PC-Compounds ::= {
  {
    id {
      id cid 19754318
    },
    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,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        37,
        38,
        38,
        40
      },
      aid2 {
        79,
        16,
        24,
        23,
        39,
        78,
        39,
        8,
        9,
        10,
        19,
        21,
        27,
        11,
        41,
        42,
        12,
        43,
        44,
        13,
        45,
        46,
        14,
        47,
        48,
        15,
        49,
        50,
        16,
        51,
        52,
        17,
        53,
        54,
        18,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        20,
        23,
        22,
        26,
        22,
        28,
        65,
        25,
        29,
        32,
        29,
        33,
        34,
        35,
        31,
        66,
        30,
        67,
        68,
        31,
        39,
        69,
        36,
        70,
        36,
        71,
        37,
        72,
        38,
        73,
        74,
        40,
        75,
        40,
        76,
        77
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { 66889, 10, -4 },
              { 71921, 10, -4 },
              { 114633, 10, -4 },
              { 66298, 10, -4 },
              { 57638, 10, -4 },
              { 38994, 10, -4 },
              { 92279, 10, -4 },
              { 32315, 10, -4 },
              { 35887, 10, -4 },
              { 48779, 10, -4 },
              { 2253, 10, -3 },
              { 26102, 10, -4 },
              { 55457, 10, -4 },
              { 15852, 10, -4 },
              { 22995, 10, -4 },
              { 65242, 10, -4 },
              { 6067, 10, -4 },
              { 1321, 10, -3 },
              { 101741, 10, -4 },
              { 107577, 10, -4 },
              { 92279, 10, -4 },
              { 101741, 10, -4 },
              { 104848, 10, -4 },
              { 81706, 10, -4 },
              { 98169, 10, -4 },
              { 117577, 10, -4 },
              { 83619, 10, -4 },
              { 83619, 10, -4 },
              { 88384, 10, -4 },
              { 74958, 10, -4 },
              { 74958, 10, -4 },
              { 84812, 10, -4 },
              { 101276, 10, -4 },
              { 122577, 10, -4 },
              { 122577, 10, -4 },
              { 94598, 10, -4 },
              { 132577, 10, -4 },
              { 132577, 10, -4 },
              { 66298, 10, -4 },
              { 137577, 10, -4 },
              { 30003, 10, -4 },
              { 37579, 10, -4 },
              { 42025, 10, -4 },
              { 36093, 10, -4 },
              { 46466, 10, -4 },
              { 54042, 10, -4 },
              { 24843, 10, -4 },
              { 17267, 10, -4 },
              { 19964, 10, -4 },
              { 25896, 10, -4 },
              { 5777, 10, -3 },
              { 50194, 10, -4 },
              { 13539, 10, -4 },
              { 21115, 10, -4 },
              { 29134, 10, -4 },
              { 23201, 10, -4 },
              { 6293, 10, -3 },
              { 70506, 10, -4 },
              { 7345, 10, -4 },
              { 0, 10, 0 },
              { 4788, 10, -4 },
              { 14489, 10, -4 },
              { 7144, 10, -4 },
              { 11932, 10, -4 },
              { 103667, 10, -4 },
              { 83619, 10, -4 },
              { 83619, 10, -4 },
              { 86458, 10, -4 },
              { 69589, 10, -4 },
              { 80672, 10, -4 },
              { 107343, 10, -4 },
              { 119477, 10, -4 },
              { 119477, 10, -4 },
              { 96524, 10, -4 },
              { 135677, 10, -4 },
              { 135677, 10, -4 },
              { 143777, 10, -4 },
              { 60929, 10, -4 },
              { 76889, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 54324, 10, -4 },
              { 63023, 10, -4 },
              { 102638, 10, -4 },
              { 87638, 10, -4 },
              { 43562, 10, -4 },
              { 77638, 10, -4 },
              { 36119, 10, -4 },
              { 53068, 10, -4 },
              { 415, 10, -2 },
              { 38182, 10, -4 },
              { 5513, 10, -3 },
              { 48943, 10, -4 },
              { 30739, 10, -4 },
              { 64635, 10, -4 },
              { 46881, 10, -4 },
              { 32801, 10, -4 },
              { 66697, 10, -4 },
              { 74591, 10, -4 },
              { 82638, 10, -4 },
              { 87638, 10, -4 },
              { 90686, 10, -4 },
              { 65086, 10, -4 },
              { 52262, 10, -4 },
              { 57643, 10, -4 },
              { 82638, 10, -4 },
              { 72638, 10, -4 },
              { 92638, 10, -4 },
              { 59705, 10, -4 },
              { 87638, 10, -4 },
              { 77638, 10, -4 },
              { 42757, 10, -4 },
              { 48137, 10, -4 },
              { 91298, 10, -4 },
              { 73978, 10, -4 },
