PC-Compounds ::= {
  {
    id {
      id cid 70551860
    },
    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,
        49,
        50
      },
      element {
        cl,
        f,
        f,
        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,
        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 12,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        22,
        28,
        28,
        28,
        14,
        17,
        21,
        26,
        27,
        30,
        21,
        12,
        12,
        30,
        15,
        15,
        16,
        21,
        16,
        18,
        19,
        34,
        22,
        23,
        19,
        35,
        36,
        24,
        25,
        28,
        24,
        25,
        37,
        38,
        39,
        27,
        40,
        41,
        42,
        43,
        31,
        32,
        33,
        31,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 73301, 10, -4 },
              { 53301, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 66592, 10, -4 },
              { 86822, 10, -4 },
              { 80622, 10, -4 },
              { 74422, 10, -4 },
              { 86182, 10, -4 },
              { 94651, 10, -4 },
              { 92382, 10, -4 }
            },
            y {
              { -3, 10, 0 },
              { -7, 10, 0 },
              { -6, 10, 0 },
              { -6, 10, 0 },
              { -2, 10, 0 },
              { 15, 10, -1 },
              { 4, 10, 0 },
              { 15, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { 4, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -15, 10, -1 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { -3, 10, 0 },
              { -2, 10, 0 },
              { -15, 10, -1 },
              { -5, 10, 0 },
              { 1, 10, 0 },
              { -35, 10, -1 },
              { -35, 10, -1 },
              { -45, 10, -1 },
              { -45, 10, -1 },
              { 25, 10, -1 },
              { 3, 10, 0 },
              { -6, 10, 0 },
              { 6, 10, 0 },
              { 45, 10, -1 },
              { 55, 10, -1 },
              { 7, 10, 0 },
              { 55, 10, -1 },
              { -19, 10, -2 },
              { -262, 10, -2 },
              { -181, 10, -2 },
              { -319, 10, -2 },
              { -481, 10, -2 },
              { -481, 10, -2 },
              { 30826, 10, -4 },
              { 23923, 10, -4 },
              { 24174, 10, -4 },
              { 31077, 10, -4 },
              { 581, 10, -2 },
              { 7, 10, 0 },
              { 762, 10, -2 },
              { 7, 10, 0 },
              { 49631, 10, -4 },
              { 519, 10, -2 },
              { 60369, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                14,
                14,
                15,
                17,
                17,
                18,
                20,
                20,
                22,
                23
              },
              aid2 {
                15,
                16,
                16,
                18,
                19,
                22,
                23,
                19,
                24,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 736, 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 10
      },
      {
        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 9
      },
      {
        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
00000000000000014000001F02040000000C0EA1983232CE80104400890224D24B008208002427
40288801066FCA0D263B85B79B8239A0E6C0110AE9C7FAC8308E20400120000208004080024000
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-(3-methylbut-2-enoyloxy)ethyl
 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 2-(3-methyl-1-oxobut-2-enoxy)ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(3-methylbut-2-enoyloxy)ethyl
 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 "2-(3-methylbut-2-enoyloxy)ethyl
 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 "2-(3-methylbut-2-enoyloxy)ethyl
 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-(3-methylbut-2-enoyloxy)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/C21H17ClF3NO7/c1-12(2)9-19(27)31-7-8-32-20(28)15-
11-14(4-5-17(15)26(29)30)33-18-6-3-13(10-16(18)22)21(23,24)25/h3-6,9-11H,7-8H2
,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BJUASJFKBFXDRZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 47, 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 "487.0645641"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H17ClF3NO7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "487.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(=CC(=O)OCCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)C
l)[N+](=O)[O-])C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(=CC(=O)OCCOC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)C
l)[N+](=O)[O-])C"
      },
      {
        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 "487.0645641"
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}