PC-Compounds ::= {
  {
    id {
      id cid 11795578
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
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      },
      element {
        o,
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        c,
        c,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
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        18,
        19,
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        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        10,
        20,
        9,
        4,
        6,
        11,
        5,
        9,
        7,
        8,
        7,
        10,
        32,
        16,
        33,
        34,
        12,
        14,
        15,
        35,
        13,
        18,
        17,
        19,
        15,
        36,
        37,
        38,
        39,
        40,
        21,
        23,
        22,
        41,
        24,
        42,
        25,
        43,
        44,
        22,
        45,
        46,
        26,
        47,
        26,
        48,
        27,
        28,
        49,
        29,
        50,
        30,
        51,
        31,
        52,
        31,
        53,
        54
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
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          7,
          8,
          9,
          10,
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          12,
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          33,
          34,
          35,
          36,
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          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 52462, 10, -4 },
              { 9349, 10, -3 },
              { 75138, 10, -4 },
              { 76169, 10, -4 },
              { 67091, 10, -4 },
              { 65354, 10, -4 },
              { 6042, 10, -3 },
              { 65029, 10, -4 },
              { 84829, 10, -4 },
              { 62247, 10, -4 },
              { 81817, 10, -4 },
              { 84829, 10, -4 },
              { 9349, 10, -3 },
              { 68925, 10, -4 },
              { 7871, 10, -3 },
              { 55524, 10, -4 },
              { 9349, 10, -3 },
              { 76169, 10, -4 },
              { 102429, 10, -4 },
              { 49355, 10, -4 },
              { 84829, 10, -4 },
              { 76169, 10, -4 },
              { 102429, 10, -4 },
              { 11149, 10, -3 },
              { 3957, 10, -3 },
              { 11149, 10, -3 },
              { 36464, 10, -4 },
              { 32892, 10, -4 },
              { 26678, 10, -4 },
              { 23107, 10, -4 },
              { 2, 10, 0 },
              { 54257, 10, -4 },
              { 71226, 10, -4 },
              { 65902, 10, -4 },
              { 87884, 10, -4 },
              { 66999, 10, -4 },
              { 82851, 10, -4 },
              { 5745, 10, -3 },
              { 49631, 10, -4 },
              { 53598, 10, -4 },
              { 708, 10, -2 },
              { 102357, 10, -4 },
              { 49561, 10, -4 },
              { 55493, 10, -4 },
              { 84829, 10, -4 },
              { 708, 10, -2 },
              { 102357, 10, -4 },
              { 116847, 10, -4 },
              { 116847, 10, -4 },
              { 40604, 10, -4 },
              { 34818, 10, -4 },
              { 24752, 10, -4 },
              { 18966, 10, -4 },
              { 13933, 10, -4 }
            },
            y {
              { -17864, 10, -4 },
              { 5652, 10, -4 },
              { -4235, 10, -4 },
              { 5652, 10, -4 },
              { 9704, 10, -4 },
              { -6297, 10, -4 },
              { 2333, 10, -4 },
              { 19489, 10, -4 },
              { 10652, 10, -4 },
              { -15802, 10, -4 },
              { -11678, 10, -4 },
              { 20652, 10, -4 },
              { 25652, 10, -4 },
              { -23245, 10, -4 },
              { -21183, 10, -4 },
              { 22595, 10, -4 },
              { 35652, 10, -4 },
              { 25652, 10, -4 },
              { 20306, 10, -4 },
              { -2737, 10, -3 },
              { 40652, 10, -4 },
              { 35652, 10, -4 },
              { 40999, 10, -4 },
              { 25444, 10, -4 },
              { -29432, 10, -4 },
              { 35861, 10, -4 },
              { -38937, 10, -4 },
              { -21989, 10, -4 },
              { -40999, 10, -4 },
              { -24051, 10, -4 },
              { -33556, 10, -4 },
              { 3003, 10, -4 },
              { 19694, 10, -4 },
              { 25627, 10, -4 },
              { -10399, 10, -4 },
              { -29138, 10, -4 },
              { -25798, 10, -4 },
              { 28488, 10, -4 },
              { 24521, 10, -4 },
              { 16702, 10, -4 },
              { 22553, 10, -4 },
              { 14106, 10, -4 },
              { -33566, 10, -4 },
              { -28243, 10, -4 },
              { 46852, 10, -4 },
              { 38752, 10, -4 },
              { 47199, 10, -4 },
              { 22324, 10, -4 },
              { 38981, 10, -4 },
              { -43552, 10, -4 },
              { -16096, 10, -4 },
              { -46892, 10, -4 },
              { -19436, 10, -4 },
              { -34835, 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
              },
              aid1 {
                3,
                3,
                3,
                4,
                5,
                6,
                6,
                10,
                11,
                12,
                12,
                13,
                13,
                14,
                17,
                17,
                18,
                19,
                21,
                23,
                24,
                25,
                25,
                27,
                28,
                29,
                30
              },
              aid2 {
                4,
                6,
                11,
                5,
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                10,
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                15,
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                17,
                19,
                15,
                21,
                23,
                22,
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                22,
                26,
                26,
                27,
                28,
                29,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    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 { 6, 10, 2 }
      },
      {
        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
C1000000000058C1F400001E00000000000C0CE19E063EC6F30C1C00A803B47744048288203762
2008D821BF6CD80E26F2C4B5BB873928E4C011D8E987B8D9E39E80000200001000000000040000
200000000000000000'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)-(1-naphthyl)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)-(1-naphthalenyl)me
thanone"
      },
      {
        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)-naphthalen-1-ylmet
hanone"
      },
      {
        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)-naphthalen-1-ylmet
hanone"
      },
      {
        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)-naphthalen-1-yl-m
ethanone"
      },
      {
        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)-(1-naphthyl)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/C28H23NO2/c1-2-21-18-25-26(31-19-20-10-4-3-5-11-2
0)16-9-17-29(25)27(21)28(30)24-15-8-13-22-12-6-7-14-23(22)24/h3-18H,2,19H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WNOPEJAYEFWJKH-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 { 77, 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 "405.172878976"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C28H23NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "405.5"
      },
      {
        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=CC5=CC=CC=C
54"
      },
      {
        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=CC5=CC=CC=C
54"
      },
      {
        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 "405.172878976"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}