PC-Compounds ::= {
  {
    id {
      id cid 2724251
    },
    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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      element {
        fe,
        fe,
        fe,
        fe,
        fe,
        fe,
        fe,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 2,
          value 2
        },
        {
          aid 3,
          value 2
        },
        {
          aid 4,
          value 3
        },
        {
          aid 5,
          value 3
        },
        {
          aid 6,
          value 3
        },
        {
          aid 7,
          value 3
        },
        {
          aid 26,
          value -1
        },
        {
          aid 27,
          value -1
        },
        {
          aid 28,
          value -1
        },
        {
          aid 29,
          value -1
        },
        {
          aid 30,
          value -1
        },
        {
          aid 31,
          value -1
        },
        {
          aid 32,
          value -1
        },
        {
          aid 33,
          value -1
        },
        {
          aid 34,
          value -1
        },
        {
          aid 35,
          value -1
        },
        {
          aid 36,
          value -1
        },
        {
          aid 37,
          value -1
        },
        {
          aid 38,
          value -1
        },
        {
          aid 39,
          value -1
        },
        {
          aid 40,
          value -1
        },
        {
          aid 41,
          value -1
        },
        {
          aid 42,
          value -1
        },
        {
          aid 43,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        3,
        3,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      aid2 {
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple,
        triple
      }
    },
    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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 63301, 10, -4 },
              { 36133, 10, -4 },
              { 53301, 10, -4 },
              { 72698, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 44641, 10, -4 },
              { 71962, 10, -4 },
              { 70226, 10, -4 },
              { 97942, 10, -4 },
              { 70622, 10, -4 },
              { 99867, 10, -4 },
              { 54641, 10, -4 },
              { 75622, 10, -4 },
              { 2, 10, 0 },
              { 106603, 10, -4 },
              { 55894, 10, -4 },
              { 106603, 10, -4 },
              { 79282, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 75622, 10, -4 },
              { 90019, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 97942, 10, -4 },
              { 63301, 10, -4 },
              { 97942, 10, -4 },
              { 84282, 10, -4 }
            },
            y {
              { -116, 10, -3 },
              { 1384, 10, -3 },
              { -116, 10, -3 },
              { -2616, 10, -3 },
              { -7897, 10, -4 },
              { 23839, 10, -4 },
              { 42, 10, -3 },
              { 1384, 10, -3 },
              { 1384, 10, -3 },
              { -1616, 10, -3 },
              { -116, 10, -3 },
              { -1616, 10, -3 },
              { -1116, 10, -3 },
              { -3116, 10, -3 },
              { 18688, 10, -4 },
              { 2384, 10, -3 },
              { 3116, 10, -3 },
              { 12156, 10, -4 },
              { -3116, 10, -3 },
              { -482, 10, -3 },
              { -116, 10, -3 },
              { -1116, 10, -3 },
              { 17122, 10, -4 },
              { 884, 10, -3 },
              { -18481, 10, -4 },
              { 884, 10, -3 },
              { 384, 10, -3 },
              { -616, 10, -3 },
              { 384, 10, -3 },
              { -616, 10, -3 },
              { -1116, 10, -3 },
              { -2116, 10, -3 },
              { 884, 10, -3 },
              { 1884, 10, -3 },
              { 225, 10, -2 },
              { 1042, 10, -3 },
              { -2116, 10, -3 },
              { 384, 10, -3 },
              { 384, 10, -3 },
              { -616, 10, -3 },
              { 2384, 10, -3 },
              { 384, 10, -3 },
              { -9821, 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 { 127, 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 36
      },
      {
        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 0
      },
      {
        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 '00000371007BC0000000002000000000000000000000000000000000
000000000000000000000004000000000000000000000000000000001000000000000000000000
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 "tetraferric;triferrous;octadecacyanide"
      },
      {
        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 "iron(2+);iron(3+);octadecacyanide"
      },
      {
        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 "iron(2+);iron(3+);octadecacyanide"
      },
      {
        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 "iron(2+);iron(3+);octadecacyanide"
      },
      {
        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 "iron(2+);iron(3+);octadecacyanide"
      },
      {
        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 "tetraferric;triferrous;octadecacyanide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q18*-1;3*+2;4*+3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DCYOBGZUOMKFPA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "859.59988"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18Fe7N18"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "859.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C
-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe
+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C
-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe
+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]"
      },
      {
        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 { 428, 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 "859.59988"
      }
    },
    count {
      heavy-atom 43,
      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 25,
      tautomers -1
    }
  }
}