PC-Compounds ::= {
  {
    id {
      id cid 53299805
    },
    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 {
        cl,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30
      },
      aid2 {
        19,
        24,
        24,
        24,
        25,
        25,
        25,
        20,
        30,
        11,
        14,
        16,
        13,
        14,
        12,
        13,
        15,
        31,
        32,
        20,
        19,
        18,
        22,
        17,
        33,
        21,
        24,
        23,
        25,
        21,
        26,
        34,
        27,
        35,
        28,
        36,
        29,
        37,
        28,
        38,
        39,
        30,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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 {
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 71361, 10, -4 },
              { 83208, 10, -4 },
              { 75485, 10, -4 },
              { 85817, 10, -4 },
              { 54641, 10, -4 },
              { 64103, 10, -4 },
              { 64103, 10, -4 },
              { 6721, 10, -3 },
              { 69939, 10, -4 },
              { 54641, 10, -4 },
              { 60531, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 63638, 10, -4 },
              { 45981, 10, -4 },
              { 79939, 10, -4 },
              { 3732, 10, -3 },
              { 50746, 10, -4 },
              { 5696, 10, -3 },
              { 2866, 10, -3 },
              { 73423, 10, -4 },
              { 85817, 10, -4 },
              { 44068, 10, -4 },
              { 47175, 10, -4 },
              { 95328, 10, -4 },
              { 95328, 10, -4 },
              { 72679, 10, -4 },
              { 71035, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 4882, 10, -3 },
              { 58886, 10, -4 },
              { 83901, 10, -4 },
              { 38001, 10, -4 },
              { 43034, 10, -4 },
              { 100344, 10, -4 },
              { 100344, 10, -4 }
            },
            y {
              { -33174, 10, -4 },
              { 1826, 10, -4 },
              { -11834, 10, -4 },
              { 5486, 10, -4 },
              { 33174, 10, -4 },
              { 25451, 10, -4 },
              { 13604, 10, -4 },
              { -5084, 10, -4 },
              { -8174, 10, -4 },
              { -21221, 10, -4 },
              { -5127, 10, -4 },
              { 4379, 10, -4 },
              { -13174, 10, -4 },
              { -18174, 10, -4 },
              { 11822, 10, -4 },
              { -3174, 10, -4 },
              { -8174, 10, -4 },
              { 21327, 10, -4 },
              { -23174, 10, -4 },
              { -13174, 10, -4 },
              { -18174, 10, -4 },
              { 9759, 10, -4 },
              { 2877, 10, -3 },
              { -3174, 10, -4 },
              { 23389, 10, -4 },
              { -21264, 10, -4 },
              { 17202, 10, -4 },
              { 26708, 10, -4 },
              { -18174, 10, -4 },
              { -8174, 10, -4 },
              { 1458, 10, -4 },
              { 9258, 10, -4 },
              { 3026, 10, -4 },
              { -21274, 10, -4 },
              { 3866, 10, -4 },
              { 34663, 10, -4 },
              { -27161, 10, -4 },
              { 15924, 10, -4 },
              { 31322, 10, -4 },
              { -21818, 10, -4 },
              { -453, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                9,
                9,
                10,
                10,
                11,
                14,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                22,
                23,
                26,
                27,
                29
              },
              aid2 {
                20,
                30,
                11,
                14,
                16,
                13,
                14,
                13,
                19,
                18,
                22,
                17,
                21,
                23,
                21,
                26,
                27,
                28,
                29,
                28,
                30
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.06.29"
        },
        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 { 603, 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 8
      },
      {
        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 3
      },
      {
        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 '00000371C07B21C00400000000000000000000000001624000003C40
0000000000005801FC00001F02000000000C0EE19F363DB49F0C1C40A803BE77E40482882D3735
A009D821BE5ED88E6EFAC5BFBBD739A8EEC013D8E9E798D9F39E80000000001000000000000000
200000000000000000'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 "8-chloro-2-(2-furyl)-6-(trifluoromethyl)-3-[[2-(trifluorom
ethyl)phenyl]methyl]imidazo[1,2-a]pyridine"
      },
      {
        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 "8-chloro-2-(2-furanyl)-6-(trifluoromethyl)-3-[[2-(trifluor
omethyl)phenyl]methyl]imidazo[1,2-a]pyridine"
      },
      {
        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 "8-chloro-2-(furan-2-yl)-6-(trifluoromethyl)-3-[[2-(trifluo
romethyl)phenyl]methyl]imidazo[1,2-a]pyridine"
      },
      {
        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 "8-chloro-2-(furan-2-yl)-6-(trifluoromethyl)-3-[[2-(trifluo
romethyl)phenyl]methyl]imidazo[1,2-a]pyridine"
      },
      {
        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 "8-chloranyl-2-(furan-2-yl)-6-(trifluoromethyl)-3-[[2-(trif
luoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine"
      },
      {
        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 "8-chloro-2-(2-furyl)-6-(trifluoromethyl)-3-[2-(trifluorome
thyl)benzyl]imidazo[1,2-a]pyridine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H11ClF6N2O/c21-14-9-12(19(22,23)24)10-29-15(17
(28-18(14)29)16-6-3-7-30-16)8-11-4-1-2-5-13(11)20(25,26)27/h1-7,9-10H,8H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XYIVACLBHZZHSE-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 { 69, 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 "444.0464096"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H11ClF6N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "444.8"
      },
      {
        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=C(C(=C1)CC2=C(N=C3N2C=C(C=C3Cl)C(F)(F)F)C4=CC=CO4)C(
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 "C1=CC=C(C(=C1)CC2=C(N=C3N2C=C(C=C3Cl)C(F)(F)F)C4=CC=CO4)C(
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 { 304, 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 "444.0464096"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}