PC-Compounds ::= {
  {
    id {
      id cid 10832049
    },
    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
      },
      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,
        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,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        9,
        16,
        11,
        5,
        6,
        10,
        5,
        7,
        8,
        11,
        7,
        9,
        28,
        14,
        29,
        30,
        12,
        13,
        31,
        15,
        13,
        32,
        33,
        34,
        35,
        36,
        18,
        19,
        17,
        37,
        38,
        22,
        23,
        20,
        39,
        21,
        40,
        24,
        41,
        24,
        42,
        25,
        43,
        26,
        44,
        45,
        27,
        46,
        27,
        47,
        48
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 51871, 10, -4 },
              { 45981, 10, -4 },
              { 61279, 10, -4 },
              { 55443, 10, -4 },
              { 45981, 10, -4 },
              { 55443, 10, -4 },
              { 71279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 5855, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 76279, 10, -4 },
              { 68335, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 71441, 10, -4 },
              { 75013, 10, -4 },
              { 81226, 10, -4 },
              { 84798, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 87905, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 57369, 10, -4 },
              { 70202, 10, -4 },
              { 77105, 10, -4 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 23291, 10, -4 },
              { 81648, 10, -4 },
              { 79379, 10, -4 },
              { 7091, 10, -3 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 67301, 10, -4 },
              { 73087, 10, -4 },
              { 83152, 10, -4 },
              { 88939, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 93972, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { 8091, 10, -4 },
              { -36904, 10, -4 },
              { -16909, 10, -4 },
              { -11909, 10, -4 },
              { -19956, 10, -4 },
              { -6909, 10, -4 },
              { -3862, 10, -4 },
              { -11909, 10, -4 },
              { -1909, 10, -4 },
              { -21909, 10, -4 },
              { -29462, 10, -4 },
              { -6909, 10, -4 },
              { -16909, 10, -4 },
              { -3249, 10, -4 },
              { -31524, 10, -4 },
              { 13091, 10, -4 },
              { 23091, 10, -4 },
              { -41029, 10, -4 },
              { -24081, 10, -4 },
              { -43091, 10, -4 },
              { -26143, 10, -4 },
              { 28091, 10, -4 },
              { 28091, 10, -4 },
              { -35648, 10, -4 },
              { 38091, 10, -4 },
              { 38091, 10, -4 },
              { 43091, 10, -4 },
              { 2032, 10, -4 },
              { -18015, 10, -4 },
              { -1403, 10, -3 },
              { -28109, 10, -4 },
              { -3809, 10, -4 },
              { -20009, 10, -4 },
              { -6349, 10, -4 },
              { 2121, 10, -4 },
              { -149, 10, -4 },
              { 14168, 10, -4 },
              { 7265, 10, -4 },
              { -45644, 10, -4 },
              { -18187, 10, -4 },
              { -48984, 10, -4 },
              { -21528, 10, -4 },
              { 24991, 10, -4 },
              { 24991, 10, -4 },
              { -36927, 10, -4 },
              { 41191, 10, -4 },
              { 41191, 10, -4 },
              { 49291, 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,
                4,
                6,
                6,
                9,
                10,
                12,
                15,
                15,
                17,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                25,
                26
              },
              aid2 {
                5,
                6,
                10,
                5,
                7,
                7,
                9,
                12,
                13,
                13,
                18,
                19,
                22,
                23,
                20,
                21,
                24,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 481, 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 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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
8000000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B47744048288203762
2008D821BF6CD80E26F2C4B5BB873928E4C011D8E987B8D9E39E00000000000000000000000000
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 "(8-benzyloxy-2-ethyl-indolizin-3-yl)-phenyl-methanone"
      },
      {
        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 "(2-ethyl-8-phenylmethoxy-3-indolizinyl)-phenylmethanone"
      },
      {
        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 "(2-ethyl-8-phenylmethoxyindolizin-3-yl)-phenylmethanone"
      },
      {
        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 "(2-ethyl-8-phenylmethoxyindolizin-3-yl)-phenylmethanone"
      },
      {
        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 "(2-ethyl-8-phenylmethoxy-indolizin-3-yl)-phenyl-methanone"
      },
      {
        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 "(8-benzoxy-2-ethyl-indolizin-3-yl)-phenyl-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/C24H21NO2/c1-2-19-16-21-22(27-17-18-10-5-3-6-11-1
8)14-9-15-25(21)23(19)24(26)20-12-7-4-8-13-20/h3-16H,2,17H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KMBCACZPOVKEHE-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 { 64, 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 "355.157228913"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H21NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "355.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=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 "2021.10.14"
        },
        value fval { 307, 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 "355.157228913"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}