PC-Compounds ::= {
  {
    id {
      id cid 60379955
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        15,
        15,
        15,
        16,
        19,
        20,
        25,
        16,
        9,
        10,
        12,
        10,
        11,
        11,
        13,
        15,
        14,
        16,
        27,
        28,
        17,
        29,
        18,
        30,
        18,
        31,
        32,
        20,
        21,
        22,
        23,
        33,
        24,
        34,
        24,
        35,
        36,
        26,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 62619, 10, -4 },
              { 72619, 10, -4 },
              { 62619, 10, -4 },
              { 46318, 10, -4 },
              { 52531, 10, -4 },
              { 33426, 10, -4 },
              { 46783, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 43211, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 39639, 10, -4 },
              { 42746, 10, -4 },
              { 29854, 10, -4 },
              { 36067, 10, -4 },
              { 23176, 10, -4 },
              { 26282, 10, -4 },
              { 55637, 10, -4 },
              { 65422, 10, -4 },
              { 55359, 10, -4 },
              { 53715, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 27928, 10, -4 },
              { 37993, 10, -4 },
              { 17109, 10, -4 },
              { 22142, 10, -4 },
              { 55432, 10, -4 },
              { 49499, 10, -4 },
              { 66701, 10, -4 },
              { 71489, 10, -4 },
              { 64144, 10, -4 }
            },
            y {
              { -17539, 10, -4 },
              { -27539, 10, -4 },
              { -37539, 10, -4 },
              { 6961, 10, -4 },
              { 25972, 10, -4 },
              { -4606, 10, -4 },
              { -19492, 10, -4 },
              { -35587, 10, -4 },
              { -22539, 10, -4 },
              { -27539, 10, -4 },
              { -32539, 10, -4 },
              { -9987, 10, -4 },
              { -17539, 10, -4 },
              { -37539, 10, -4 },
              { -27539, 10, -4 },
              { -2544, 10, -4 },
              { -22539, 10, -4 },
              { -32539, 10, -4 },
              { 14404, 10, -4 },
              { 2391, 10, -3 },
              { 12342, 10, -4 },
              { 31353, 10, -4 },
              { 19785, 10, -4 },
              { 2929, 10, -3 },
              { 35477, 10, -4 },
              { 37539, 10, -4 },
              { -12907, 10, -4 },
              { -5108, 10, -4 },
              { -11339, 10, -4 },
              { -43739, 10, -4 },
              { -19439, 10, -4 },
              { -35639, 10, -4 },
              { 6449, 10, -4 },
              { 37246, 10, -4 },
              { 18507, 10, -4 },
              { 33905, 10, -4 },
              { 41674, 10, -4 },
              { 36351, 10, -4 },
              { 31472, 10, -4 },
              { 38818, 10, -4 },
              { 43606, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                9,
                11,
                13,
                14,
                17,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                9,
                10,
                10,
                11,
                11,
                13,
                14,
                17,
                18,
                18,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 489, 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 "2021.05.07"
        },
        value ival 7
      },
      {
        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 0
      },
      {
        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 6
      },
      {
        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 '00000371C07B31800000000000000000000000000001600000003060
0000000000005801F400001F0000000000080CE1971633DEB70C1400A80126F26C0082882D2132
A009D820BEFC988F6EA2C4B9BB973A2AECC013DAE8279040000000000000000040200000000000
008040000000000000'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-ethoxyphenyl)
 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate"
      },
      {
        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-[2-(trifluoromethyl)-1-benzimidazolyl]acetic acid
 (2-ethoxyphenyl) ester"
      },
      {
        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-ethoxyphenyl)
 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate"
      },
      {
        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-ethoxyphenyl)
 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate"
      },
      {
        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-ethoxyphenyl)
 2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanoate"
      },
      {
        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-[2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
 o-phenetyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H15F3N2O3/c1-2-25-14-9-5-6-10-15(14)26-16(24)1
1-23-13-8-4-3-7-12(13)22-17(23)18(19,20)21/h3-10H,2,11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YBOSHBXMVRVQQY-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 { 43, 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 "364.10347683"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H15F3N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "364.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=CC=CC=C1OC(=O)CN2C3=CC=CC=C3N=C2C(F)(F)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 { 534, 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 "364.10347683"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}