PC-Compounds ::= {
  {
    id {
      id cid 83832
    },
    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,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        12,
        13,
        14,
        15,
        16,
        17,
        21,
        21,
        21,
        30,
        31,
        13,
        14,
        32,
        15,
        33,
        16,
        34,
        17,
        35,
        17,
        36,
        37,
        19,
        20,
        21,
        38,
        22,
        24,
        23,
        25,
        26,
        39,
        27,
        40,
        28,
        41,
        29,
        42,
        30,
        43,
        31,
        44,
        30,
        45,
        31,
        46
      },
      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,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 43301, 10, -4 },
              { 25981, 10, -4 },
              { 43301, 10, -4 },
              { 866, 10, -3 },
              { 25981, 10, -4 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 0, 10, 0 },
              { 366, 10, -3 },
              { 51962, 10, -4 },
              { 1732, 10, -3 },
              { 34641, 10, -4 },
              { 25981, 10, -4 },
              { 34641, 10, -4 },
              { 1732, 10, -3 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 1732, 10, -3 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 866, 10, -3 },
              { 34641, 10, -4 },
              { 25981, 10, -4 },
              { 25981, 10, -4 },
              { 866, 10, -3 },
              { 43301, 10, -4 },
              { 25981, 10, -4 },
              { 34641, 10, -4 },
              { 866, 10, -3 },
              { 43301, 10, -4 },
              { 1732, 10, -3 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 4001, 10, -3 },
              { 11951, 10, -4 },
              { 3135, 10, -3 },
              { 1732, 10, -3 },
              { 1732, 10, -3 },
              { 34641, 10, -4 },
              { 3135, 10, -3 },
              { 20611, 10, -4 },
              { 3291, 10, -4 },
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 34641, 10, -4 },
              { 3291, 10, -4 }
            },
            y {
              { 1162, 10, -2 },
              { 1262, 10, -2 },
              { 962, 10, -2 },
              { 1162, 10, -2 },
              { 862, 10, -2 },
              { 962, 10, -2 },
              { 5366, 10, -3 },
              { 5, 10, 0 },
              { 3634, 10, -3 },
              { 6, 10, 0 },
              { 0, 10, 0 },
              { 1112, 10, -2 },
              { 1162, 10, -2 },
              { 1012, 10, -2 },
              { 1112, 10, -2 },
              { 962, 10, -2 },
              { 1012, 10, -2 },
              { 4, 10, 0 },
              { 45, 10, -1 },
              { 3, 10, 0 },
              { 45, 10, -1 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { 55, 10, -1 },
              { 25, 10, -1 },
              { 45, 10, -1 },
              { 15, 10, -1 },
              { 6, 10, 0 },
              { 15, 10, -1 },
              { 55, 10, -1 },
              { 1, 10, 0 },
              { 1081, 10, -2 },
              { 1193, 10, -2 },
              { 1043, 10, -2 },
              { 1081, 10, -2 },
              { 931, 10, -2 },
              { 95, 10, -1 },
              { 462, 10, -2 },
              { 338, 10, -2 },
              { 281, 10, -2 },
              { 581, 10, -2 },
              { 281, 10, -2 },
              { 419, 10, -2 },
              { 119, 10, -2 },
              { 662, 10, -2 },
              { 119, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                19,
                19,
                20,
                20,
                22,
                23,
                24,
                25,
                26,
                27,
                28,
                29
              },
              aid2 {
                22,
                24,
                23,
                25,
                26,
                27,
                28,
                29,
                30,
                31,
                30,
                31
              }
            }
          }
        }
      }
    },
    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 { 354, 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 0
      },
      {
        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 '00000371C07800000780000000000000000000000000000000003060
C0000000000000014000001802000000000D038018E03000800000008002204200000200002005
000888400002880820228113108020002080000888070080C00E84000000000000000800200001
000008000000000000'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-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzen
e;1,2,3,4,5,6-hexachlorocyclohexane"
      },
      {
        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-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzen
e;1,2,3,4,5,6-hexachlorocyclohexane"
      },
      {
        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-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzen
e;1,2,3,4,5,6-hexachlorocyclohexane"
      },
      {
        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-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzen
e;1,2,3,4,5,6-hexachlorocyclohexane"
      },
      {
        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-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)eth
yl]benzene;1,2,3,4,5,6-hexakis(chloranyl)cyclohexane"
      },
      {
        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-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzen
e;1,2,3,4,5,6-hexachlorocyclohexane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H9Cl5.C6H6Cl6/c15-11-5-1-9(2-6-11)13(14(17,18)
19)10-3-7-12(16)8-4-10;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-8,13H;1-6H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XKZIPBUOAOACMO-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 "643.768855"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H15Cl11"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "645.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl.C1(C(C(C(C(C1
Cl)Cl)Cl)Cl)Cl)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl.C1(C(C(C(C(C1
Cl)Cl)Cl)Cl)Cl)Cl"
      },
      {
        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 "639.774755"
      }
    },
    count {
      heavy-atom 31,
      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 2,
      tautomers 1
    }
  }
}