PC-Compounds ::= {
  {
    id {
      id cid 69707945
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        9,
        17,
        10,
        29,
        48,
        29,
        6,
        7,
        11,
        8,
        10,
        9,
        12,
        9,
        13,
        15,
        14,
        30,
        16,
        31,
        32,
        33,
        34,
        16,
        35,
        19,
        20,
        36,
        18,
        37,
        38,
        24,
        25,
        21,
        39,
        22,
        40,
        23,
        41,
        23,
        42,
        29,
        26,
        43,
        27,
        44,
        28,
        45,
        28,
        46,
        47
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 49889, 10, -4 },
              { 43211, 10, -4 },
              { 92136, 10, -4 },
              { 95708, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 2, 10, 0 },
              { 59674, 10, -4 },
              { 2, 10, 0 },
              { 43211, 10, -4 },
              { 46318, 10, -4 },
              { 66353, 10, -4 },
              { 62781, 10, -4 },
              { 76138, 10, -4 },
              { 72566, 10, -4 },
              { 79244, 10, -4 },
              { 39639, 10, -4 },
              { 56103, 10, -4 },
              { 42746, 10, -4 },
              { 59209, 10, -4 },
              { 52531, 10, -4 },
              { 8903, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 68819, 10, -4 },
              { 62619, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 37742, 10, -4 },
              { 39385, 10, -4 },
              { 64427, 10, -4 },
              { 5864, 10, -3 },
              { 80279, 10, -4 },
              { 74492, 10, -4 },
              { 33572, 10, -4 },
              { 60243, 10, -4 },
              { 38605, 10, -4 },
              { 65276, 10, -4 },
              { 54457, 10, -4 },
              { 98203, 10, -4 }
            },
            y {
              { 9089, 10, -4 },
              { -33459, 10, -4 },
              { -4377, 10, -3 },
              { -26821, 10, -4 },
              { -13463, 10, -4 },
              { -1651, 10, -3 },
              { -3463, 10, -4 },
              { -8463, 10, -4 },
              { -416, 10, -4 },
              { -26016, 10, -4 },
              { -18463, 10, -4 },
              { 1537, 10, -4 },
              { -8463, 10, -4 },
              { -13463, 10, -4 },
              { -28078, 10, -4 },
              { -3463, 10, -4 },
              { 16532, 10, -4 },
              { 26038, 10, -4 },
              { -20635, 10, -4 },
              { -37583, 10, -4 },
              { -22697, 10, -4 },
              { -39645, 10, -4 },
              { -32202, 10, -4 },
              { 33481, 10, -4 },
              { 281, 10, -2 },
              { 42986, 10, -4 },
              { 37605, 10, -4 },
              { 45048, 10, -4 },
              { -34264, 10, -4 },
              { -24663, 10, -4 },
              { 7737, 10, -4 },
              { -14663, 10, -4 },
              { -8463, 10, -4 },
              { -2263, 10, -4 },
              { -16563, 10, -4 },
              { -363, 10, -4 },
              { 19453, 10, -4 },
              { 11653, 10, -4 },
              { -14742, 10, -4 },
              { -42198, 10, -4 },
              { -18082, 10, -4 },
              { -45538, 10, -4 },
              { 32202, 10, -4 },
              { 23485, 10, -4 },
              { 47601, 10, -4 },
              { 38884, 10, -4 },
              { 50941, 10, -4 },
              { -45048, 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,
                7,
                8,
                11,
                12,
                14,
                15,
                15,
                18,
                18,
                19,
                20,
                21,
                22,
                24,
                25,
                26,
                27
              },
              aid2 {
                6,
                7,
                11,
                8,
                9,
                12,
                9,
                14,
                16,
                16,
                19,
                20,
                24,
                25,
                21,
                22,
                23,
                23,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 579, 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 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 "2021.05.07"
        },
        value binary '00000371E07A38000000000000000000000000000001600000003C60
8000000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C048288203762
2008D821BD6CD80E26F2C4B5BB877928E6C019D8F9879AC9F09E40000000000000008000000000
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 "4-(1-benzyloxy-2-methyl-indolizine-3-carbonyl)benzoic 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 "4-[(2-methyl-1-phenylmethoxy-3-indolizinyl)-oxomethyl]benz
oic 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 "4-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoic
 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 "4-(2-methyl-1-phenylmethoxyindolizine-3-carbonyl)benzoic
 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 "4-(2-methyl-1-phenylmethoxy-indolizin-3-yl)carbonylbenzoic
 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 "4-(1-benzoxy-2-methyl-indolizine-3-carbonyl)benzoic 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/C24H19NO4/c1-16-21(22(26)18-10-12-19(13-11-18)24(
27)28)25-14-6-5-9-20(25)23(16)29-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UQQJSMWHAWOUBR-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 { 55, 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 "385.13140809"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H19NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "385.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC=C(C=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 "CC1=C(N2C=CC=CC2=C1OCC3=CC=CC=C3)C(=O)C4=CC=C(C=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 "385.13140809"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}