PC-Compounds ::= {
  {
    id {
      id cid 57400967
    },
    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
      },
      element {
        cl,
        f,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19
      },
      aid2 {
        20,
        15,
        7,
        12,
        11,
        32,
        11,
        7,
        8,
        21,
        22,
        11,
        23,
        9,
        10,
        13,
        24,
        14,
        25,
        16,
        17,
        15,
        26,
        15,
        27,
        18,
        28,
        19,
        29,
        20,
        30,
        20,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 6,
        bottom 11,
        below 23,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 6001, 10, -3 }
            },
            y {
              { -375, 10, -2 },
              { 375, 10, -2 },
              { 25, 10, -2 },
              { 75, 10, -2 },
              { -75, 10, -2 },
              { 175, 10, -2 },
              { 75, 10, -2 },
              { 225, 10, -2 },
              { 175, 10, -2 },
              { 325, 10, -2 },
              { 25, 10, -2 },
              { -75, 10, -2 },
              { 225, 10, -2 },
              { 375, 10, -2 },
              { 325, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -225, 10, -2 },
              { -225, 10, -2 },
              { -275, 10, -2 },
              { 23326, 10, -4 },
              { 16423, 10, -4 },
              { 13, 10, -2 },
              { 113, 10, -2 },
              { 356, 10, -2 },
              { 194, 10, -2 },
              { 437, 10, -2 },
              { -94, 10, -2 },
              { -94, 10, -2 },
              { -256, 10, -2 },
              { -256, 10, -2 },
              { 44, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                8,
                8,
                9,
                10,
                12,
                12,
                13,
                14,
                16,
                17,
                18,
                19
              },
              aid2 {
                6,
                9,
                10,
                13,
                14,
                16,
                17,
                15,
                15,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 31, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 5
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C07031000400000000000000000000000000000000003060
00000000000000014000001B02000800000C16A0982A300E80000600880220D208020208002025
00088801460A880D263285331E827820A4C0110BA80788C8A08E00200000000000000040000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(4-chloranylphenoxy)-3-(4-fluorophenyl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-(4-chlorophenoxy)-3-(4-fluorophenyl)propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H12ClFO3/c16-11-3-7-13(8-4-11)20-14(15(18)19)9
-10-1-5-12(17)6-2-10/h1-8,14H,9H2,(H,18,19)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SMVSZIQBLBEBJB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 42, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "294.0459001"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H12ClFO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "294.70"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC=C1CC(C(=O)O)OC2=CC=C(C=C2)Cl)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC=C1CC(C(=O)O)OC2=CC=C(C=C2)Cl)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 465, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "294.0459001"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}