PC-Compounds ::= {
  {
    id {
      id cid 3598
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      aid2 {
        14,
        15,
        16,
        17,
        18,
        19,
        12,
        26,
        13,
        27,
        10,
        11,
        22,
        23,
        12,
        14,
        13,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        20,
        21,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 6001, 10, -3 },
              { 62386, 10, -4 },
              { 25369, 10, -4 },
              { 36674, 10, -4 },
              { 6001, 10, -3 },
              { 69226, 10, -4 },
              { 25369, 10, -4 },
              { 29834, 10, -4 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 4611, 10, -3 },
              { 3403, 10, -3 },
              { 39682, 10, -4 },
              { 5135, 10, -3 },
              { 55958, 10, -4 },
              { 3403, 10, -3 },
              { 43102, 10, -4 },
              { 5135, 10, -3 },
              { 59378, 10, -4 },
              { 4269, 10, -3 },
              { 5295, 10, -3 },
              { 3818, 10, -3 },
              { 48796, 10, -4 },
              { 4269, 10, -3 },
              { 55071, 10, -4 },
              { 2, 10, 0 },
              { 25849, 10, -4 }
            },
            y {
              { -12057, 10, -4 },
              { 1416, 10, -4 },
              { -32057, 10, -4 },
              { 32057, 10, -4 },
              { -32057, 10, -4 },
              { 20209, 10, -4 },
              { -12057, 10, -4 },
              { 13264, 10, -4 },
              { -2057, 10, -4 },
              { -12057, 10, -4 },
              { 734, 10, -3 },
              { -17057, 10, -4 },
              { 15, 10, -1 },
              { -17057, 10, -4 },
              { 9076, 10, -4 },
              { -27057, 10, -4 },
              { 24397, 10, -4 },
              { -27057, 10, -4 },
              { 18473, 10, -4 },
              { -32057, 10, -4 },
              { 26133, 10, -4 },
              { 2197, 10, -4 },
              { -3134, 10, -4 },
              { -38257, 10, -4 },
              { 3196, 10, -3 },
              { -15157, 10, -4 },
              { 18013, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                12,
                14,
                13,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                20,
                21
              }
            }
          }
        }
      }
    },
    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 { 328, 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 2
      },
      {
        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 2
      },
      {
        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 '00000371807030000700000000000000000000000000000000003060
00000000000000014000001A02000800000C068098203006800002008002204200000200002025
40008A40040B8808262283121280700024C01108980780E0E40E00201021008908040040204201
121008000000000000'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 "3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxy-phenyl)methy
l]phenol"
      },
      {
        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 "3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl
]phenol"
      },
      {
        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 "3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl
]phenol"
      },
      {
        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 "3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl
]phenol"
      },
      {
        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 "3,4,6-tris(chloranyl)-2-[[2,3,5-tris(chloranyl)-6-oxidanyl
-phenyl]methyl]phenol"
      },
      {
        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 "3,4,6-trichloro-2-(2,3,5-trichloro-6-hydroxy-benzyl)phenol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19
)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ACGUYXCXAPNIKK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 75, 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 "405.846945"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H6Cl6O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "406.9"
      },
      {
        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(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)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=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)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 { 405, 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 "403.849896"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}