PC-Compounds ::= {
  {
    id {
      id cid 10694648
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
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        31,
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        34,
        35,
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        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        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,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        10,
        21,
        9,
        4,
        6,
        12,
        5,
        9,
        7,
        8,
        7,
        10,
        35,
        17,
        36,
        37,
        11,
        14,
        13,
        18,
        15,
        38,
        16,
        19,
        15,
        39,
        40,
        20,
        41,
        42,
        43,
        44,
        45,
        22,
        46,
        23,
        47,
        25,
        26,
        24,
        48,
        49,
        23,
        50,
        51,
        29,
        30,
        27,
        52,
        28,
        53,
        31,
        54,
        31,
        55,
        32,
        56,
        33,
        57,
        58,
        34,
        59,
        34,
        60,
        61
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 51871, 10, -4 },
              { 45981, 10, -4 },
              { 55443, 10, -4 },
              { 61279, 10, -4 },
              { 45981, 10, -4 },
              { 55443, 10, -4 },
              { 71279, 10, -4 },
              { 5855, 10, -3 },
              { 3732, 10, -3 },
              { 68335, 10, -4 },
              { 3732, 10, -3 },
              { 71441, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 64763, 10, -4 },
              { 76279, 10, -4 },
              { 75013, 10, -4 },
              { 81226, 10, -4 },
              { 6787, 10, -3 },
              { 2866, 10, -3 },
              { 84798, 10, -4 },
              { 87905, 10, -4 },
              { 2866, 10, -3 },
              { 77654, 10, -4 },
              { 61191, 10, -4 },
              { 80761, 10, -4 },
              { 64298, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 74083, 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 },
              { 60937, 10, -4 },
              { 59294, 10, -4 },
              { 81648, 10, -4 },
              { 79379, 10, -4 },
              { 7091, 10, -3 },
              { 73087, 10, -4 },
              { 83152, 10, -4 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 88939, 10, -4 },
              { 93972, 10, -4 },
              { 81795, 10, -4 },
              { 55124, 10, -4 },
              { 86828, 10, -4 },
              { 60157, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 76009, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { 25039, 10, -4 },
              { -19956, 10, -4 },
              { 39, 10, -4 },
              { -3008, 10, -4 },
              { 5039, 10, -4 },
              { 10039, 10, -4 },
              { 13087, 10, -4 },
              { 5039, 10, -4 },
              { -12513, 10, -4 },
              { 15039, 10, -4 },
              { -14575, 10, -4 },
              { -4961, 10, -4 },
              { -24081, 10, -4 },
              { 10039, 10, -4 },
              { 39, 10, -4 },
              { -31524, 10, -4 },
              { 137, 10, -2 },
              { -7132, 10, -4 },
              { -26143, 10, -4 },
              { -41029, 10, -4 },
              { 30039, 10, -4 },
              { -9195, 10, -4 },
              { -187, 10, -2 },
              { 40039, 10, -4 },
              { -43091, 10, -4 },
              { -48472, 10, -4 },
              { -52596, 10, -4 },
              { -57977, 10, -4 },
              { 45039, 10, -4 },
              { 45039, 10, -4 },
              { -60039, 10, -4 },
              { 55039, 10, -4 },
              { 55039, 10, -4 },
              { 60039, 10, -4 },
              { 1898, 10, -3 },
              { -1067, 10, -4 },
              { 2919, 10, -4 },
              { -11161, 10, -4 },
              { 13139, 10, -4 },
              { -3061, 10, -4 },
              { -26645, 10, -4 },
              { -34444, 10, -4 },
              { 106, 10, -2 },
              { 19069, 10, -4 },
              { 168, 10, -2 },
              { -1239, 10, -4 },
              { -32036, 10, -4 },
              { 31116, 10, -4 },
              { 24213, 10, -4 },
              { -458, 10, -3 },
              { -19978, 10, -4 },
              { -38476, 10, -4 },
              { -47193, 10, -4 },
              { -53875, 10, -4 },
              { -62592, 10, -4 },
              { 41939, 10, -4 },
              { 41939, 10, -4 },
              { -65932, 10, -4 },
              { 58139, 10, -4 },
              { 58139, 10, -4 },
              { 66239, 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 {
                3,
                3,
                3,
                4,
                5,
                6,
                6,
                10,
                11,
                11,
                12,
                13,
                14,
                18,
                19,
                20,
                20,
                22,
                24,
                24,
                25,
                26,
                27,
                28,
                29,
                30,
                32,
                33
              },
              aid2 {
                4,
                6,
                12,
                5,
                7,
                7,
                10,
                14,
                13,
                18,
                15,
                19,
                15,
                22,
                23,
                25,
                26,
                23,
                29,
                30,
                27,
                28,
                31,
                31,
                32,
                33,
                34,
                34
              }
            }
          }
        }
      }
    },
    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 { 637, 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 8
      },
      {
        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
C100000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B47744048288203762
2008D821BF6CD80E26F2C4B5BB873928E4C011D8E987B8D9E39E80000000001000000000000000
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)-(2-benzylphenyl)metha
none"
      },
      {
        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)-[2-(phenylmethyl)p
henyl]methanone"
      },
      {
        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-benzylphenyl)-(2-ethyl-8-phenylmethoxyindolizin-3-yl)me
thanone"
      },
      {
        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-benzylphenyl)-(2-ethyl-8-phenylmethoxyindolizin-3-yl)me
thanone"
      },
      {
        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)-[2-(phenylmethyl)
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)-(2-benzylphenyl)methano
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C31H27NO2/c1-2-25-21-28-29(34-22-24-14-7-4-8-15-2
4)18-11-19-32(28)30(25)31(33)27-17-10-9-16-26(27)20-23-12-5-3-6-13-23/h3-19,21
H,2,20,22H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MOLCGWXTTGQCPK-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 { 84, 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 "445.204179104"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C31H27NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "445.5"
      },
      {
        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=CC=C4CC5=CC
=CC=C5"
      },
      {
        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=C4CC5=CC
=CC=C5"
      },
      {
        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 "445.204179104"
      }
    },
    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
    }
  }
}