PC-Compounds ::= {
  {
    id {
      id cid 13136
    },
    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
      },
      element {
        ca,
        ca,
        ca,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 2,
          value 2
        },
        {
          aid 3,
          value 2
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 10,
          value -1
        },
        {
          aid 11,
          value -1
        },
        {
          aid 12,
          value -1
        },
        {
          aid 13,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        18,
        38,
        19,
        39,
        24,
        25,
        24,
        25,
        26,
        27,
        28,
        29,
        26,
        27,
        28,
        29,
        20,
        21,
        24,
        22,
        23,
        25,
        26,
        30,
        31,
        27,
        32,
        33,
        28,
        34,
        35,
        29,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 88198, 10, -4 },
              { 4497, 10, -3 },
              { 4631, 10, -3 },
              { 52631, 10, -4 },
              { 29239, 10, -4 },
              { 5363, 10, -3 },
              { 4497, 10, -3 },
              { 4497, 10, -3 },
              { 2765, 10, -3 },
              { 83198, 10, -4 },
              { 8561, 10, -3 },
              { 3631, 10, -3 },
              { 53381, 10, -4 },
              { 72234, 10, -4 },
              { 78255, 10, -4 },
              { 2, 10, 0 },
              { 6262, 10, -3 },
              { 62291, 10, -4 },
              { 3631, 10, -3 },
              { 64879, 10, -4 },
              { 67291, 10, -4 },
              { 29239, 10, -4 },
              { 4631, 10, -3 },
              { 5363, 10, -3 },
              { 3631, 10, -3 },
              { 73539, 10, -4 },
              { 7695, 10, -3 },
              { 29239, 10, -4 },
              { 53381, 10, -4 },
              { 63274, 10, -4 },
              { 58679, 10, -4 },
              { 61302, 10, -4 },
              { 67291, 10, -4 },
              { 26139, 10, -4 },
              { 2325, 10, -3 },
              { 51679, 10, -4 },
              { 44705, 10, -4 },
              { 51027, 10, -4 },
              { 2325, 10, -3 }
            },
            y {
              { 25695, 10, -4 },
              { 2284, 10, -4 },
              { -46858, 10, -4 },
              { 24872, 10, -4 },
              { -15645, 10, -4 },
              { 7284, 10, -4 },
              { -7716, 10, -4 },
              { 22284, 10, -4 },
              { -7716, 10, -4 },
              { 34355, 10, -4 },
              { 16036, 10, -4 },
              { -46858, 10, -4 },
              { -39787, 10, -4 },
              { 46858, 10, -4 },
              { 1121, 10, -4 },
              { -43614, 10, -4 },
              { -2596, 10, -3 },
              { 22284, 10, -4 },
              { -22716, 10, -4 },
              { 31944, 10, -4 },
              { 13624, 10, -4 },
              { -29787, 10, -4 },
              { -22716, 10, -4 },
              { 17284, 10, -4 },
              { -12716, 10, -4 },
              { 36944, 10, -4 },
              { 11036, 10, -4 },
              { -39787, 10, -4 },
              { -29787, 10, -4 },
              { 37932, 10, -4 },
              { 31944, 10, -4 },
              { 12019, 10, -4 },
              { 7424, 10, -4 },
              { -24418, 10, -4 },
              { -31392, 10, -4 },
              { -19616, 10, -4 },
              { -16727, 10, -4 },
              { 30861, 10, -4 },
              { -17249, 10, -4 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 211, 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 "2021.10.14"
        },
        value ival 14
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 4
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C0703C000000080000000000000000000000000000000000
00000000000000000000001A00000800000C448080000008000002000800009008020000000000
00000001400000010016000000004000052000010000CB26000A00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "tricalcium;dicitrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "tricalcium;2-hydroxypropane-1,2,3-tricarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "tricalcium;2-hydroxypropane-1,2,3-tricarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "tricalcium;2-hydroxypropane-1,2,3-tricarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "tricalcium;2-oxidanylpropane-1,2,3-tricarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "tricalcium;dicitrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h
2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FNAQSUUGMSOBHW-UHFFFAOYSA-H"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "497.8948275"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H10Ca3O14"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "498.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)
[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)
[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Ca+2]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 281, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "497.8948275"
      }
    },
    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 5,
      tautomers -1
    }
  }
}