PC-Compounds ::= {
  {
    id {
      id cid 24848164
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        na,
        f,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value 1
        },
        {
          aid 5,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        12,
        18,
        19,
        5,
        8,
        9,
        10,
        26,
        10,
        11,
        12,
        13,
        14,
        15,
        20,
        16,
        17,
        21,
        18,
        22,
        18,
        23,
        19,
        24,
        19,
        25
      },
      order {
        single,
        single,
        single,
        ionic,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 7001, 10, -3 },
              { 5269, 10, -3 },
              { 87331, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 5269, 10, -3 },
              { 35369, 10, -4 },
              { 5269, 10, -3 },
              { 6135, 10, -3 },
              { 4403, 10, -3 },
              { 6135, 10, -3 },
              { 7001, 10, -3 },
              { 6135, 10, -3 },
              { 4403, 10, -3 },
              { 6135, 10, -3 },
              { 78671, 10, -4 },
              { 7001, 10, -3 },
              { 5269, 10, -3 },
              { 78671, 10, -4 },
              { 6672, 10, -3 },
              { 55981, 10, -4 },
              { 3866, 10, -3 },
              { 6672, 10, -3 },
              { 8404, 10, -3 },
              { 7001, 10, -3 },
              { 3, 10, 0 }
            },
            y {
              { 3, 10, 0 },
              { 0, 10, 0 },
              { 6, 10, 0 },
              { 306, 10, -2 },
              { 306, 10, -2 },
              { 4, 10, 0 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 45, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 4, 10, 0 },
              { 55, 10, -1 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 45, 10, -1 },
              { 6, 10, 0 },
              { 1, 10, 0 },
              { 55, 10, -1 },
              { 281, 10, -2 },
              { 581, 10, -2 },
              { 119, 10, -2 },
              { 119, 10, -2 },
              { 419, 10, -2 },
              { 662, 10, -2 },
              { 269, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17
              },
              aid2 {
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 { 254, 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 3
      },
      {
        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 1
      },
      {
        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 '00000371807031200600000000000000000000000000000000003060
00000000000000014000001A020008000008068090203006800006008000204200000208002025
40088800068B880D262387331A827823A4C0110BB8078040000000200001008048000040000201
009000000000000000'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 "sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride"
      },
      {
        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 "sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride"
      },
      {
        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 "sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride"
      },
      {
        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 "sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride"
      },
      {
        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 "sodium;2-[2,4-bis(chloranyl)phenoxy]-5-chloranyl-phenol;fl
uoride"
      },
      {
        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 "sodium;5-chloro-2-(2,4-dichlorophenoxy)phenol;fluoride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C12H7Cl3O2.FH.Na/c13-7-1-3-11(9(15)5-7)17-12-4-2-
8(14)6-10(12)16;;/h1-6,16H;1H;/q;;+1/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XFIPBHVSZAZCKV-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.939335"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H7Cl3FNaO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "331.5"
      },
      {
        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(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl.[F-].[Na+]"
      },
      {
        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(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl.[F-].[Na+]"
      },
      {
        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 { 295, 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 "329.939335"
      }
    },
    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 3,
      tautomers -1
    }
  }
}