PC-Compounds ::= {
  {
    id {
      id cid 70620656
    },
    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
      },
      element {
        cl,
        o,
        o,
        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,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        43,
        9,
        41,
        9,
        5,
        6,
        7,
        9,
        8,
        25,
        26,
        10,
        12,
        11,
        13,
        14,
        15,
        16,
        27,
        17,
        28,
        18,
        29,
        19,
        30,
        22,
        31,
        23,
        32,
        20,
        33,
        21,
        34,
        20,
        35,
        21,
        36,
        37,
        38,
        24,
        39,
        24,
        40,
        42
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 85217, 10, -4 },
              { 59017, 10, -4 },
              { 59017, 10, -4 },
              { 44017, 10, -4 },
              { 34017, 10, -4 },
              { 44017, 10, -4 },
              { 44017, 10, -4 },
              { 2462, 10, -3 },
              { 54017, 10, -4 },
              { 52677, 10, -4 },
              { 35357, 10, -4 },
              { 35357, 10, -4 },
              { 52677, 10, -4 },
              { 22884, 10, -4 },
              { 1696, 10, -3 },
              { 52677, 10, -4 },
              { 35357, 10, -4 },
              { 35357, 10, -4 },
              { 52677, 10, -4 },
              { 44017, 10, -4 },
              { 44017, 10, -4 },
              { 13486, 10, -4 },
              { 7563, 10, -4 },
              { 5826, 10, -4 },
              { 29762, 10, -4 },
              { 35094, 10, -4 },
              { 58046, 10, -4 },
              { 29987, 10, -4 },
              { 29987, 10, -4 },
              { 58046, 10, -4 },
              { 27633, 10, -4 },
              { 18036, 10, -4 },
              { 58046, 10, -4 },
              { 29987, 10, -4 },
              { 29987, 10, -4 },
              { 58046, 10, -4 },
              { 44017, 10, -4 },
              { 44017, 10, -4 },
              { 1241, 10, -3 },
              { 2813, 10, -4 },
              { 65217, 10, -4 },
              { 0, 10, 0 },
              { 95217, 10, -4 }
            },
            y {
              { 337, 10, -2 },
              { 2754, 10, -3 },
              { 4486, 10, -3 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 262, 10, -2 },
              { 462, 10, -2 },
              { 3962, 10, -3 },
              { 362, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 49468, 10, -4 },
              { 33192, 10, -4 },
              { 112, 10, -2 },
              { 612, 10, -2 },
              { 112, 10, -2 },
              { 612, 10, -2 },
              { 62, 10, -2 },
              { 662, 10, -2 },
              { 52888, 10, -4 },
              { 36612, 10, -4 },
              { 46461, 10, -4 },
              { 3169, 10, -3 },
              { 42306, 10, -4 },
              { 243, 10, -2 },
              { 481, 10, -2 },
              { 243, 10, -2 },
              { 481, 10, -2 },
              { 53454, 10, -4 },
              { 27086, 10, -4 },
              { 81, 10, -2 },
              { 643, 10, -2 },
              { 81, 10, -2 },
              { 643, 10, -2 },
              { 0, 10, 0 },
              { 724, 10, -2 },
              { 58994, 10, -4 },
              { 32627, 10, -4 },
              { 2754, 10, -3 },
              { 48581, 10, -4 },
              { 337, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                8,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                22,
                23
              },
              aid2 {
                10,
                12,
                11,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                22,
                23,
                20,
                21,
                20,
                21,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 353, 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 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 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 '00000371E07830000400000000000000000000000000000000003060
C0000000000000015000001A00000800000E00809800300880000200880220D208000200002000
0008880100008808203280151080600024C00108880788C8E08F80000000000000000000000000
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 "2,2,3-triphenylpropanoic 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 "2,2,3-triphenylpropanoic 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 "2,2,3-triphenylpropanoic 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 "2,2,3-triphenylpropanoic 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 "2,2,3-triphenylpropanoic 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 "2,2,3-triphenylpropionic 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/C21H18O2.ClH/c22-20(23)21(18-12-6-2-7-13-18,19-14
-8-3-9-15-19)16-17-10-4-1-5-11-17;/h1-15H,16H2,(H,22,23);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QLNWCHFBKSJLLG-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 "338.1073575"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H19ClO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "338.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.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 { 373, 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 "338.1073575"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}