PC-Compounds ::= {
  {
    id {
      id cid 24049021
    },
    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
      },
      element {
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28
      },
      aid2 {
        23,
        12,
        26,
        45,
        6,
        7,
        10,
        14,
        20,
        8,
        12,
        9,
        11,
        9,
        13,
        14,
        15,
        29,
        16,
        30,
        17,
        31,
        32,
        33,
        34,
        16,
        35,
        36,
        18,
        19,
        21,
        37,
        22,
        38,
        24,
        25,
        23,
        39,
        23,
        40,
        26,
        41,
        27,
        42,
        28,
        28,
        43,
        44
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 8903, 10, -3 },
              { 43211, 10, -4 },
              { 36067, 10, -4 },
              { 3732, 10, -3 },
              { 43211, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 49889, 10, -4 },
              { 62619, 10, -4 },
              { 49889, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 59674, 10, -4 },
              { 62781, 10, -4 },
              { 66353, 10, -4 },
              { 46318, 10, -4 },
              { 72566, 10, -4 },
              { 76138, 10, -4 },
              { 79244, 10, -4 },
              { 39639, 10, -4 },
              { 56103, 10, -4 },
              { 42746, 10, -4 },
              { 59209, 10, -4 },
              { 52531, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 68819, 10, -4 },
              { 62619, 10, -4 },
              { 55956, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 5864, 10, -3 },
              { 64427, 10, -4 },
              { 74492, 10, -4 },
              { 80279, 10, -4 },
              { 33572, 10, -4 },
              { 60243, 10, -4 },
              { 65276, 10, -4 },
              { 54457, 10, -4 },
              { 37993, 10, -4 }
            },
            y {
              { -42603, 10, -4 },
              { -41797, 10, -4 },
              { 4209, 10, -3 },
              { -21802, 10, -4 },
              { 8194, 10, -4 },
              { -24849, 10, -4 },
              { -11802, 10, -4 },
              { -16802, 10, -4 },
              { -8754, 10, -4 },
              { -26802, 10, -4 },
              { -6802, 10, -4 },
              { -34354, 10, -4 },
              { -16802, 10, -4 },
              { 751, 10, -4 },
              { -21802, 10, -4 },
              { -11802, 10, -4 },
              { -36416, 10, -4 },
              { -45922, 10, -4 },
              { -28973, 10, -4 },
              { 17699, 10, -4 },
              { -47984, 10, -4 },
              { -31035, 10, -4 },
              { -40541, 10, -4 },
              { 25142, 10, -4 },
              { 19761, 10, -4 },
              { 34647, 10, -4 },
              { 29267, 10, -4 },
              { 3671, 10, -3 },
              { -33002, 10, -4 },
              { -602, 10, -4 },
              { -23002, 10, -4 },
              { -16802, 10, -4 },
              { -10602, 10, -4 },
              { 203, 10, -3 },
              { -24902, 10, -4 },
              { -8702, 10, -4 },
              { -50536, 10, -4 },
              { -2308, 10, -3 },
              { -53877, 10, -4 },
              { -26421, 10, -4 },
              { 23864, 10, -4 },
              { 15147, 10, -4 },
              { 30545, 10, -4 },
              { 42603, 10, -4 },
              { 47984, 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 {
                4,
                4,
                4,
                6,
                7,
                7,
                8,
                10,
                11,
                15,
                17,
                17,
                18,
                19,
                20,
                20,
                21,
                22,
                24,
                25,
                26,
                27
              },
              aid2 {
                6,
                7,
                10,
                8,
                9,
                11,
                9,
                15,
                16,
                16,
                18,
                19,
                21,
                22,
                24,
                25,
                23,
                23,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 575, 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 4
      },
      {
        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 1
      },
      {
        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 '00000371E07B31000000000000000000000000000001600000003C60
8000000000005801F400001F00000800000C0CC19E0C3EC6B30C1A00A803B47744008280203722
2008D821BE6CD80826F2C295B384710866C019C8D98798D9C19E80000002000000000000000400
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 "(4-fluorophenyl)-[1-[(3-hydroxyphenyl)iminomethyl]-2-methy
l-indolizin-3-yl]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 "(4-fluorophenyl)-[1-[(3-hydroxyphenyl)iminomethyl]-2-methy
l-3-indolizinyl]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 "(4-fluorophenyl)-[1-[(3-hydroxyphenyl)iminomethyl]-2-methy
lindolizin-3-yl]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 "(4-fluorophenyl)-[1-[(3-hydroxyphenyl)iminomethyl]-2-methy
lindolizin-3-yl]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-fluorophenyl)-[1-[(3-hydroxyphenyl)iminomethyl]-2-methy
l-indolizin-3-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 "(4-fluorophenyl)-[1-[(3-hydroxyphenyl)iminomethyl]-2-methy
l-indolizin-3-yl]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/C23H17FN2O2/c1-15-20(14-25-18-5-4-6-19(27)13-18)2
1-7-2-3-12-26(21)22(15)23(28)16-8-10-17(24)11-9-16/h2-14,27H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WAGXQOIJKNGIDT-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 { 56, 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 "372.12740595"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H17FN2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "372.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(N2C=CC=CC2=C1C=NC3=CC(=CC=C3)O)C(=O)C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(N2C=CC=CC2=C1C=NC3=CC(=CC=C3)O)C(=O)C4=CC=C(C=C4)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 { 541, 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 "372.12740595"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}