              { 40694, 10, -4 },
              { 91298, 10, -4 },
              { 73978, 10, -4 },
              { 92638, 10, -4 },
              { 82638, 10, -4 },
              { 30367, 10, -4 },
              { 32843, 10, -4 },
              { 53941, 10, -4 },
              { 59264, 10, -4 },
              { 35748, 10, -4 },
              { 38224, 10, -4 },
              { 43934, 10, -4 },
              { 41458, 10, -4 },
              { 54256, 10, -4 },
              { 48933, 10, -4 },
              { 54696, 10, -4 },
              { 5222, 10, -3 },
              { 24986, 10, -4 },
              { 27462, 10, -4 },
              { 65508, 10, -4 },
              { 70832, 10, -4 },
              { 41128, 10, -4 },
              { 43605, 10, -4 },
              { 38867, 10, -4 },
              { 34079, 10, -4 },
              { 26734, 10, -4 },
              { 72764, 10, -4 },
              { 67976, 10, -4 },
              { 6063, 10, -3 },
              { 96579, 10, -4 },
              { 66438, 10, -4 },
              { 98838, 10, -4 },
              { 65598, 10, -4 },
              { 74538, 10, -4 },
              { 38142, 10, -4 },
              { 46859, 10, -4 },
              { 96668, 10, -4 },
              { 68608, 10, -4 },
              { 34801, 10, -4 },
              { 96668, 10, -4 },
              { 68608, 10, -4 },
              { 82638, 10, -4 },
              { 105738, 10, -4 },
              { 0, 10, 0 }
            },
            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 {
                7,
                7,
                7,
                19,
                20,
                21,
                21,
                24,
                24,
                25,
                25,
                26,
                26,
                27,
                28,
                30,
                32,
                33,
                34,
                35,
                37,
                38
              },
              aid2 {
                19,
                21,
                27,
                20,
                22,
                22,
                28,
                29,
                32,
                29,
                33,
                34,
                35,
                31,
                30,
                31,
                36,
                36,
                37,
                38,
                40,
                40
              }
            }
          }
        }
      }
    },
    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 { 746, 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 2
      },
      {
        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 15
      },
      {
        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 '00000371F07F38000400000000000000000000000001600000003C60
8000000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C008288203722
2008D821BE6CD80C26F2C4B5BB867928E6C011C8F987BED9F39E80000100000000000000020000
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 "3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine
-7-carboxylic acid;hydrochloride"
      },
      {
        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 "3-[[3-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl
-7-indolizinecarboxylic acid;hydrochloride"
      },
      {
        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 "3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-
7-carboxylic acid;hydrochloride"
      },
      {
        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 "3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-
7-carboxylic acid;hydrochloride"
      },
      {
        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 "3-[3-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-ind
olizine-7-carboxylic acid;hydrochloride"
      },
      {
        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 "3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine
-7-carboxylic acid;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C33H38N2O4.ClH/c1-3-5-17-34(18-6-4-2)19-11-21-39-
29-15-10-14-26(23-29)32(36)31-30(25-12-8-7-9-13-25)24-28-22-27(33(37)38)16-20-
35(28)31;/h7-10,12-16,20,22-24H,3-6,11,17-19,21H2,1-2H3,(H,37,38);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IHSUCMGPSNKIHA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "562.2598354"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C33H39ClN2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "563.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)
O)C4=CC=CC=C4.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)
O)C4=CC=CC=C4.Cl"
      },
      {
        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 { 712, 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 "562.2598354"
      }
    },
    count {
      heavy-atom 40,
      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 2,
      tautomers -1
    }
  }
}