PC-Compounds ::= {
  {
    id {
      id cid 10546937
    },
    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,
        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,
        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,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        11,
        15,
        25,
        8,
        10,
        12,
        5,
        6,
        7,
        29,
        6,
        30,
        31,
        32,
        33,
        8,
        9,
        11,
        10,
        34,
        13,
        14,
        16,
        35,
        15,
        36,
        17,
        18,
        16,
        37,
        19,
        20,
        21,
        38,
        23,
        24,
        22,
        39,
        22,
        40,
        41,
        26,
        42,
        27,
        43,
        44,
        45,
        46,
        28,
        47,
        28,
        48,
        49
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 68335, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 71279, 10, -4 },
              { 79939, 10, -4 },
              { 79939, 10, -4 },
              { 61279, 10, -4 },
              { 55443, 10, -4 },
              { 55443, 10, -4 },
              { 45981, 10, -4 },
              { 5855, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 51871, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 54978, 10, -4 },
              { 42086, 10, -4 },
              { 64763, 10, -4 },
              { 48299, 10, -4 },
              { 35408, 10, -4 },
              { 38514, 10, -4 },
              { 71441, 10, -4 },
              { 6787, 10, -3 },
              { 2, 10, 0 },
              { 81226, 10, -4 },
              { 77654, 10, -4 },
              { 84333, 10, -4 },
              { 69674, 10, -4 },
              { 77819, 10, -4 },
              { 86045, 10, -4 },
              { 86045, 10, -4 },
              { 77819, 10, -4 },
              { 57369, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 4016, 10, -3 },
              { 50225, 10, -4 },
              { 29341, 10, -4 },
              { 34374, 10, -4 },
              { 69515, 10, -4 },
              { 63729, 10, -4 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 85367, 10, -4 },
              { 79581, 10, -4 },
              { 904, 10, -2 }
            },
            y {
              { -555, 10, -3 },
              { 24065, 10, -4 },
              { 9065, 10, -4 },
              { 14065, 10, -4 },
              { 9065, 10, -4 },
              { 19065, 10, -4 },
              { 14065, 10, -4 },
              { 6018, 10, -4 },
              { 22112, 10, -4 },
              { 19065, 10, -4 },
              { -3487, 10, -4 },
              { 4065, 10, -4 },
              { 24065, 10, -4 },
              { -1093, 10, -3 },
              { 19065, 10, -4 },
              { 9065, 10, -4 },
              { -20436, 10, -4 },
              { -8868, 10, -4 },
              { -22498, 10, -4 },
              { -27879, 10, -4 },
              { -16311, 10, -4 },
              { -25816, 10, -4 },
              { -15055, 10, -4 },
              { -32003, 10, -4 },
              { 34065, 10, -4 },
              { -17117, 10, -4 },
              { -34065, 10, -4 },
              { -26622, 10, -4 },
              { 20054, 10, -4 },
              { 3239, 10, -4 },
              { 7989, 10, -4 },
              { 20142, 10, -4 },
              { 24891, 10, -4 },
              { 28006, 10, -4 },
              { -2135, 10, -4 },
              { 30265, 10, -4 },
              { 5965, 10, -4 },
              { -2975, 10, -4 },
              { -33772, 10, -4 },
              { -15033, 10, -4 },
              { -30431, 10, -4 },
              { -9162, 10, -4 },
              { -36618, 10, -4 },
              { 34065, 10, -4 },
              { 40265, 10, -4 },
              { 34065, 10, -4 },
              { -12502, 10, -4 },
              { -39958, 10, -4 },
              { -27901, 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,
                7,
                7,
                9,
                10,
                12,
                13,
                14,
                14,
                15,
                17,
                18,
                19,
                19,
                20,
                21,
                23,
                24,
                26,
                27
              },
              aid2 {
                8,
                10,
                12,
                8,
                9,
                10,
                13,
                16,
                15,
                17,
                18,
                16,
                20,
                21,
                23,
                24,
                22,
                22,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 553, 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 5
      },
      {
        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 '00000371E07A30000000000000000000000018000001600000003C60
8000000000005801F400001E00000000000D0CC19E063EC6B30C1C00A803B47744008288203722
2008D821BE6CD80C26F2C4B5BB84312866C019C8E98798C9F09E80000000001000000000000000
200000000000000000'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-cyclopropyl-7-methoxy-indolizin-3-yl)-(2-phenylphenyl)m
ethanone"
      },
      {
        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-cyclopropyl-7-methoxy-3-indolizinyl)-(2-phenylphenyl)me
thanone"
      },
      {
        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-cyclopropyl-7-methoxyindolizin-3-yl)-(2-phenylphenyl)me
thanone"
      },
      {
        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-cyclopropyl-7-methoxyindolizin-3-yl)-(2-phenylphenyl)me
thanone"
      },
      {
        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-cyclopropyl-7-methoxy-indolizin-3-yl)-(2-phenylphenyl)m
ethanone"
      },
      {
        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-cyclopropyl-7-methoxy-indolizin-3-yl)-(2-phenylphenyl)m
ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C25H21NO2/c1-28-20-13-14-26-19(15-20)16-23(18-11-
12-18)24(26)25(27)22-10-6-5-9-21(22)17-7-3-2-4-8-17/h2-10,13-16,18H,11-12H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ILLHJKOPFBAUTC-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 { 67, 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 "367.157228913"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C25H21NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "367.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=CC(=C(N2C=C1)C(=O)C3=CC=CC=C3C4=CC=CC=C4)C5CC5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=CC(=C(N2C=C1)C(=O)C3=CC=CC=C3C4=CC=CC=C4)C5CC5"
      },
      {
        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 "367.157228913"
      }
    },
    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
    }
  }
}