PC-Compounds ::= {
  {
    id {
      id cid 70548667
    },
    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
      },
      element {
        ca,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 2,
          value -1
        },
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        22,
        23,
        22,
        23,
        8,
        16,
        22,
        32,
        9,
        17,
        23,
        33,
        10,
        12,
        11,
        13,
        18,
        34,
        19,
        35,
        20,
        36,
        21,
        37,
        18,
        20,
        24,
        19,
        21,
        25,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        26,
        48,
        27,
        49,
        28,
        29,
        30,
        31,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 8,
        top 16,
        bottom 22,
        below 32,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 9,
        top 17,
        bottom 23,
        below 33,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 97942, 10, -4 },
              { 3732, 10, -3 },
              { 97942, 10, -4 },
              { 2866, 10, -3 },
              { 106603, 10, -4 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 68671, 10, -4 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 23291, 10, -4 },
              { 66592, 10, -4 },
              { 5135, 10, -3 },
              { 57741, 10, -4 },
              { 49272, 10, -4 },
              { 51541, 10, -4 },
              { 3176, 10, -3 },
              { 23291, 10, -4 },
              { 2556, 10, -3 },
              { 94651, 10, -4 },
              { 23291, 10, -4 },
              { 80622, 10, -4 },
              { 5135, 10, -3 },
              { 103312, 10, -4 },
              { 4269, 10, -3 },
              { 109703, 10, -4 },
              { 111972, 10, -4 },
              { 103503, 10, -4 },
              { 92382, 10, -4 },
              { 83913, 10, -4 },
              { 86182, 10, -4 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { 75, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { 175, 10, -2 },
              { -125, 10, -2 },
              { 325, 10, -2 },
              { -125, 10, -2 },
              { 375, 10, -2 },
              { -225, 10, -2 },
              { 325, 10, -2 },
              { -275, 10, -2 },
              { 475, 10, -2 },
              { -275, 10, -2 },
              { 475, 10, -2 },
              { -425, 10, -2 },
              { 375, 10, -2 },
              { -75, 10, -2 },
              { 375, 10, -2 },
              { -375, 10, -2 },
              { 525, 10, -2 },
              { -375, 10, -2 },
              { 225, 10, -2 },
              { -75, 10, -2 },
              { 525, 10, -2 },
              { -525, 10, -2 },
              { 625, 10, -2 },
              { -575, 10, -2 },
              { 675, 10, -2 },
              { 675, 10, -2 },
              { -675, 10, -2 },
              { -525, 10, -2 },
              { 294, 10, -2 },
              { -63, 10, -2 },
              { 263, 10, -2 },
              { -244, 10, -2 },
              { 506, 10, -2 },
              { -244, 10, -2 },
              { 42869, 10, -4 },
              { 406, 10, -2 },
              { 32131, 10, -4 },
              { -2131, 10, -4 },
              { -44, 10, -2 },
              { -12869, 10, -4 },
              { 344, 10, -2 },
              { -406, 10, -2 },
              { 587, 10, -2 },
              { -406, 10, -2 },
              { 494, 10, -2 },
              { -556, 10, -2 },
              { 62131, 10, -4 },
              { 706, 10, -2 },
              { 72869, 10, -4 },
              { 72869, 10, -4 },
              { 706, 10, -2 },
              { 62131, 10, -4 },
              { -675, 10, -2 },
              { -737, 10, -2 },
              { -675, 10, -2 },
              { -47131, 10, -4 },
              { -494, 10, -2 },
              { -57869, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                7,
                8,
                8,
                9,
                9,
                10,
                11,
                12,
                13,
                14,
                14,
                15,
                15
              },
              aid2 {
                16,
                17,
                10,
                12,
                11,
                13,
                18,
                19,
                20,
                21,
                18,
                20,
                19,
                21
              }
            }
          }
        }
      }
    },
    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 { 238, 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 0
      },
      {
        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 4
      },
      {
        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 '00000371E07838000000080000000000000000000000000000003060
00000000000000014000001A00000000000D00809800320880000000880220D208000200002000
0008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000
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 "calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate"
      },
      {
        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 "calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[4-(2-methylprop-1-enyl)phenyl]propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[4-(2-methylprop-1-enyl)phenyl]propionate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/2C13H16O2.Ca/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(
14)15;/h2*4-8,10H,1-3H3,(H,14,15);/q;;+2/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KBCPQYBKDCVWPN-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "446.1770003"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C26H30CaO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "446.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].CC(C1=CC=C(C=C1)C=C(C)C)
C(=O)[O-].[Ca+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C1=CC=C(C=C1)C=C(C)C)C(=O)[O-].CC(C1=CC=C(C=C1)C=C(C)C)
C(=O)[O-].[Ca+2]"
      },
      {
        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 { 803, 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 "446.1770003"
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 3,
      tautomers -1
    }
  }
}