PC-Compounds ::= {
  {
    id {
      id cid 51056470
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        22,
        23,
        26,
        27,
        28,
        17,
        18,
        10,
        11,
        16,
        15,
        16,
        12,
        14,
        13,
        17,
        13,
        18,
        32,
        15,
        33,
        20,
        34,
        19,
        21,
        22,
        23,
        24,
        25,
        35,
        36,
        37,
        27,
        26,
        29,
        38,
        30,
        39,
        28,
        28,
        31,
        40,
        31,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 82083, 10, -4 },
              { 89227, 10, -4 },
              { 108797, 10, -4 },
              { 101653, 10, -4 },
              { 11501, 10, -3 },
              { 69192, 10, -4 },
              { 69192, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 72764, 10, -4 },
              { 72764, 10, -4 },
              { 786, 10, -2 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 7587, 10, -3 },
              { 7587, 10, -3 },
              { 85655, 10, -4 },
              { 3732, 10, -3 },
              { 85655, 10, -4 },
              { 88762, 10, -4 },
              { 92334, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 102119, 10, -4 },
              { 98547, 10, -4 },
              { 105225, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 848, 10, -2 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 86934, 10, -4 },
              { 91722, 10, -4 },
              { 84377, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { -28719, 10, -4 },
              { 5177, 10, -4 },
              { 1053, 10, -4 },
              { -32844, 10, -4 },
              { -17958, 10, -4 },
              { -17152, 10, -4 },
              { 32839, 10, -4 },
              { 2844, 10, -4 },
              { 2844, 10, -4 },
              { 12844, 10, -4 },
              { -204, 10, -4 },
              { 15891, 10, -4 },
              { 7844, 10, -4 },
              { 17844, 10, -4 },
              { 12844, 10, -4 },
              { -2156, 10, -4 },
              { -9709, 10, -4 },
              { 25396, 10, -4 },
              { -11771, 10, -4 },
              { 17844, 10, -4 },
              { 27458, 10, -4 },
              { -21276, 10, -4 },
              { -4328, 10, -4 },
              { 27844, 10, -4 },
              { 12844, 10, -4 },
              { -639, 10, -3 },
              { -23338, 10, -4 },
              { -15895, 10, -4 },
              { 32844, 10, -4 },
              { 17844, 10, -4 },
              { 27844, 10, -4 },
              { 7844, 10, -4 },
              { 24044, 10, -4 },
              { -8356, 10, -4 },
              { 21392, 10, -4 },
              { 28737, 10, -4 },
              { 33525, 10, -4 },
              { 30944, 10, -4 },
              { 6644, 10, -4 },
              { 39044, 10, -4 },
              { 14744, 10, -4 },
              { 30944, 10, -4 }
            },
            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,
                9,
                9,
                10,
                10,
                11,
                12,
                14,
                19,
                19,
                20,
                20,
                22,
                23,
                24,
                25,
                26,
                27,
                29,
                30
              },
              aid2 {
                10,
                11,
                16,
                15,
                16,
                12,
                14,
                13,
                13,
                15,
                22,
                23,
                24,
                25,
                27,
                26,
                29,
                30,
                28,
                28,
                31,
                31
              }
            }
          }
        }
      }
    },
    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 { 675, 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 4
      },
      {
        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 '00000371C07B31C00000000000000000000000000001600000003C60
8000000000005801F400001F00000000000C0C819E0C37D0B70C1800A803A47364008280293702
A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE00000000000000000000000000
000000000000000000'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-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-pyrrolo[1,2-c
]pyrimidin-5-yl]ethanone"
      },
      {
        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-[7-[oxo-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenyl-5-
pyrrolo[1,2-c]pyrimidinyl]ethanone"
      },
      {
        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-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]
pyrimidin-5-yl]ethanone"
      },
      {
        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-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]
pyrimidin-5-yl]ethanone"
      },
      {
        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-[7-[2,3,4,5,6-pentakis(fluoranyl)phenyl]carbonyl-3-pheny
l-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone"
      },
      {
        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-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-pyrrolo[1,2-c
]pyrimidin-5-yl]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H11F5N2O2/c1-10(30)12-7-15(22(31)16-17(23)19(2
5)21(27)20(26)18(16)24)29-9-28-13(8-14(12)29)11-5-3-2-4-6-11/h2-9H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SHMYIAXLGCFWSN-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 { 54, 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 "430.07406841"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H11F5N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "430.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C4
=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C4
=CC=CC=C4"
      },
      {
        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 { 514, 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 "430.07406841"
      }
    },
    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
    }
  }
}