PC-Compounds ::= {
  {
    id {
      id cid 14410
    },
    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
      },
      element {
        br,
        br,
        br,
        br,
        br,
        br,
        br,
        br,
        br,
        br,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      aid2 {
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        12,
        13,
        14,
        16,
        15,
        17,
        20,
        21,
        18,
        19,
        22,
        23,
        22,
        23
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 57017, 10, -4 },
              { 54641, 10, -4 },
              { 24465, 10, -4 },
              { 2, 10, 0 },
              { 31305, 10, -4 },
              { 2, 10, 0 },
              { 63857, 10, -4 },
              { 54641, 10, -4 },
              { 51001, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 40741, 10, -4 },
              { 3732, 10, -3 },
              { 50589, 10, -4 },
              { 45981, 10, -4 },
              { 34313, 10, -4 },
              { 2866, 10, -3 },
              { 37733, 10, -4 },
              { 2866, 10, -3 },
              { 54009, 10, -4 },
              { 45981, 10, -4 },
              { 47581, 10, -4 },
              { 3732, 10, -3 }
            },
            y {
              { 4679, 10, -4 },
              { -8794, 10, -4 },
              { 16527, 10, -4 },
              { -8794, 10, -4 },
              { 35321, 10, -4 },
              { -28794, 10, -4 },
              { 23473, 10, -4 },
              { -28794, 10, -4 },
              { 38794, 10, -4 },
              { -38794, 10, -4 },
              { 1206, 10, -4 },
              { 10603, 10, -4 },
              { -8794, 10, -4 },
              { 1234, 10, -3 },
              { -13794, 10, -4 },
              { 18264, 10, -4 },
              { -13794, 10, -4 },
              { 2766, 10, -3 },
              { -23794, 10, -4 },
              { 21736, 10, -4 },
              { -23794, 10, -4 },
              { 29397, 10, -4 },
              { -28794, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                14,
                16,
                15,
                17,
                20,
                21,
                18,
                19,
                22,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 345, 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 1
      },
      {
        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 '0000037100702000001C000000000000000000000000000000003060
00000000000000014000000A0040000001A8040090000006800004008000004000000208002020
040088000408A80C262284301A823820A4C01108AA178040000000100400802004010020080100
400802000000000000'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 "1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene"
      },
      {
        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 "1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene"
      },
      {
        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 "1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene"
      },
      {
        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 "1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene"
      },
      {
        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 "1,2,3,4,5-pentakis(bromanyl)-6-[2,3,4,5,6-pentakis(bromany
l)phenoxy]benzene"
      },
      {
        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 "1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(2
1)5(17)2(14)6(18)10(12)22"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WHHGLZMJPXIBIX-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 { 104, 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 "959.16804"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12Br10O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "959.2"
      },
      {
        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(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br
)Br"
      },
      {
        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(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br
)Br"
      },
      {
        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 "949.1783"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}