PC-Compound ::= {
  id {
    id cid 84468
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7
    },
    element {
      f,
      f,
      f,
      o,
      o,
      c,
      c
    },
    charge {
      {
        aid 4,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6
    },
    aid2 {
      6,
      6,
      6,
      7,
      7,
      7
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7
      },
      conformers {
        {
          x {
            { 10442, 10, -4 },
            { 10486, 10, -4 },
            { 10842, 10, -4 },
            { -14323, 10, -4 },
            { -14476, 10, -4 },
            { 6034, 10, -4 },
            { -9004, 10, -4 }
          },
          y {
            { -12703, 10, -4 },
            { 6221, 10, -4 },
            { 6402, 10, -4 },
            { -11417, 10, -4 },
            { 11419, 10, -4 },
            { 32, 10, -4 },
            { 46, 10, -4 }
          },
          z {
            { -37, 10, -4 },
            { 11091, 10, -4 },
            { -10873, 10, -4 },
            { -66, 10, -4 },
            { -54, 10, -4 },
            { -2, 10, -3 },
            { -4, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "000149F400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 59823, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 15278, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "137420 1 14650688098948948286",
                "20096714 4 18041576740519515685",
                "21015797 1 9943539487284503951",
                "21040471 1 18338797797671632357",
                "24536 1 18113896074248950367",
                "5943 1 10971302337961488072"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 1105, 10, -1 },
                { 17, 10, -1 },
                { 116, 10, -2 },
                { 82, 10, -2 },
                { 31, 10, -2 },
                { 19, 10, -2 },
                { 1, 10, -2 },
                { -1, 10, -2 },
                { -1, 10, -2 },
                { 18, 10, -2 },
                { 0, 10, 0 },
                { -31, 10, -2 },
                { -18, 10, -2 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 216225, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 664, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            1
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "7",
        "1 -0.34",
        "2 -0.34",
        "3 -0.34",
        "4 -0.9",
        "5 -0.9",
        "6 0.91",
        "7 0.91"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 1, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "3",
        "1 4 acceptor",
        "1 5 acceptor",
        "3 4 5 7 anion"
      }
    }
  },
  count {
    heavy-atom 7,
    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
  }
}