PC-Compound ::= {
  id {
    id cid 10962
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
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    },
    element {
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      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      2,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5
    },
    aid2 {
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      7,
      5,
      8,
      9,
      10,
      11,
      12,
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      14
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      conformers {
        {
          x {
            { 29536, 10, -4 },
            { -784, 10, -4 },
            { -13984, 10, -4 },
            { 11166, 10, -4 },
            { -25934, 10, -4 },
            { -383, 10, -4 },
            { -388, 10, -4 },
            { -14621, 10, -4 },
            { -14397, 10, -4 },
            { 10891, 10, -4 },
            { 10724, 10, -4 },
            { -25998, 10, -4 },
            { -35259, 10, -4 },
            { -2577, 10, -3 }
          },
          y {
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            { 2826, 10, -4 },
            { -4891, 10, -4 },
            { -6693, 10, -4 },
            { 4509, 10, -4 },
            { 9121, 10, -4 },
            { 9573, 10, -4 },
            { -11416, 10, -4 },
            { -11327, 10, -4 },
            { -13317, 10, -4 },
            { -13034, 10, -4 },
            { 10897, 10, -4 },
            { -1219, 10, -4 },
            { 1094, 10, -3 }
          },
          z {
            { 76, 10, -4 },
            { -226, 10, -4 },
            { -14, 10, -4 },
            { 44, 10, -4 },
            { 12, 10, -3 },
            { -9204, 10, -4 },
            { 842, 10, -3 },
            { -88, 10, -2 },
            { 885, 10, -3 },
            { -868, 10, -3 },
            { 897, 10, -3 },
            { -8769, 10, -4 },
            { 255, 10, -4 },
            { 8976, 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 "00002AD200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { -18157, 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 { 10149, 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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              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 11483, 10, -2 },
                { 484, 10, -2 },
                { 9, 10, -1 },
                { 68, 10, -2 },
                { 66, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { -103, 10, -2 },
                { -3, 10, -2 },
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                { 0, 10, 0 },
                { 17, 10, -2 },
                { -2, 10, -2 },
                { 0, 10, 0 }
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            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 17368, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 863, 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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            7,
            2,
            3,
            5,
            4
          }
        }
      }
    }
  },
  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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      }
    },
    {
      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 { 2, 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 1 hydrophobe",
        "1 5 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 5,
    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
  }
}