PC-Compound ::= {
  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,
      39,
      19,
      38,
      24,
      25,
      24,
      25,
      26,
      27,
      28,
      29,
      26,
      27,
      28,
      29,
      20,
      21,
      24,
      22,
      23,
      25,
      26,
      36,
      37,
      27,
      34,
      35,
      28,
      32,
      33,
      29,
      30,
      31
    },
    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 {
            { 63228, 10, -4 },
            { 61889, 10, -4 },
            { 2, 10, 0 },
            { 7896, 10, -3 },
            { 55567, 10, -4 },
            { 63228, 10, -4 },
            { 54568, 10, -4 },
            { 80549, 10, -4 },
            { 63228, 10, -4 },
            { 71888, 10, -4 },
            { 54817, 10, -4 },
            { 25, 10, -1 },
            { 22588, 10, -4 },
            { 88198, 10, -4 },
            { 45579, 10, -4 },
            { 35964, 10, -4 },
            { 29943, 10, -4 },
            { 71888, 10, -4 },
            { 45908, 10, -4 },
            { 7896, 10, -3 },
            { 61889, 10, -4 },
            { 4332, 10, -3 },
            { 40908, 10, -4 },
            { 71888, 10, -4 },
            { 54568, 10, -4 },
            { 7896, 10, -3 },
            { 54817, 10, -4 },
            { 34659, 10, -4 },
            { 31248, 10, -4 },
            { 46896, 10, -4 },
            { 40908, 10, -4 },
            { 44924, 10, -4 },
            { 4952, 10, -3 },
            { 56519, 10, -4 },
            { 63493, 10, -4 },
            { 8206, 10, -3 },
            { 84948, 10, -4 },
            { 57172, 10, -4 },
            { 84948, 10, -4 }
          },
          y {
            { -2284, 10, -4 },
            { 46858, 10, -4 },
            { -25695, 10, -4 },
            { 15645, 10, -4 },
            { -24872, 10, -4 },
            { 7716, 10, -4 },
            { -7284, 10, -4 },
            { 7716, 10, -4 },
            { -22284, 10, -4 },
            { 46858, 10, -4 },
            { 39787, 10, -4 },
            { -34355, 10, -4 },
            { -16036, 10, -4 },
            { 43614, 10, -4 },
            { 2596, 10, -3 },
            { -46858, 10, -4 },
            { -1121, 10, -4 },
            { 22716, 10, -4 },
            { -22284, 10, -4 },
            { 29787, 10, -4 },
            { 22716, 10, -4 },
            { -31944, 10, -4 },
            { -13624, 10, -4 },
            { 12716, 10, -4 },
            { -17284, 10, -4 },
            { 39787, 10, -4 },
            { 29787, 10, -4 },
            { -36944, 10, -4 },
            { -11036, 10, -4 },
            { -12019, 10, -4 },
            { -7424, 10, -4 },
            { -37932, 10, -4 },
            { -31944, 10, -4 },
            { 19616, 10, -4 },
            { 16727, 10, -4 },
            { 24418, 10, -4 },
            { 31392, 10, -4 },
            { -30861, 10, -4 },
            { 17249, 10, -4 }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 211, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 14
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371C0703C00000008000000000000000000000000000000000000
000000000000000000001A00000800000C44808000000800000200080000900802000000000000
000001400000010016000000004000052000010000CB26000A0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tricalcium;dicitrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tricalcium;2-hydroxypropane-1,2,3-tricarboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tricalcium;2-hydroxypropane-1,2,3-tricarboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tricalcium;2-oxidanylpropane-1,2,3-tricarboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tricalcium;dicitrate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*
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 "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "FNAQSUUGMSOBHW-UHFFFAOYSA-H"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 497894828, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C12H10Ca3O14"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 4984334, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      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 "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      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 "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 281, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 497894828, 10, -6 }
    }
  },
  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
  }
}