PC-Compounds ::= {
  {
    id {
      id cid 17548528
    },
    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 {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        8,
        17,
        20,
        4,
        5,
        9,
        6,
        8,
        7,
        10,
        7,
        11,
        26,
        12,
        13,
        27,
        14,
        28,
        29,
        30,
        31,
        15,
        16,
        14,
        32,
        33,
        17,
        34,
        18,
        35,
        19,
        19,
        36,
        37,
        21,
        22,
        23,
        38,
        24,
        39,
        25,
        40,
        25,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 43211, 10, -4 },
              { 82816, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 59674, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 66353, 10, -4 },
              { 62781, 10, -4 },
              { 76138, 10, -4 },
              { 72566, 10, -4 },
              { 79244, 10, -4 },
              { 92601, 10, -4 },
              { 9928, 10, -3 },
              { 95708, 10, -4 },
              { 109065, 10, -4 },
              { 105493, 10, -4 },
              { 112171, 10, -4 },
              { 48709, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 68819, 10, -4 },
              { 62619, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 64427, 10, -4 },
              { 5864, 10, -3 },
              { 74492, 10, -4 },
              { 85311, 10, -4 },
              { 97354, 10, -4 },
              { 91567, 10, -4 },
              { 113206, 10, -4 },
              { 107419, 10, -4 },
              { 118238, 10, -4 }
            },
            y {
              { -14404, 10, -4 },
              { 38, 10, -2 },
              { 5591, 10, -4 },
              { 2544, 10, -4 },
              { 15591, 10, -4 },
              { 10591, 10, -4 },
              { 18638, 10, -4 },
              { -6961, 10, -4 },
              { 591, 10, -4 },
              { 20591, 10, -4 },
              { 10591, 10, -4 },
              { -9024, 10, -4 },
              { 5591, 10, -4 },
              { 15591, 10, -4 },
              { -1581, 10, -4 },
              { -18529, 10, -4 },
              { -3643, 10, -4 },
              { -20591, 10, -4 },
              { -13148, 10, -4 },
              { 1738, 10, -4 },
              { 9181, 10, -4 },
              { -7767, 10, -4 },
              { 7119, 10, -4 },
              { -9829, 10, -4 },
              { -2386, 10, -4 },
              { 24532, 10, -4 },
              { -5609, 10, -4 },
              { 26791, 10, -4 },
              { 4391, 10, -4 },
              { 10591, 10, -4 },
              { 16791, 10, -4 },
              { 2491, 10, -4 },
              { 18691, 10, -4 },
              { 4313, 10, -4 },
              { -23144, 10, -4 },
              { -26484, 10, -4 },
              { -14427, 10, -4 },
              { 15074, 10, -4 },
              { -12382, 10, -4 },
              { 11733, 10, -4 },
              { -15723, 10, -4 },
              { -3665, 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 {
                3,
                3,
                3,
                4,
                5,
                5,
                6,
                9,
                10,
                12,
                12,
                13,
                15,
                16,
                17,
                18,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                4,
                5,
                9,
                6,
                7,
                10,
                7,
                13,
                14,
                15,
                16,
                14,
                17,
                18,
                19,
                19,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 459, 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 2
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003C60
8000000000005801F400001E00000000000C0CC19E043EC6B30C1C00A803B47744008288203722
2008D821BE6CD80C26F2C4B5BB863928E4C011C8E9879AD9F39E00000100000000000000020000
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 "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)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 "(2-methyl-3-indolizinyl)-(3-phenoxyphenyl)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 "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)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 "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)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 "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)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 "(2-methylindolizin-3-yl)-(3-phenoxyphenyl)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/C22H17NO2/c1-16-14-18-9-5-6-13-23(18)21(16)22(24)
17-8-7-12-20(15-17)25-19-10-3-2-4-11-19/h2-15H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PENUKLVKGXAWBK-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 { 61, 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 "327.125928785"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H17NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "327.4"
      },
      {
        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=C1)C(=O)C3=CC(=CC=C3)OC4=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 "CC1=C(N2C=CC=CC2=C1)C(=O)C3=CC(=CC=C3)OC4=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 { 307, 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 "327.125928785"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}