PC-Compounds ::= {
  {
    id {
      id cid 70579835
    },
    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,
        47,
        48
      },
      element {
        cl,
        f,
        f,
        f,
        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,
        c,
        c,
        h,
        h,
        h,
        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,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        30
      },
      aid2 {
        27,
        31,
        31,
        31,
        17,
        19,
        13,
        22,
        25,
        19,
        11,
        11,
        20,
        13,
        14,
        15,
        16,
        17,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        19,
        20,
        21,
        23,
        22,
        43,
        24,
        24,
        44,
        45,
        27,
        28,
        29,
        30,
        31,
        29,
        30,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 73301, 10, -4 },
              { 53301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 73301, 10, -4 },
              { 53301, 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 },
              { 69501, 10, -4 },
              { 63301, 10, -4 },
              { 57101, 10, -4 },
              { 73301, 10, -4 },
              { 79501, 10, -4 },
              { 73301, 10, -4 },
              { 53301, 10, -4 },
              { 47101, 10, -4 },
              { 53301, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 }
            },
            y {
              { -2, 10, 0 },
              { -6, 10, 0 },
              { -5, 10, 0 },
              { -5, 10, 0 },
              { 25, 10, -1 },
              { 35, 10, -1 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { 1, 10, 0 },
              { 5, 10, 0 },
              { 4, 10, 0 },
              { 6, 10, 0 },
              { 5, 10, 0 },
              { 5, 10, 0 },
              { 35, 10, -1 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { -2, 10, 0 },
              { -4, 10, 0 },
              { -25, 10, -1 },
              { -25, 10, -1 },
              { -35, 10, -1 },
              { -35, 10, -1 },
              { -5, 10, 0 },
              { 6, 10, 0 },
              { 662, 10, -2 },
              { 6, 10, 0 },
              { 438, 10, -2 },
              { 5, 10, 0 },
              { 562, 10, -2 },
              { 562, 10, -2 },
              { 5, 10, 0 },
              { 438, 10, -2 },
              { 40826, 10, -4 },
              { 33923, 10, -4 },
              { 81, 10, -2 },
              { -81, 10, -2 },
              { -162, 10, -2 },
              { -219, 10, -2 },
              { -381, 10, -2 },
              { -381, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                18,
                18,
                20,
                21,
                22,
                23,
                25,
                25,
                26,
                26,
                27,
                28
              },
              aid2 {
                20,
                21,
                23,
                22,
                24,
                24,
                27,
                28,
                29,
                30,
                29,
                30
              }
            }
          }
        }
      }
    },
    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 { 675, 10, 0 }
      },
      {
        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 9
      },
      {
        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 '00000371E07A39800400000000000000000000000000000000003060
00000000000000014000001F02040000000E0EA1983232CE801044008902A4D24B028208002427
40288801466FCA0C263B85B79F8239A0E6C01108E9C7FAC8308F20400120000208004080024000
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 "(3,3-dimethyl-2-oxo-butyl)
 5-[2-chloro-4-(trifluoromethyl)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-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic
 acid (3,3-dimethyl-2-oxobutyl) ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(3,3-dimethyl-2-oxobutyl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-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 "(3,3-dimethyl-2-oxobutyl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-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 "(3,3-dimethyl-2-oxidanylidene-butyl)
 5-[2-chloranyl-4-(trifluoromethyl)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-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic
 acid (2-keto-3,3-dimethyl-butyl) 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/C20H17ClF3NO6/c1-19(2,3)17(26)10-30-18(27)13-9-12
(5-6-15(13)25(28)29)31-16-7-4-11(8-14(16)21)20(22,23)24/h4-9H,10H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "YTHJHAMJMLUBMQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 45, 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 "459.0696494"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H17ClF3NO6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "459.8"
      },
      {
        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)C(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)
Cl)[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)C(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)
Cl)[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 { 984, 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 "459.0696494"
      }
    },
    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 1,
      tautomers -1
    }
  }
}