PC-Compounds ::= {
  {
    id {
      id cid 180504
    },
    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 {
        ce,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 4
        },
        {
          aid 2,
          value -1
        },
        {
          aid 3,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 9,
          value -1
        },
        {
          aid 10,
          value -1
        },
        {
          aid 11,
          value -1
        },
        {
          aid 12,
          value -1
        },
        {
          aid 13,
          value -1
        },
        {
          aid 20,
          value 1
        },
        {
          aid 21,
          value 1
        },
        {
          aid 22,
          value 1
        },
        {
          aid 23,
          value 1
        },
        {
          aid 24,
          value 1
        },
        {
          aid 25,
          value 1
        },
        {
          aid 26,
          value 1
        },
        {
          aid 27,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        20,
        20,
        20,
        21,
        21,
        21,
        21
      },
      aid2 {
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 866, 10, -3 },
              { 0, 10, 0 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 68301, 10, -4 },
              { 68301, 10, -4 },
              { 58301, 10, -4 },
              { 58301, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 1732, 10, -3 },
              { 71962, 10, -4 },
              { 53301, 10, -4 },
              { 73301, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 114651, 10, -4 },
              { 866, 10, -3 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 68671, 10, -4 },
              { 57932, 10, -4 },
              { 60201, 10, -4 },
              { 66401, 10, -4 },
              { 120021, 10, -4 },
              { 109282, 10, -4 },
              { 111551, 10, -4 },
              { 117751, 10, -4 }
            },
            y {
              { 25981, 10, -4 },
              { 5135, 10, -3 },
              { 6635, 10, -3 },
              { 71962, 10, -4 },
              { 86962, 10, -4 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 34641, 10, -4 },
              { 51962, 10, -4 },
              { 30981, 10, -4 },
              { 30981, 10, -4 },
              { 20981, 10, -4 },
              { 20981, 10, -4 },
              { 6635, 10, -3 },
              { 86962, 10, -4 },
              { 866, 10, -3 },
              { 43301, 10, -4 },
              { 15981, 10, -4 },
              { 35981, 10, -4 },
              { 112331, 10, -4 },
              { 5885, 10, -3 },
              { 6135, 10, -3 },
              { 81962, 10, -4 },
              { 866, 10, -3 },
              { 43301, 10, -4 },
              { 25981, 10, -4 },
              { 25981, 10, -4 },
              { 115431, 10, -4 },
              { 109231, 10, -4 },
              { 1177, 10, -2 },
              { 106962, 10, -4 },
              { 6195, 10, -3 },
              { 5575, 10, -3 },
              { 6422, 10, -3 },
              { 53481, 10, -4 }
            }
          }
        }
      }
    },
    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 { 188, 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 18
      },
      {
        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 2
      },
      {
        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 0
      },
      {
        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 '00000371C003FE000000000000000000080000000000000000000000
000000000000000000000000001400000000000000000000000040000100000001000000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
000000000000000000'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 "diammonium;cerium(4+);hexanitrate"
      },
      {
        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 "diammonium;cerium(4+);hexanitrate"
      },
      {
        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 "diazanium;cerium(4+);hexanitrate"
      },
      {
        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 "diazanium;cerium(4+);hexanitrate"
      },
      {
        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 "diazanium;cerium(4+);hexanitrate"
      },
      {
        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 "diammonium;cerium(4+);hexanitrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/Ce.6NO3.2H3N/c;6*2-1(3)4;;/h;;;;;;;2*1H3/q+4;6*-1
;;/p+2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XMPZTFVPEKAKFH-UHFFFAOYSA-P"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "547.90110"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "CeH8N8O18"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "548.22"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[NH4+].[NH4+].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=
O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ce+4]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[NH4+].[NH4+].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=
O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ce+4]"
      },
      {
        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 { 379, 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 "547.90110"
      }
    },
    count {
      heavy-atom 27,
      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 9,
      tautomers -1
    }
  }
}