PC-Compounds ::= {
  {
    id {
      id cid 69058213
    },
    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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        15,
        20,
        17,
        22,
        17,
        29,
        48,
        29,
        7,
        8,
        11,
        10,
        12,
        9,
        13,
        10,
        14,
        17,
        15,
        30,
        16,
        31,
        18,
        32,
        19,
        33,
        16,
        34,
        19,
        35,
        36,
        21,
        37,
        38,
        23,
        24,
        28,
        39,
        40,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44,
        29,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 73991, 10, -4 },
              { 36613, 10, -4 },
              { 53934, 10, -4 },
              { 12022, 10, -3 },
              { 107304, 10, -4 },
              { 50274, 10, -4 },
              { 53364, 10, -4 },
              { 40274, 10, -4 },
              { 37183, 10, -4 },
              { 45274, 10, -4 },
              { 57123, 10, -4 },
              { 63518, 10, -4 },
              { 33424, 10, -4 },
              { 27029, 10, -4 },
              { 67328, 10, -4 },
              { 70547, 10, -4 },
              { 45274, 10, -4 },
              { 23219, 10, -4 },
              { 2, 10, 0 },
              { 8378, 10, -3 },
              { 90443, 10, -4 },
              { 36613, 10, -4 },
              { 87316, 10, -4 },
              { 100232, 10, -4 },
              { 93979, 10, -4 },
              { 106895, 10, -4 },
              { 103768, 10, -4 },
              { 27953, 10, -4 },
              { 110431, 10, -4 },
              { 55139, 10, -4 },
              { 65365, 10, -4 },
              { 35408, 10, -4 },
              { 25182, 10, -4 },
              { 76607, 10, -4 },
              { 19088, 10, -4 },
              { 1394, 10, -3 },
              { 89051, 10, -4 },
              { 8148, 10, -3 },
              { 42719, 10, -4 },
              { 38734, 10, -4 },
              { 81247, 10, -4 },
              { 102171, 10, -4 },
              { 9204, 10, -3 },
              { 112964, 10, -4 },
              { 31053, 10, -4 },
              { 22584, 10, -4 },
              { 24853, 10, -4 },
              { 124351, 10, -4 }
            },
            y {
              { -1066, 10, -3 },
              { 32946, 10, -4 },
              { 32946, 10, -4 },
              { -36406, 10, -4 },
              { -47946, 10, -4 },
              { 2558, 10, -4 },
              { 12068, 10, -4 },
              { 2558, 10, -4 },
              { 12068, 10, -4 },
              { 17946, 10, -4 },
              { -529, 10, -3 },
              { 14391, 10, -4 },
              { -529, 10, -3 },
              { 14391, 10, -4 },
              { -3203, 10, -4 },
              { 6704, 10, -4 },
              { 27946, 10, -4 },
              { -3203, 10, -4 },
              { 6704, 10, -4 },
              { -8619, 10, -4 },
              { -16076, 10, -4 },
              { 42946, 10, -4 },
              { -25574, 10, -4 },
              { -14034, 10, -4 },
              { -33032, 10, -4 },
              { -21492, 10, -4 },
              { -3099, 10, -3 },
              { 47946, 10, -4 },
              { -38447, 10, -4 },
              { -11164, 10, -4 },
              { 20309, 10, -4 },
              { -11164, 10, -4 },
              { 20309, 10, -4 },
              { 8016, 10, -4 },
              { -7826, 10, -4 },
              { 8016, 10, -4 },
              { -5353, 10, -4 },
              { -2861, 10, -4 },
              { 41869, 10, -4 },
              { 48772, 10, -4 },
              { -2684, 10, -3 },
              { -8145, 10, -4 },
              { -38921, 10, -4 },
              { -20226, 10, -4 },
              { 53315, 10, -4 },
              { 51046, 10, -4 },
              { 42577, 10, -4 },
              { -41029, 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
              },
              aid1 {
                6,
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                9,
                11,
                12,
                13,
                14,
                15,
                18,
                21,
                21,
                23,
                24,
                25,
                26
              },
              aid2 {
                7,
                8,
                11,
                10,
                12,
                9,
                13,
                10,
                14,
                15,
                16,
                18,
                19,
                16,
                19,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 588, 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 5
      },
      {
        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 7
      },
      {
        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
8000000000005801FC00001E00000800000C0CE19E063ECEF30C1E00A80334F74C048288203562
2008D8213F6CD80E26FAC4B59B8779A8E6C011D8F9C7BCC8F08EC0000000000200008000000000
040000000000000000'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-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]ben
zoic 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-[(10-ethoxycarbonyl-7-pyrido[1,2-a]indolyl)oxymethyl]ben
zoic 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-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]ben
zoic 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-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]ben
zoic 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-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]ben
zoic 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-[(10-carbethoxypyrid[1,2-a]indol-7-yl)oxymethyl]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/C23H19NO5/c1-2-28-23(27)21-18-5-3-4-6-19(18)24-13
-17(11-12-20(21)24)29-14-15-7-9-16(10-8-15)22(25)26/h3-13H,2,14H2,1H3,(H,25,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MDKXFCZPLYFSKO-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 { 5, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "389.12632271"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H19NO5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "389.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=C2C=CC(=CN2C3=CC=CC=C31)OCC4=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 "CCOC(=O)C1=C2C=CC(=CN2C3=CC=CC=C31)OCC4=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 { 772, 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 "389.12632271"
      }
    },
    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
    }
  }
}