PC-Compounds ::= {
  {
    id {
      id cid 66552816
    },
    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
      },
      element {
        fe,
        s,
        s,
        s,
        s,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 26,
          value -1
        },
        {
          aid 27,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      aid2 {
        18,
        19,
        26,
        28,
        20,
        21,
        26,
        29,
        22,
        23,
        27,
        30,
        24,
        25,
        27,
        31,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      order {
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 52964, 10, -4 },
              { 55972, 10, -4 },
              { 39696, 10, -4 },
              { 61625, 10, -4 },
              { 44304, 10, -4 },
              { 68828, 10, -4 },
              { 7006, 10, -3 },
              { 5474, 10, -3 },
              { 2, 10, 0 },
              { 31584, 10, -4 },
              { 28112, 10, -4 },
              { 78945, 10, -4 },
              { 75285, 10, -4 },
              { 65285, 10, -4 },
              { 26984, 10, -4 },
              { 40644, 10, -4 },
              { 30644, 10, -4 },
              { 48312, 10, -4 },
              { 63633, 10, -4 },
              { 41432, 10, -4 },
              { 3796, 10, -3 },
              { 66625, 10, -4 },
              { 56625, 10, -4 },
              { 39304, 10, -4 },
              { 49304, 10, -4 },
              { 49544, 10, -4 },
              { 52964, 10, -4 },
              { 62401, 10, -4 },
              { 29848, 10, -4 },
              { 70285, 10, -4 },
              { 35644, 10, -4 }
            },
            y {
              { 1859, 10, -4 },
              { -15198, 10, -4 },
              { -9274, 10, -4 },
              { 16859, 10, -4 },
              { 16859, 10, -4 },
              { -30519, 10, -4 },
              { -16431, 10, -4 },
              { -29287, 10, -4 },
              { -12748, 10, -4 },
              { -20859, 10, -4 },
              { -1163, 10, -4 },
              { 26859, 10, -4 },
              { 13199, 10, -4 },
              { 30519, 10, -4 },
              { 26859, 10, -4 },
              { 30519, 10, -4 },
              { 13199, 10, -4 },
              { -21626, 10, -4 },
              { -8771, 10, -4 },
              { -19122, 10, -4 },
              { 574, 10, -4 },
              { 8199, 10, -4 },
              { 25519, 10, -4 },
              { 8199, 10, -4 },
              { 25519, 10, -4 },
              { -7538, 10, -4 },
              { 11859, 10, -4 },
              { -22859, 10, -4 },
              { -11011, 10, -4 },
              { 21859, 10, -4 },
              { 21859, 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 { 374, 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 22
      },
      {
        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 4
      },
      {
        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 '0000037100633DC07000002000000000000000000000000000000000
000000000000000000000001040040000000000000100000000000020000000000700000000000
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 "ferrous;bis(trifluoromethylsulfonyl)azanide"
      },
      {
        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 "bis(trifluoromethylsulfonyl)azanide;iron(2+)"
      },
      {
        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 "bis(trifluoromethylsulfonyl)azanide;iron(2+)"
      },
      {
        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 "bis(trifluoromethylsulfonyl)azanide;iron(2+)"
      },
      {
        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 "bis(trifluoromethylsulfonyl)azanide;iron(2+)"
      },
      {
        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 "ferrous;ditriflylazanide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/2C2F6NO4S2.Fe/c2*3-1(4,5)14(10,11)9-15(12,13)2(6,
7)8;/q2*-1;+2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JISSWLOCEQIEFT-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 "615.769523"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C4F12FeN2O8S4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "616.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=
O)[N-]S(=O)(=O)C(F)(F)F.[Fe+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=
O)[N-]S(=O)(=O)C(F)(F)F.[Fe+2]"
      },
      {
        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 { 172, 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 "615.769523"
      }
    },
    count {
      heavy-atom 31,
      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 3,
      tautomers -1
    }
  }
}