PC-Compounds ::= {
  {
    id {
      id cid 53312841
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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        59,
        60,
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        66,
        67,
        68,
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      },
      element {
        f,
        f,
        f,
        o,
        o,
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        o,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
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        c,
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        h,
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        h,
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        h,
        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        14,
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        16,
        16,
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        17,
        18,
        18,
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        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        32,
        33,
        34,
        35,
        35,
        35,
        36,
        37,
        37,
        37,
        38
      },
      aid2 {
        38,
        38,
        38,
        25,
        35,
        36,
        39,
        69,
        39,
        11,
        13,
        17,
        11,
        14,
        42,
        12,
        13,
        12,
        15,
        18,
        16,
        40,
        41,
        21,
        22,
        19,
        43,
        44,
        23,
        45,
        20,
        46,
        28,
        47,
        48,
        23,
        29,
        25,
        49,
        26,
        50,
        51,
        25,
        26,
        27,
        52,
        30,
        31,
        53,
        54,
        55,
        56,
        57,
        58,
        33,
        59,
        34,
        60,
        33,
        34,
        36,
        61,
        62,
        63,
        64,
        65,
        37,
        66,
        67,
        68,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 51494, 10, -4 },
              { 47834, 10, -4 },
              { 61494, 10, -4 },
              { 76648, 10, -4 },
              { 121648, 10, -4 },
              { 73815, 10, -4 },
              { 65154, 10, -4 },
              { 3135, 10, -3 },
              { 43919, 10, -4 },
              { 40812, 10, -4 },
              { 40812, 10, -4 },
              { 46648, 10, -4 },
              { 3135, 10, -3 },
              { 3724, 10, -3 },
              { 56648, 10, -4 },
              { 40347, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 33669, 10, -4 },
              { 1403, 10, -3 },
              { 61648, 10, -4 },
              { 61648, 10, -4 },
              { 1403, 10, -3 },
              { 76648, 10, -4 },
              { 71648, 10, -4 },
              { 71648, 10, -4 },
              { 86648, 10, -4 },
              { 36775, 10, -4 },
              { 5369, 10, -4 },
              { 91648, 10, -4 },
              { 91648, 10, -4 },
              { 106648, 10, -4 },
              { 101648, 10, -4 },
              { 101648, 10, -4 },
              { 71648, 10, -4 },
              { 116648, 10, -4 },
              { 121648, 10, -4 },
              { 56494, 10, -4 },
              { 65154, 10, -4 },
              { 31771, 10, -4 },
              { 33415, 10, -4 },
              { 49986, 10, -4 },
              { 45816, 10, -4 },
              { 44173, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 282, 10, -2 },
              { 29843, 10, -4 },
              { 58548, 10, -4 },
              { 58548, 10, -4 },
              { 866, 10, -3 },
              { 74748, 10, -4 },
              { 42668, 10, -4 },
              { 38701, 10, -4 },
              { 30882, 10, -4 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 88548, 10, -4 },
              { 88548, 10, -4 },
              { 104748, 10, -4 },
              { 104748, 10, -4 },
              { 66279, 10, -4 },
              { 68548, 10, -4 },
              { 77018, 10, -4 },
              { 127018, 10, -4 },
              { 124748, 10, -4 },
              { 116279, 10, -4 },
              { 79184, 10, -4 }
            },
            y {
              { 1732, 10, -3 },
              { 366, 10, -3 },
              { 0, 10, 0 },
              { 57678, 10, -4 },
              { 66339, 10, -4 },
              { 866, 10, -3 },
              { 2366, 10, -3 },
              { 79999, 10, -4 },
              { 92551, 10, -4 },
              { 66952, 10, -4 },
              { 83046, 10, -4 },
              { 74999, 10, -4 },
              { 69999, 10, -4 },
              { 99994, 10, -4 },
              { 74999, 10, -4 },
              { 1095, 10, -2 },
              { 84999, 10, -4 },
              { 64999, 10, -4 },
              { 116943, 10, -4 },
              { 69999, 10, -4 },
              { 66339, 10, -4 },
              { 83659, 10, -4 },
              { 79999, 10, -4 },
