PC-Compounds ::= {
  {
    id {
      id cid 5342812
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22
      },
      aid2 {
        12,
        13,
        16,
        34,
        23,
        24,
        25,
        10,
        10,
        23,
        25,
        32,
        24,
        25,
        33,
        20,
        12,
        15,
        16,
        14,
        17,
        18,
        17,
        26,
        20,
        27,
        21,
        28,
        19,
        29,
        23,
        24,
        22,
        22,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 54434, 10, -4 },
              { 65659, 10, -4 },
              { 62524, 10, -4 },
              { 79844, 10, -4 },
              { 97165, 10, -4 },
              { 2, 10, 0 },
              { 2181, 10, -3 },
              { 79844, 10, -4 },
              { 88505, 10, -4 },
              { 25878, 10, -4 },
              { 51646, 10, -4 },
              { 57524, 10, -4 },
              { 62524, 10, -4 },
              { 67524, 10, -4 },
              { 41701, 10, -4 },
              { 55714, 10, -4 },
              { 70614, 10, -4 },
              { 62524, 10, -4 },
              { 71184, 10, -4 },
              { 35823, 10, -4 },
              { 49836, 10, -4 },
              { 3989, 10, -3 },
              { 71184, 10, -4 },
              { 79844, 10, -4 },
              { 88505, 10, -4 },
              { 71168, 10, -4 },
              { 39179, 10, -4 },
              { 76511, 10, -4 },
              { 57155, 10, -4 },
              { 52357, 10, -4 },
              { 36246, 10, -4 },
              { 79844, 10, -4 },
              { 93874, 10, -4 },
              { 6818, 10, -3 }
            },
            y {
              { 3626, 10, -4 },
              { 31407, 10, -4 },
              { -32252, 10, -4 },
              { -2252, 10, -4 },
              { -32252, 10, -4 },
              { 35316, 10, -4 },
              { 18091, 10, -4 },
              { -32252, 10, -4 },
              { -17252, 10, -4 },
              { 27226, 10, -4 },
              { 21226, 10, -4 },
              { 13136, 10, -4 },
              { -2252, 10, -4 },
              { 13136, 10, -4 },
              { 20181, 10, -4 },
              { 30362, 10, -4 },
              { 3626, 10, -4 },
              { -12252, 10, -4 },
              { -17252, 10, -4 },
              { 28271, 10, -4 },
              { 38452, 10, -4 },
              { 37407, 10, -4 },
              { -27252, 10, -4 },
              { -12252, 10, -4 },
              { -27252, 10, -4 },
              { 18152, 10, -4 },
              { 14517, 10, -4 },
              { 171, 10, -3 },
              { -15352, 10, -4 },
              { 44116, 10, -4 },
              { 42423, 10, -4 },
              { -38452, 10, -4 },
              { -14152, 10, -4 },
              { 37071, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                20,
                21
              },
              aid2 {
                12,
                13,
                15,
                16,
                14,
                17,
                17,
                20,
                21,
                22,
                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 { 62, 10, 1 }
      },
      {
        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 7
      },
      {
        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 2
      },
      {
        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 '00000371C07338000000000000000000000000000001200000003C40
0000000000000001C000001E00140800000C0C81980031C682D046408902A55253008208002422
00288801066CCA8C273E8EF59B867960EDE53308F987BCC8F08E00400040000800000080008000
100000000000000000'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-[[5-(2-hydroxy-5-nitro-phenyl)-2-furyl]methylene]hexahyd
ropyrimidine-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 "2021.10.14"
        },
        value sval "5-[[5-(2-hydroxy-5-nitrophenyl)-2-furanyl]methylidene]-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 "2021.10.14"
        },
        value sval "5-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-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 "2021.10.14"
        },
        value sval "5-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-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 "2021.10.14"
        },
        value sval "5-[[5-(5-nitro-2-oxidanyl-phenyl)furan-2-yl]methylidene]-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 "2021.10.14"
        },
        value sval "5-[[5-(2-hydroxy-5-nitro-phenyl)-2-furyl]methylene]barbitu
ric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H9N3O7/c19-11-3-1-7(18(23)24)5-9(11)12-4-2-8(2
5-12)6-10-13(20)16-15(22)17-14(10)21/h1-6,19H,(H2,16,17,20,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JQOYDFAGRLEALB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 12, 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 "343.04404963"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H9N3O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "343.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=C(C=C1[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=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=CC(=C(C=C1[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)NC(=O)NC3=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 { 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 "343.04404963"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}