PC-Compounds ::= {
  {
    id {
      id cid 50937204
    },
    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 {
        ir,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value 1
        },
        {
          aid 23,
          value -1
        },
        {
          aid 24,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        13,
        23,
        24,
        6,
        9,
        17,
        8,
        9,
        11,
        10,
        12,
        13,
        14,
        25,
        15,
        26,
        16,
        27,
        14,
        28,
        16,
        29,
        30,
        18,
        19,
        20,
        31,
        21,
        32,
        22,
        33,
        22,
        34,
        35
      },
      order {
        single,
        triple,
        triple,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 92209, 10, -4 },
              { 5369, 10, -4 },
              { 74889, 10, -4 },
              { 10953, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 4029, 10, -3 },
              { 4029, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 4935, 10, -3 },
              { 4935, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 83549, 10, -4 },
              { 100869, 10, -4 },
              { 2269, 10, -3 },
              { 40218, 10, -4 },
              { 40218, 10, -4 },
              { 866, 10, -3 },
              { 54708, 10, -4 },
              { 54708, 10, -4 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 1403, 10, -3 }
            },
            y {
              { 33873, 10, -4 },
              { 512, 10, -2 },
              { 43873, 10, -4 },
              { 43873, 10, -4 },
              { 412, 10, -2 },
              { 362, 10, -2 },
              { 562, 10, -2 },
              { 662, 10, -2 },
              { 512, 10, -2 },
              { 712, 10, -2 },
              { 50853, 10, -4 },
              { 71547, 10, -4 },
              { 562, 10, -2 },
              { 662, 10, -2 },
              { 55992, 10, -4 },
              { 66408, 10, -4 },
              { 262, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 38873, 10, -4 },
              { 38873, 10, -4 },
              { 774, 10, -2 },
              { 44654, 10, -4 },
              { 77746, 10, -4 },
              { 693, 10, -2 },
              { 52871, 10, -4 },
              { 69529, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                7,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                15,
                17,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                8,
                9,
                11,
                10,
                12,
                13,
                14,
                15,
                16,
                14,
                16,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge -1,
    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 { 322, 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 5
      },
      {
        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 0
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07B30000000000000000008000000000000000000003060
C0000000000000C15400001E00080000000C0C81980030C6C00000008202244240008200002022
00088800076C880A262280919380300064C01108C80790C0B00EA0000140001210004000028000
242000000000000000'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 "carbon monoxide;iridium;1-phenylazonaphthalen-2-olate"
      },
      {
        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 "carbon monoxide;iridium;1-phenyldiazenyl-2-naphthalenolate"
      },
      {
        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 "carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate"
      },
      {
        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 "carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate"
      },
      {
        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 "carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate"
      },
      {
        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 "carbon monoxide;iridium;1-phenylazonaphthalen-2-olate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H12N2O.2CO.Ir/c19-15-11-10-12-6-4-5-9-14(12)16
(15)18-17-13-7-2-1-3-8-13;2*1-2;/h1-11,19H;;;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SSNRRGDULXKBGF-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "496.03989"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H11IrN2O3-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "495.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "[C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[
O-].[Ir]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "[C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[
O-].[Ir]"
      },
      {
        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 { 498, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "496.03989"
      }
    },
    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 4,
      tautomers -1
    }
  }
}