PC-Compounds ::= {
  {
    id {
      id cid 70587067
    },
    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
      },
      element {
        cl,
        cl,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 9,
          value -1
        },
        {
          aid 11,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        25,
        29,
        26,
        12,
        17,
        15,
        24,
        20,
        23,
        15,
        17,
        11,
        11,
        18,
        13,
        14,
        15,
        30,
        31,
        32,
        33,
        34,
        35,
        17,
        18,
        19,
        21,
        20,
        36,
        22,
        22,
        37,
        38,
        25,
        26,
        39,
        40,
        41,
        27,
        28,
        29,
        42,
        29,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 64641, 10, -4 },
              { 44641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 64641, 10, -4 },
              { 70841, 10, -4 },
              { 64641, 10, -4 },
              { 44641, 10, -4 },
              { 38441, 10, -4 },
              { 44641, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 69501, 10, -4 },
              { 63301, 10, -4 },
              { 57101, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 }
            },
            y {
              { -25, 10, -1 },
              { -55, 10, -1 },
              { -25, 10, -1 },
              { 2, 10, 0 },
              { 45, 10, -1 },
              { -15, 10, -1 },
              { 45, 10, -1 },
              { 2, 10, 0 },
              { 0, 10, 0 },
              { 15, 10, -1 },
              { 5, 10, -1 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -15, 10, -1 },
              { -25, 10, -1 },
              { 55, 10, -1 },
              { -3, 10, 0 },
              { -3, 10, 0 },
              { -4, 10, 0 },
              { -4, 10, 0 },
              { -45, 10, -1 },
              { 238, 10, -2 },
              { 3, 10, 0 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 3, 10, 0 },
              { 238, 10, -2 },
              { 31, 10, -2 },
              { -131, 10, -2 },
              { -212, 10, -2 },
              { 55, 10, -1 },
              { 612, 10, -2 },
              { 55, 10, -1 },
              { -431, 10, -2 },
              { -431, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                16,
                16,
                18,
                19,
                20,
                21,
                23,
                23,
                25,
                26,
                27,
                28
              },
              aid2 {
                18,
                19,
                21,
                20,
                22,
                22,
                25,
                26,
                27,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 63, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07A39000600000000000000000000000000000000003060
00000000000000014000001F02040000000C4E81982A32CE80104400890224D24B028208002427
40288801466FCA0D263B85B79F8239A0E6C0110AE9C7FAC8308E006001000082080000C0020001
041000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2-methoxy-1,1-dimethyl-2-oxo-ethyl)
 5-(2,4-dichloro-6-fluoro-phenoxy)-2-nitro-benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoic acid
 (1-methoxy-2-methyl-1-oxopropan-2-yl) ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1-methoxy-2-methyl-1-oxopropan-2-yl)
 5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1-methoxy-2-methyl-1-oxopropan-2-yl)
 5-(2,4-dichloro-6-fluorophenoxy)-2-nitrobenzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1-methoxy-2-methyl-1-oxidanylidene-propan-2-yl)
 5-[2,4-bis(chloranyl)-6-fluoranyl-phenoxy]-2-nitro-benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-(2,4-dichloro-6-fluoro-phenoxy)-2-nitro-benzoic acid
 (2-keto-2-methoxy-1,1-dimethyl-ethyl) ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H14Cl2FNO7/c1-18(2,17(24)27-3)29-16(23)11-8-10
(4-5-14(11)22(25)26)28-15-12(20)6-9(19)7-13(15)21/h4-8H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ASQLWCSEUBEKOL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 51, 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 "445.0131353"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H14Cl2FNO7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "446.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)F)[N
+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Cl)Cl)F)[N
+](=O)[O-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 108, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "445.0131353"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}