PC-Compounds ::= {
  {
    id {
      id cid 78976
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        23,
        24
      },
      aid2 {
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        22,
        22,
        24,
        24,
        25,
        25,
        25,
        18,
        22,
        19,
        20,
        21,
        23,
        22,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 1,
        top 17,
        bottom 19,
        below 20,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 31723, 10, -4 },
              { 2, 10, 0 },
              { 23633, 10, -4 },
              { 51569, 10, -4 },
              { 35388, 10, -4 },
              { 32601, 10, -4 },
              { 2309, 10, -3 },
              { 57447, 10, -4 },
              { 41266, 10, -4 },
              { 52111, 10, -4 },
              { 42601, 10, -4 },
              { 47144, 10, -4 },
              { 63324, 10, -4 },
              { 6699, 10, -3 },
              { 53022, 10, -4 },
              { 69202, 10, -4 },
              { 45691, 10, -4 },
              { 37601, 10, -4 },
              { 29511, 10, -4 },
              { 43479, 10, -4 },
              { 32601, 10, -4 },
              { 42601, 10, -4 },
              { 49356, 10, -4 },
              { 55234, 10, -4 },
              { 61112, 10, -4 }
            },
            y {
              { 559, 10, -4 },
              { -16499, 10, -4 },
              { -5319, 10, -4 },
              { -5319, 10, -4 },
              { 6437, 10, -4 },
              { -3292, 10, -3 },
              { -2601, 10, -3 },
              { 2771, 10, -4 },
              { 14527, 10, -4 },
              { -2601, 10, -3 },
              { -3292, 10, -3 },
              { 22617, 10, -4 },
              { 10861, 10, -4 },
              { 3292, 10, -3 },
              { 30707, 10, -4 },
              { 18952, 10, -4 },
              { -13409, 10, -4 },
              { -7531, 10, -4 },
              { -13409, 10, -4 },
              { 559, 10, -4 },
              { -2292, 10, -3 },
              { -2292, 10, -3 },
              { 8649, 10, -4 },
              { 16739, 10, -4 },
              { 2483, 10, -3 }
            },
            style {
              annotation {
                wavy
              },
              aid1 {
                18
              },
              aid2 {
                1
              }
            }
          }
        }
      }
    },
    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 { 545, 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 17
      },
      {
        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 3
      },
      {
        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 '00000371007021C00000000000000000000000000001200000000000
00000000000000000000000B000000000008040080100000000004000000000000000000000000
0000000000000000000200000002000004000000000180C0A00000000000000000000000000000
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 "2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorob
utyl)tetrahydrofuran"
      },
      {
        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 "2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorob
utyl)oxolane"
      },
      {
        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 "2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorob
utyl)oxolane"
      },
      {
        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 "2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorob
utyl)oxolane"
      },
      {
        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 "2,2,3,3,4,4,5-heptakis(fluoranyl)-5-[1,1,2,2,3,3,4,4,4-non
akis(fluoranyl)butyl]oxolane"
      },
      {
        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 "2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorob
utyl)tetrahydrofuran"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(
13,14)5(17,18)8(23,24)25-6"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FYJQJMIEZVMYSD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 54, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "415.9693652"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8F16O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "416.06"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1(C(C(OC1(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1(C(C(OC1(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F"
      },
      {
        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 { 92, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "415.9693652"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}