PC-Compound ::= {
  id {
    id cid 8449
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      cl,
      cl,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8
    },
    aid2 {
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      9,
      4,
      13,
      5,
      6,
      7,
      8,
      10,
      9,
      11,
      9,
      12
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      conformers {
        {
          x {
            { 19826, 10, -4 },
            { -32134, 10, -4 },
            { 24523, 10, -4 },
            { 11437, 10, -4 },
            { 783, 10, -3 },
            { 1571, 10, -4 },
            { -5642, 10, -4 },
            { -11902, 10, -4 },
            { -15508, 10, -4 },
            { 4228, 10, -4 },
            { -847, 10, -3 },
            { -19482, 10, -4 },
            { 25015, 10, -4 }
          },
          y {
            { -19714, 10, -4 },
            { -552, 10, -3 },
            { 9973, 10, -4 },
            { 6156, 10, -4 },
            { -7317, 10, -4 },
            { 16017, 10, -4 },
            { -10931, 10, -4 },
            { 12405, 10, -4 },
            { -107, 10, -3 },
            { 26555, 10, -4 },
            { -21437, 10, -4 },
            { 20196, 10, -4 },
            { 19687, 10, -4 }
          },
          z {
            { 4, 10, -4 },
            { 6, 10, -4 },
            { -1, 10, -4 },
            { 3, 10, -4 },
            { -3, 10, -4 },
            { 3, 10, -4 },
            { -5, 10, -4 },
            { -2, 10, -4 },
            { -5, 10, -4 },
            { 5, 10, -4 },
            { -5, 10, -4 },
            { 0, 10, 0 },
            { 2, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0000210100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 176727, 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 { 10148, 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 {
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                "20645477 70 18411412904788714927",
                "20871998 22 18198912400462788751",
                "21040471 1 17618223248613928001",
                "23235685 24 18264765630810349485",
                "23402655 69 18340188727927373669",
                "23552423 10 18261398780261542438",
                "241688 4 18192432965565530304",
                "2748010 2 18337948974483934437",
                "29004967 10 18334299811555851521",
                "5084963 1 18200589181570088747"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 18309, 10, -2 },
                { 353, 10, -2 },
                { 19, 10, -1 },
                { 62, 10, -2 },
                { 144, 10, -2 },
                { 3, 10, -2 },
                { 0, 10, 0 },
                { 108, 10, -2 },
                { 0, 10, 0 },
                { -84, 10, -2 },
                { 0, 10, 0 },
                { 3, 10, -2 },
                { 2, 10, -2 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 363973, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1108, 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 {
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        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "10 0.15",
        "11 0.15",
        "12 0.15",
        "13 0.45",
        "2 -0.18",
        "3 -0.53",
        "4 0.08",
        "5 0.18",
        "6 -0.15",
        "7 -0.15",
        "8 -0.15",
        "9 0.18"
      }
    },
    {
      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 { 0, 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 {
        "2",
        "1 3 donor",
        "6 4 5 6 7 8 9 rings"
      }
    }
  },
  count {
    heavy-atom 9,
    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 3
  }
}