PC-Compounds ::= {
  {
    id {
      id cid 2782408
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        c,
        c,
        c,
        c,
        c,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        16
      },
      aid2 {
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        15,
        15,
        17,
        18,
        16,
        19
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 43057, 10, -4 },
              { 60378, 10, -4 },
              { 50378, 10, -4 },
              { 20737, 10, -4 },
              { 2, 10, 0 },
              { 34397, 10, -4 },
              { 28057, 10, -4 },
              { 24397, 10, -4 },
              { 36477, 10, -4 },
              { 72698, 10, -4 },
              { 69038, 10, -4 },
              { 59038, 10, -4 },
              { 46717, 10, -4 },
              { 38057, 10, -4 },
              { 46717, 10, -4 },
              { 55378, 10, -4 },
              { 29397, 10, -4 },
              { 33057, 10, -4 },
              { 64038, 10, -4 }
            },
            y {
              { -10859, 10, -4 },
              { 6462, 10, -4 },
              { -10859, 10, -4 },
              { -12199, 10, -4 },
              { -3778, 10, -4 },
              { -15859, 10, -4 },
              { 15122, 10, -4 },
              { 1462, 10, -4 },
              { 15859, 10, -4 },
              { -12199, 10, -4 },
              { 1462, 10, -4 },
              { -15859, 10, -4 },
              { 12801, 10, -4 },
              { -2199, 10, -4 },
              { 2801, 10, -4 },
              { -2199, 10, -4 },
              { -7199, 10, -4 },
              { 6462, 10, -4 },
              { -7199, 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 { 342, 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 13
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371006021C00000000000000000000000000000000000000000
00000000000000000000000B00000000000C040080100000000000000800801000000000000000
000000010000000000020000000000000000000000000000000C00000000000000000000000000
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 "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-o
ne"
      },
      {
        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 "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)-3-pentano
ne"
      },
      {
        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 "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-o
ne"
      },
      {
        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 "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-o
ne"
      },
      {
        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 "1,1,1,2,2,4,5,5,5-nonakis(fluoranyl)-4-(trifluoromethyl)pe
ntan-3-one"
      },
      {
        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 "1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-o
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C6F12O/c7-2(4(10,11)12,5(13,14)15)1(19)3(8,9)6(16
,17)18"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RMLFHPWPTXWZNJ-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 { 42, 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 "315.9757526"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C6F12O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "316.04"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(=O)(C(C(F)(F)F)(C(F)(F)F)F)C(C(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 "C(=O)(C(C(F)(F)F)(C(F)(F)F)F)C(C(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 { 171, 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 "315.9757526"
      }
    },
    count {
      heavy-atom 19,
      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 1,
      tautomers -1
    }
  }
}