PC-Compounds ::= {
  {
    id {
      id cid 2422023
    },
    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 {
        o,
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        10,
        18,
        27,
        25,
        26,
        5,
        7,
        11,
        6,
        10,
        8,
        9,
        8,
        12,
        29,
        14,
        17,
        13,
        15,
        30,
        16,
        31,
        19,
        20,
        18,
        32,
        16,
        33,
        34,
        21,
        35,
        22,
        23,
        36,
        24,
        37,
        22,
        38,
        39,
        25,
        40,
        25,
        41,
        28,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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 {
              { 60071, 10, -4 },
              { 83015, 10, -4 },
              { 23572, 10, -4 },
              { 37717, 10, -4 },
              { 47179, 10, -4 },
              { 53015, 10, -4 },
              { 37717, 10, -4 },
              { 47179, 10, -4 },
              { 63015, 10, -4 },
              { 50286, 10, -4 },
              { 29056, 10, -4 },
              { 29056, 10, -4 },
              { 43607, 10, -4 },
              { 68015, 10, -4 },
              { 20396, 10, -4 },
              { 20396, 10, -4 },
              { 68015, 10, -4 },
              { 78015, 10, -4 },
              { 46714, 10, -4 },
              { 33822, 10, -4 },
              { 78015, 10, -4 },
              { 83015, 10, -4 },
              { 40035, 10, -4 },
              { 27144, 10, -4 },
              { 3025, 10, -3 },
              { 26678, 10, -4 },
              { 93015, 10, -4 },
              { 2, 10, 0 },
              { 49105, 10, -4 },
              { 29056, 10, -4 },
              { 29056, 10, -4 },
              { 64915, 10, -4 },
              { 15027, 10, -4 },
              { 15027, 10, -4 },
              { 64915, 10, -4 },
              { 5278, 10, -3 },
              { 31896, 10, -4 },
              { 81115, 10, -4 },
              { 89215, 10, -4 },
              { 41961, 10, -4 },
              { 21077, 10, -4 },
              { 30504, 10, -4 },
              { 32148, 10, -4 },
              { 93015, 10, -4 },
              { 99215, 10, -4 },
              { 93015, 10, -4 },
              { 15385, 10, -4 },
              { 15859, 10, -4 },
              { 24615, 10, -4 }
            },
            y {
              { 3861, 10, -4 },
              { 40797, 10, -4 },
              { -23848, 10, -4 },
              { 18476, 10, -4 },
              { 15429, 10, -4 },
              { 23476, 10, -4 },
              { 28476, 10, -4 },
              { 31524, 10, -4 },
              { 23476, 10, -4 },
              { 5924, 10, -4 },
              { 13476, 10, -4 },
              { 33476, 10, -4 },
              { -1519, 10, -4 },
              { 32136, 10, -4 },
              { 18476, 10, -4 },
              { 28476, 10, -4 },
              { 14816, 10, -4 },
              { 32136, 10, -4 },
              { -11025, 10, -4 },
              { 543, 10, -4 },
              { 14816, 10, -4 },
              { 23476, 10, -4 },
              { -18468, 10, -4 },
              { -69, 10, -2 },
              { -16405, 10, -4 },
              { -33354, 10, -4 },
              { 40797, 10, -4 },
              { -40797, 10, -4 },
              { 37417, 10, -4 },
              { 7276, 10, -4 },
              { 39676, 10, -4 },
              { 37506, 10, -4 },
              { 15376, 10, -4 },
              { 31576, 10, -4 },
              { 9447, 10, -4 },
              { -12303, 10, -4 },
              { 6436, 10, -4 },
              { 9447, 10, -4 },
              { 23476, 10, -4 },
              { -24361, 10, -4 },
              { -5622, 10, -4 },
              { -38233, 10, -4 },
              { -30433, 10, -4 },
              { 34597, 10, -4 },
              { 40797, 10, -4 },
              { 46997, 10, -4 },
              { -36656, 10, -4 },
              { -45411, 10, -4 },
              { -44937, 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,
                5,
                6,
                7,
                7,
                9,
                9,
                11,
                12,
                13,
                13,
                14,
                15,
                17,
                18,
                19,
                20,
                21,
                23,
                24
              },
              aid2 {
                5,
                7,
                11,
                6,
                8,
                8,
                12,
                14,
                17,
                15,
                16,
                19,
                20,
                18,
                16,
                21,
                22,
                23,
                24,
                22,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 516, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371E07A30000000000000000000000000000001600000003C60
8000000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B47744008288203722
2008D821BE6CD80C26F2C4B5BB863928E4C011C8E98798DDF3DEA0000100000000004000020000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-ethoxyphenyl)-[2-(3-methoxyphenyl)indolizin-3-yl]methan
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-ethoxyphenyl)-[2-(3-methoxyphenyl)-3-indolizinyl]methan
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-ethoxyphenyl)-[2-(3-methoxyphenyl)indolizin-3-yl]methan
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-ethoxyphenyl)-[2-(3-methoxyphenyl)indolizin-3-yl]methan
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(4-ethoxyphenyl)-[2-(3-methoxyphenyl)indolizin-3-yl]methan
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[2-(3-methoxyphenyl)indolizin-3-yl]-p-phenetyl-methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C24H21NO3/c1-3-28-20-12-10-17(11-13-20)24(26)23-2
2(16-19-8-4-5-14-25(19)23)18-7-6-9-21(15-18)27-2/h4-16H,3H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OFHOREHGXGEDTB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 61, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "371.15214353"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H21NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "371.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC(=CC=C4)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC(=CC=C4)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 399, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "371.15214353"
      }
    },
    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
    }
  }
}