PC-Compounds ::= {
  {
    id {
      id cid 70612499
    },
    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 {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        38,
        12,
        39,
        11,
        12,
        6,
        8,
        9,
        10,
        7,
        11,
        12,
        13,
        24,
        25,
        14,
        15,
        26,
        27,
        28,
        29,
        30,
        31,
        16,
        17,
        18,
        32,
        19,
        33,
        21,
        34,
        22,
        35,
        20,
        36,
        20,
        37,
        40,
        23,
        41,
        23,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 262, 10, -2 },
              { 3254, 10, -3 },
              { 262, 10, -2 },
              { 4986, 10, -3 },
              { 412, 10, -2 },
              { 412, 10, -2 },
              { 512, 10, -2 },
              { 412, 10, -2 },
              { 512, 10, -2 },
              { 32539, 10, -4 },
              { 312, 10, -2 },
              { 412, 10, -2 },
              { 5986, 10, -3 },
              { 3254, 10, -3 },
              { 4986, 10, -3 },
              { 59859, 10, -4 },
              { 6852, 10, -3 },
              { 3254, 10, -3 },
              { 4986, 10, -3 },
              { 412, 10, -2 },
              { 6852, 10, -3 },
              { 77181, 10, -4 },
              { 77181, 10, -4 },
              { 5595, 10, -3 },
              { 49595, 10, -4 },
              { 512, 10, -2 },
              { 574, 10, -2 },
              { 512, 10, -2 },
              { 2944, 10, -3 },
              { 2717, 10, -3 },
              { 35639, 10, -4 },
              { 2717, 10, -3 },
              { 5523, 10, -3 },
              { 5449, 10, -3 },
              { 6852, 10, -3 },
              { 2717, 10, -3 },
              { 5523, 10, -3 },
              { 2, 10, 0 },
              { 3254, 10, -3 },
              { 412, 10, -2 },
              { 6852, 10, -3 },
              { 8255, 10, -3 },
              { 8255, 10, -3 }
            },
            y {
              { 1806, 10, -3 },
              { 244, 10, -2 },
              { 74, 10, -3 },
              { 244, 10, -2 },
              { -6, 10, -2 },
              { 94, 10, -2 },
              { 94, 10, -2 },
              { -106, 10, -2 },
              { -6, 10, -2 },
              { -5599, 10, -4 },
              { 94, 10, -2 },
              { 194, 10, -2 },
              { 44, 10, -2 },
              { -156, 10, -2 },
              { -156, 10, -2 },
              { -5601, 10, -4 },
              { 94, 10, -2 },
              { -256, 10, -2 },
              { -256, 10, -2 },
              { -306, 10, -2 },
              { -106, 10, -2 },
              { 44, 10, -2 },
              { -56, 10, -2 },
              { 13385, 10, -4 },
              { 3411, 10, -4 },
              { -68, 10, -2 },
              { -6, 10, -2 },
              { 56, 10, -2 },
              { -229, 10, -4 },
              { -8699, 10, -4 },
              { -10969, 10, -4 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -87, 10, -2 },
              { 156, 10, -2 },
              { -287, 10, -2 },
              { -287, 10, -2 },
              { 1806, 10, -3 },
              { 306, 10, -2 },
              { -368, 10, -2 },
              { -168, 10, -2 },
              { 75, 10, -2 },
              { -87, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                21,
                22
              },
              aid2 {
                14,
                15,
                16,
                17,
                18,
                19,
                21,
                22,
                20,
                20,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 415, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000E00809800320880000200880220D208000200002000
0008880100008808203688111080600025A00008880788C8E08F80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-benzyl-2-(1-methyl-1-phenyl-ethyl)propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(phenylmethyl)-2-(2-phenylpropan-2-yl)propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-benzyl-2-(2-phenylpropan-2-yl)propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-benzyl-2-(2-phenylpropan-2-yl)propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(phenylmethyl)-2-(2-phenylpropan-2-yl)propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-benzyl-2-cumyl-malonic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H20O4/c1-18(2,15-11-7-4-8-12-15)19(16(20)21,17
(22)23)13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H,20,21)(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "AOVMIILTPIXHMA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 41, 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 "312.13615911"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H20O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "312.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)(C1=CC=CC=C1)C(CC2=CC=CC=C2)(C(=O)O)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)(C1=CC=CC=C1)C(CC2=CC=CC=C2)(C(=O)O)C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 746, 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 "312.13615911"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}