PC-Compounds ::= {
  {
    id {
      id cid 582056
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        b
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30
      },
      aid2 {
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        19,
        22,
        34,
        20,
        23,
        34,
        21,
        24,
        34,
        28,
        29,
        30,
        25,
        26,
        27,
        31,
        32,
        33,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        double
      }
    },
    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
        },
        conformers {
          {
            x {
              { 40664, 10, -4 },
              { 76382, 10, -4 },
              { 3287, 10, -3 },
              { 77832, 10, -4 },
              { 58512, 10, -4 },
              { 54114, 10, -4 },
              { 76645, 10, -4 },
              { 69436, 10, -4 },
              { 35321, 10, -4 },
              { 42004, 10, -4 },
              { 91702, 10, -4 },
              { 23473, 10, -4 },
              { 59324, 10, -4 },
              { 8823, 10, -3 },
              { 2, 10, 0 },
              { 59324, 10, -4 },
              { 65248, 10, -4 },
              { 48191, 10, -4 },
              { 50664, 10, -4 },
              { 74645, 10, -4 },
              { 4053, 10, -3 },
              { 67984, 10, -4 },
              { 63512, 10, -4 },
              { 46454, 10, -4 },
              { 67984, 10, -4 },
              { 71172, 10, -4 },
              { 37057, 10, -4 },
              { 50664, 10, -4 },
              { 82305, 10, -4 },
              { 31133, 10, -4 },
              { 59324, 10, -4 },
              { 80569, 10, -4 },
              { 29397, 10, -4 },
              { 57588, 10, -4 }
            },
            y {
              { -112, 10, -2 },
              { -3192, 10, -4 },
              { -5787, 10, -4 },
              { -9464, 10, -4 },
              { 28584, 10, -4 },
              { 23344, 10, -4 },
              { -262, 10, -2 },
              { 362, 10, -2 },
              { 30185, 10, -4 },
              { -262, 10, -2 },
              { 9663, 10, -4 },
              { -2366, 10, -4 },
              { -362, 10, -2 },
              { 2936, 10, -3 },
              { 17329, 10, -4 },
              { -62, 10, -2 },
              { 10076, 10, -4 },
              { 7068, 10, -4 },
              { -112, 10, -2 },
              { 6656, 10, -4 },
              { 64, 10, -3 },
              { -112, 10, -2 },
              { 19924, 10, -4 },
              { 16916, 10, -4 },
              { -212, 10, -2 },
              { 26352, 10, -4 },
              { 20337, 10, -4 },
              { -212, 10, -2 },
              { 13084, 10, -4 },
              { 4061, 10, -4 },
              { -262, 10, -2 },
              { 22932, 10, -4 },
              { 13909, 10, -4 },
              { 3648, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                16,
                16,
                17,
                17,
                18,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                28,
                29,
                30
              },
              aid2 {
                19,
                22,
                20,
                23,
                21,
                24,
                28,
                29,
                30,
                25,
                26,
                27,
                31,
                32,
                33,
                31,
                32,
                33
              }
            }
          }
        }
      }
    },
    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 { 566, 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 15
      },
      {
        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 '00000371027801C00000000000000000000000000000000000003060
C00000000000000150002009000000000008000010080000800000008000004000000200002000
000088000000880820228010108020002080000888070000000000000000000000000000000000
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 "tris(2,3,4,5,6-pentafluorophenyl)borane"
      },
      {
        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 "tris(2,3,4,5,6-pentafluorophenyl)borane"
      },
      {
        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 "tris(2,3,4,5,6-pentafluorophenyl)borane"
      },
      {
        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 "tris(2,3,4,5,6-pentafluorophenyl)borane"
      },
      {
        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 "tris[2,3,4,5,6-pentakis(fluoranyl)phenyl]borane"
      },
      {
        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 "tris(2,3,4,5,6-pentafluorophenyl)borane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18BF15/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(2
2)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OBAJXDYVZBHCGT-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 "511.9853526"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18BF15"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "512.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "B(C1=C(C(=C(C(=C1F)F)F)F)F)(C2=C(C(=C(C(=C2F)F)F)F)F)C3=C(
C(=C(C(=C3F)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 "B(C1=C(C(=C(C(=C1F)F)F)F)F)(C2=C(C(=C(C(=C2F)F)F)F)F)C3=C(
C(=C(C(=C3F)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 { 0, 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 "511.9853526"
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}