PC-Compounds ::= {
  {
    id {
      id cid 23913400
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
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        10,
        11,
        12,
        13,
        14,
        15,
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        21,
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        26,
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        44,
        45,
        46,
        47,
        48,
        49,
        50,
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        52,
        53,
        54,
        55
      },
      element {
        f,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
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        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        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,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        23,
        12,
        26,
        29,
        6,
        7,
        10,
        14,
        20,
        8,
        12,
        9,
        11,
        9,
        13,
        14,
        15,
        35,
        16,
        36,
        17,
        37,
        38,
        39,
        40,
        16,
        41,
        42,
        18,
        19,
        21,
        43,
        22,
        44,
        24,
        25,
        23,
        45,
        23,
        46,
        27,
        47,
        28,
        48,
        27,
        28,
        49,
        50,
        30,
        31,
        32,
        51,
        33,
        52,
        34,
        53,
        34,
        54,
        55
      },
      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,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
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          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
        },
        conformers {
          {
            x {
              { 8903, 10, -3 },
              { 43211, 10, -4 },
              { 55637, 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 },
              { 52531, 10, -4 },
              { 42746, 10, -4 },
              { 59209, 10, -4 },
              { 48959, 10, -4 },
              { 52066, 10, -4 },
              { 39174, 10, -4 },
              { 45387, 10, -4 },
              { 32496, 10, -4 },
              { 35602, 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 },
              { 38605, 10, -4 },
              { 65276, 10, -4 },
              { 58132, 10, -4 },
              { 37248, 10, -4 },
              { 47313, 10, -4 },
              { 26429, 10, -4 },
              { 31461, 10, -4 }
            },
            y {
              { -53914, 10, -4 },
              { -53108, 10, -4 },
              { 34904, 10, -4 },
              { -33113, 10, -4 },
              { -3117, 10, -4 },
              { -3616, 10, -3 },
              { -23113, 10, -4 },
              { -28113, 10, -4 },
              { -20065, 10, -4 },
              { -38113, 10, -4 },
              { -18113, 10, -4 },
              { -45665, 10, -4 },
              { -28113, 10, -4 },
              { -1056, 10, -3 },
              { -33113, 10, -4 },
              { -23113, 10, -4 },
              { -47728, 10, -4 },
              { -57233, 10, -4 },
              { -40284, 10, -4 },
              { 6388, 10, -4 },
              { -59295, 10, -4 },
              { -42347, 10, -4 },
              { -51852, 10, -4 },
              { 13831, 10, -4 },
              { 845, 10, -3 },
              { 25398, 10, -4 },
              { 23336, 10, -4 },
              { 17955, 10, -4 },
              { 42347, 10, -4 },
              { 51852, 10, -4 },
              { 40284, 10, -4 },
              { 59295, 10, -4 },
              { 47728, 10, -4 },
              { 57233, 10, -4 },
              { -44313, 10, -4 },
              { -11913, 10, -4 },
              { -34313, 10, -4 },
              { -28113, 10, -4 },
              { -21913, 10, -4 },
              { -9282, 10, -4 },
              { -36213, 10, -4 },
              { -20013, 10, -4 },
              { -61847, 10, -4 },
              { -34391, 10, -4 },
              { -65188, 10, -4 },
              { -37732, 10, -4 },
              { 12552, 10, -4 },
              { 3836, 10, -4 },
              { 27951, 10, -4 },
              { 19234, 10, -4 },
              { 5313, 10, -3 },
              { 34391, 10, -4 },
              { 65188, 10, -4 },
              { 46449, 10, -4 },
              { 61847, 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,
                6,
                7,
                7,
                8,
                10,
                11,
                15,
                17,
                17,
                18,
                19,
                20,
                20,
                21,
                22,
                24,
                25,
                26,
                26,
                29,
                29,
                30,
                31,
                32,
                33
              },
              aid2 {
                6,
                7,
                10,
                8,
                9,
                11,
                9,
                15,
                16,
                16,
                18,
                19,
                21,
                22,
                24,
                25,
                23,
                23,
                27,
                28,
                27,
                28,
                30,
                31,
                32,
                33,
                34,
                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 { 692, 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 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 6
      },
      {
        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
C100000000005801F400001F00000000000C0CC19E0C3EC6B30C1C00A803B47744008288203722
2008D821BE6CD80C26F2C4B5BB863928E4C011C8E987B8C9C09E80400000000000000080000000
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)-[2-methyl-1-[(4-phenoxyphenyl)iminomethyl
]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)-[2-methyl-1-[(4-phenoxyphenyl)iminomethyl
]-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)-[2-methyl-1-[(4-phenoxyphenyl)iminomethyl
]indolizin-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)-[2-methyl-1-[(4-phenoxyphenyl)iminomethyl
]indolizin-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)-[2-methyl-1-[(4-phenoxyphenyl)iminomethyl
]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)-[2-methyl-1-[(4-phenoxyphenyl)iminomethyl
]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/C29H21FN2O2/c1-20-26(19-31-23-14-16-25(17-15-23)3
4-24-7-3-2-4-8-24)27-9-5-6-18-32(27)28(20)29(33)21-10-12-22(30)13-11-21/h2-19H
,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "DSSVXVICVBJTDT-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 { 75, 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 "448.15870608"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C29H21FN2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "448.5"
      },
      {
        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=C(C=C3)OC4=CC=CC=C4)C(=O)C5=CC
=C(C=C5)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=C(C=C3)OC4=CC=CC=C4)C(=O)C5=CC
=C(C=C5)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 { 431, 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 "448.15870608"
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}