PC-Compounds ::= {
  {
    id {
      id cid 51063206
    },
    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
      },
      element {
        i,
        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,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        32
      },
      aid2 {
        31,
        13,
        14,
        6,
        8,
        12,
        11,
        12,
        7,
        10,
        9,
        13,
        9,
        14,
        33,
        11,
        34,
        15,
        35,
        16,
        17,
        18,
        19,
        22,
        23,
        20,
        21,
        24,
        36,
        25,
        37,
        26,
        38,
        27,
        39,
        28,
        40,
        29,
        41,
        30,
        42,
        30,
        43,
        31,
        44,
        31,
        45,
        32,
        46,
        32,
        47,
        48,
        49
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 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 },
              { 3732, 10, -3 },
              { 85655, 10, -4 },
              { 85655, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 92334, 10, -4 },
              { 88762, 10, -4 },
              { 92334, 10, -4 },
              { 88762, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 102119, 10, -4 },
              { 98547, 10, -4 },
              { 102119, 10, -4 },
              { 98547, 10, -4 },
              { 2, 10, 0 },
              { 105225, 10, -4 },
              { 105225, 10, -4 },
              { 848, 10, -2 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 90407, 10, -4 },
              { 84621, 10, -4 },
              { 90407, 10, -4 },
              { 84621, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 106259, 10, -4 },
              { 100473, 10, -4 },
              { 106259, 10, -4 },
              { 100473, 10, -4 },
              { 14631, 10, -4 },
              { 111292, 10, -4 }
            },
            y {
              { -25801, 10, -4 },
              { 24996, 10, -4 },
              { -24996, 10, -4 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { 8047, 10, -4 },
              { -8047, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { 17552, 10, -4 },
              { -17552, 10, -4 },
              { 1, 10, 0 },
              { 19615, 10, -4 },
              { -19615, 10, -4 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { -12172, 10, -4 },
              { -2912, 10, -3 },
              { 12172, 10, -4 },
              { 2912, 10, -3 },
              { 25, 10, -1 },
              { 1, 10, 0 },
              { -14234, 10, -4 },
              { -31182, 10, -4 },
              { 14234, 10, -4 },
              { 31182, 10, -4 },
              { 2, 10, 0 },
              { -23739, 10, -4 },
              { 23739, 10, -4 },
              { 0, 10, 0 },
              { 162, 10, -2 },
              { -162, 10, -2 },
              { 231, 10, -2 },
              { -12, 10, -2 },
              { -6278, 10, -4 },
              { -33735, 10, -4 },
              { 6278, 10, -4 },
              { 33735, 10, -4 },
              { 312, 10, -2 },
              { 69, 10, -2 },
              { -9619, 10, -4 },
              { -37075, 10, -4 },
              { 9619, 10, -4 },
              { 37075, 10, -4 },
              { 231, 10, -2 },
              { 25018, 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,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                8,
                10,
                15,
                15,
                16,
                16,
                17,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                28,
                29
              },
              aid2 {
                6,
                8,
                12,
                11,
                12,
                7,
                10,
                9,
                9,
                11,
                18,
                19,
                22,
                23,
                20,
                21,
                24,
                25,
                26,
                27,
                28,
                29,
                30,
                30,
                31,
                31,
                32,
                32
              }
            }
          }
        }
      }
    },
    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 { 665, 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 3
      },
      {
        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 5
      },
      {
        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 '00000371E07B30000002000000000000000000000001600000003C60
C100000000005801F400001E00200000000C0C839E0435D0B70C1800A803A47364008280293702
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 "(5-benzoyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-7-yl)-(4-iodop
henyl)methanone"
      },
      {
        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 "(5-benzoyl-3-phenyl-7-pyrrolo[1,2-c]pyrimidinyl)-(4-iodoph
enyl)methanone"
      },
      {
        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 "(5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-iodoph
enyl)methanone"
      },
      {
        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 "(5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-iodoph
enyl)methanone"
      },
      {
        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 "(4-iodophenyl)-[3-phenyl-5-(phenylcarbonyl)pyrrolo[1,2-c]p
yrimidin-7-yl]methanone"
      },
      {
        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 "(5-benzoyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-7-yl)-(4-iodop
henyl)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C27H17IN2O2/c28-21-13-11-20(12-14-21)27(32)25-15-
22(26(31)19-9-5-2-6-10-19)24-16-23(29-17-30(24)25)18-7-3-1-4-8-18/h1-17H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IPGGZTMURIZURU-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 { 72, 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 "528.03348"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C27H17IN2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "528.3"
      },
      {
        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)C2=CC3=C(C=C(N3C=N2)C(=O)C4=CC=C(C=C4)I)C(=O)
C5=CC=CC=C5"
      },
      {
        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)C2=CC3=C(C=C(N3C=N2)C(=O)C4=CC=C(C=C4)I)C(=O)
C5=CC=CC=C5"
      },
      {
        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 "528.03348"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}