PC-Compounds ::= {
  {
    id {
      id cid 57371487
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        ba,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 8,
          value -1
        },
        {
          aid 9,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        12,
        13,
        14
      },
      aid2 {
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        15,
        16,
        17,
        18,
        15,
        16
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 34641, 10, -4 },
              { 0, 10, 0 },
              { 366, 10, -3 },
              { 1366, 10, -3 },
              { 69282, 10, -4 },
              { 65622, 10, -4 },
              { 55622, 10, -4 },
              { 25981, 10, -4 },
              { 43301, 10, -4 },
              { 1732, 10, -3 },
              { 51962, 10, -4 },
              { 34641, 10, -4 },
              { 866, 10, -3 },
              { 60622, 10, -4 },
              { 1732, 10, -3 },
              { 51962, 10, -4 },
              { 4001, 10, -3 },
              { 29272, 10, -4 }
            },
            y {
              { 1366, 10, -3 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 2366, 10, -3 },
              { 2366, 10, -3 },
              { 4366, 10, -3 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 1366, 10, -3 },
              { 4676, 10, -3 },
              { 4676, 10, -3 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 779, 10, -1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 11
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371006039C00000000000000400000000000000000000000000
00000000000000000000000B000008000000000080100008000000000800009008000000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "barium(2+);2,2,2-trifluoroacetate;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "barium(2+);2,2,2-trifluoroacetate;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "barium(2+);2,2,2-trifluoroacetate;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "barium(2+);2,2,2-trifluoroacetate;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "barium(2+);2,2,2-tris(fluoranyl)ethanoate;hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "barium(2+);2,2,2-trifluoroacetate;hydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/2C2HF3O2.Ba.H2O/c2*3-2(4,5)1(6)7;;/h2*(H,6,7);;1H
2/q;;+2;/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "LBXJTVTUBQITFJ-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "381.885889"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C4H2BaF6O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "381.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].O.[Ba+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].O.[Ba+2]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 813, 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 "381.885889"
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}