              { 74999, 10, -4 },
              { 66339, 10, -4 },
              { 83659, 10, -4 },
              { 74999, 10, -4 },
              { 126448, 10, -4 },
              { 64999, 10, -4 },
              { 66339, 10, -4 },
              { 83659, 10, -4 },
              { 74999, 10, -4 },
              { 66339, 10, -4 },
              { 83659, 10, -4 },
              { 49018, 10, -4 },
              { 74999, 10, -4 },
              { 83659, 10, -4 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 102915, 10, -4 },
              { 95115, 10, -4 },
              { 9383, 10, -3 },
              { 106579, 10, -4 },
              { 114379, 10, -4 },
              { 91199, 10, -4 },
              { 58799, 10, -4 },
              { 119863, 10, -4 },
              { 112064, 10, -4 },
              { 60969, 10, -4 },
              { 89028, 10, -4 },
              { 83099, 10, -4 },
              { 89028, 10, -4 },
              { 124522, 10, -4 },
              { 132341, 10, -4 },
              { 128374, 10, -4 },
              { 70368, 10, -4 },
              { 61899, 10, -4 },
              { 5963, 10, -3 },
              { 60969, 10, -4 },
              { 89028, 10, -4 },
              { 60969, 10, -4 },
              { 89028, 10, -4 },
              { 52118, 10, -4 },
              { 43649, 10, -4 },
              { 45918, 10, -4 },
              { 80559, 10, -4 },
              { 89028, 10, -4 },
              { 86759, 10, -4 },
              { 1176, 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,
                aromatic
              },
              aid1 {
                8,
                8,
                8,
                10,
                10,
                11,
                13,
                15,
                15,
                17,
                18,
                20,
                21,
                22,
                24,
                24,
                27,
                27,
                30,
                31,
                32,
                32
              },
              aid2 {
                11,
                13,
                17,
                12,
                13,
                12,
                18,
                21,
                22,
                23,
                20,
                23,
                25,
                26,
                25,
                26,
                30,
                31,
                33,
                34,
                33,
                34
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 689, 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 9
      },
      {
        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 2
      },
      {
        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 8
      },
      {
        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 '00000371E07B39800000000000000000000000000001600000003C60
8000000000005801F400001F00100800000C0CC19F163FBE9FCC1E00A803B6F76C0082882D3532
A009D8A13E7CD88C6EF2C4BD9B9431286CD013C8E9A7B8D8F28EC0000100000800008000020000
100000000000000000'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 "1-[4-[4-[3-(butylamino)-7-methyl-imidazo[1,2-a]pyridin-2-y
l]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        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 "1-[4-[4-[3-(butylamino)-7-methyl-2-imidazo[1,2-a]pyridinyl
]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        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 "1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl
]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        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 "1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl
]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        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 "1-[4-[4-[3-(butylamino)-7-methyl-imidazo[1,2-a]pyridin-2-y
l]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-tris(fluoranyl)ethanoic acid"
      },
      {
        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 "1-[4-[4-[3-(butylamino)-7-methyl-imidazo[1,2-a]pyridin-2-y
l]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C27H29N3O2.C2HF3O2/c1-5-6-14-28-27-26(29-25-16-18
(2)13-15-30(25)27)22-11-12-23(24(17-22)32-4)21-9-7-20(8-10-21)19(3)31;3-2(4,5)
1(6)7/h7-13,15-17,28H,5-6,14H2,1-4H3;(H,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CMAIGDCWBPPJBV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "541.21884093"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C29H30F3N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "541.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC(=C(C=C3)C4=CC=C(C=C4)C(=O
)C)OC.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC(=C(C=C3)C4=CC=C(C=C4)C(=O
)C)OC.C(=O)(C(F)(F)F)O"
      },
      {
        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 { 929, 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 "541.21884093"
      }
    },
    count {
      heavy-atom 39,
      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 2,
      tautomers -1
    }
  }
}