,4,6-trinitrophenyl)-1,3-diazinane-2,4,6-trione"
      },
      {
        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-picrylbarbituric 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/C10H5N5O9/c16-8-7(9(17)12-10(18)11-8)6-4(14(21)22
)1-3(13(19)20)2-5(6)15(23)24/h1-2,7H,(H2,11,12,16,17,18)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IDFHUSHMQBROCL-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 { 0, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "339.00872675"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C10H5N5O9"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "339.17"
      },
      {
        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(C=C(C(=C1[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]
)[N+](=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(C=C(C(=C1[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]
)[N+](=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 { 213, 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 "339.00872675"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}