PC-Compounds ::= {
  {
    id {
      id cid 13697754
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        9,
        27,
        24,
        45,
        24,
        27,
        6,
        8,
        12,
        7,
        10,
        9,
        11,
        9,
        13,
        16,
        17,
        18,
        19,
        15,
        29,
        14,
        30,
        15,
        24,
        31,
        20,
        32,
        21,
        33,
        22,
        34,
        23,
        35,
        25,
        36,
        25,
        37,
        26,
        38,
        26,
        39,
        40,
        41,
        28,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 72579, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 56116, 10, -4 },
              { 6001, 10, -3 },
              { 69473, 10, -4 },
              { 75309, 10, -4 },
              { 6001, 10, -3 },
              { 69473, 10, -4 },
              { 72579, 10, -4 },
              { 85309, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 65901, 10, -4 },
              { 82364, 10, -4 },
              { 90309, 10, -4 },
              { 90309, 10, -4 },
              { 69007, 10, -4 },
              { 85471, 10, -4 },
              { 100309, 10, -4 },
              { 100309, 10, -4 },
              { 3403, 10, -3 },
              { 78792, 10, -4 },
              { 105309, 10, -4 },
              { 65901, 10, -4 },
              { 69007, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 59834, 10, -4 },
              { 86505, 10, -4 },
              { 87209, 10, -4 },
              { 87209, 10, -4 },
              { 64867, 10, -4 },
              { 91538, 10, -4 },
              { 103409, 10, -4 },
              { 103409, 10, -4 },
              { 80718, 10, -4 },
              { 111509, 10, -4 },
              { 74901, 10, -4 },
              { 70934, 10, -4 },
              { 63114, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 18584, 10, -4 },
              { 6031, 10, -4 },
              { 21031, 10, -4 },
              { 23965, 10, -4 },
              { -3969, 10, -4 },
              { -7016, 10, -4 },
              { 1031, 10, -4 },
              { 6031, 10, -4 },
              { 9078, 10, -4 },
              { -16521, 10, -4 },
              { 1031, 10, -4 },
              { -8969, 10, -4 },
              { 11031, 10, -4 },
              { 6031, 10, -4 },
              { -3969, 10, -4 },
              { -23965, 10, -4 },
              { -18584, 10, -4 },
              { -7629, 10, -4 },
              { 9691, 10, -4 },
              { -3347, 10, -3 },
              { -28089, 10, -4 },
              { -7629, 10, -4 },
              { 9691, 10, -4 },
              { 11031, 10, -4 },
              { -35532, 10, -4 },
              { 1031, 10, -4 },
              { 26027, 10, -4 },
              { 35532, 10, -4 },
              { -15169, 10, -4 },
              { 17231, 10, -4 },
              { -7069, 10, -4 },
              { -22686, 10, -4 },
              { -13969, 10, -4 },
              { -12998, 10, -4 },
              { 15061, 10, -4 },
              { -38084, 10, -4 },
              { -29367, 10, -4 },
              { -12998, 10, -4 },
              { 15061, 10, -4 },
              { -41425, 10, -4 },
              { 1031, 10, -4 },
              { 33606, 10, -4 },
              { 41425, 10, -4 },
              { 37458, 10, -4 },
              { 9131, 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 {
                5,
                5,
                5,
                6,
                7,
                8,
                8,
                10,
                10,
                11,
                11,
                12,
                13,
                14,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                6,
                8,
                12,
                7,
                9,
                9,
                13,
                16,
                17,
                18,
                19,
                15,
                14,
                15,
                20,
                21,
                22,
                23,
                25,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 567, 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 4
      },
      {
        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 1
      },
      {
        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 '00000371E07A38000000000000000000000000000001600000003C60
8000000000005801F400001E00000800000C0CC19E043ECEB30C1E00A80334F74C048288203562
2008D8213D6CD80E26F2C4B59B877B28E6C019D8F987BCECECCE80000000000000000000000000
000000000000000000'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 "1-acetoxy-2,3-diphenyl-indolizine-7-carboxylic acid"
      },
      {
        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 "1-acetyloxy-2,3-diphenyl-7-indolizinecarboxylic acid"
      },
      {
        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 "1-acetyloxy-2,3-diphenylindolizine-7-carboxylic acid"
      },
      {
        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 "1-acetyloxy-2,3-diphenylindolizine-7-carboxylic acid"
      },
      {
        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 "1-acetyloxy-2,3-diphenyl-indolizine-7-carboxylic acid"
      },
      {
        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 "1-acetoxy-2,3-diphenyl-indolizine-7-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H17NO4/c1-15(25)28-22-19-14-18(23(26)27)12-13-
24(19)21(17-10-6-3-7-11-17)20(22)16-8-4-2-5-9-16/h2-14H,1H3,(H,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "JTUJSJPKAQUNJR-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 { 51, 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 "371.11575802"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H17NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "371.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)OC1=C2C=C(C=CN2C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=O)OC1=C2C=C(C=CN2C(=C1C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O"
      },
      {
        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 { 68, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "371.11575802"
      }
    },
    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
    }
  }
}