PC-Compound ::= {
  id {
    id cid 8079
  },
  atoms {
    aid {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
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      15,
      16
    },
    element {
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      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      1,
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
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    },
    aid2 {
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      15,
      16
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        15,
        16
      },
      conformers {
        {
          x {
            { 6964, 10, -4 },
            { -7059, 10, -4 },
            { 14853, 10, -4 },
            { -14851, 10, -4 },
            { 6721, 10, -4 },
            { -6628, 10, -4 },
            { 6205, 10, -4 },
            { 12373, 10, -4 },
            { -6303, 10, -4 },
            { -12535, 10, -4 },
            { 23597, 10, -4 },
            { 18605, 10, -4 },
            { -23593, 10, -4 },
            { -18604, 10, -4 },
            { 12038, 10, -4 },
            { -11873, 10, -4 }
          },
          y {
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            { -12475, 10, -4 },
            { -85, 10, -4 },
            { 27, 10, -4 },
            { 12505, 10, -4 },
            { 12555, 10, -4 },
            { -12901, 10, -4 },
            { -21536, 10, -4 },
            { -12847, 10, -4 },
            { -21442, 10, -4 },
            { 936, 10, -4 },
            { -1328, 10, -4 },
            { 1112, 10, -4 },
            { -1189, 10, -4 },
            { 21959, 10, -4 },
            { 22049, 10, -4 }
          },
          z {
            { -3007, 10, -4 },
            { 301, 10, -3 },
            { 115, 10, -3 },
            { -1155, 10, -4 },
            { 597, 10, -4 },
            { -595, 10, -4 },
            { -13951, 10, -4 },
            { 107, 10, -4 },
            { 13954, 10, -4 },
            { -101, 10, -4 },
            { -5376, 10, -4 },
            { 11378, 10, -4 },
            { 5364, 10, -4 },
            { -11386, 10, -4 },
            { 1161, 10, -4 },
            { -1154, 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 "00001F8F00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { -38811, 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 { 5074, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
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                "20096714 4 16320910703045346154",
                "21040471 1 18410010996580429317"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 12348, 10, -2 },
                { 166, 10, -2 },
                { 166, 10, -2 },
                { 65, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
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                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { -4, 10, -2 },
                { 1, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 236039, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 737, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
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          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"
      },
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        "15 0.15",
        "16 0.15",
        "3 0.14",
        "4 0.14",
        "5 -0.29",
        "6 -0.29"
      }
    },
    {
      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 { 8, 10, -1 }
    },
    {
      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 {
        "1",
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      }
    }
  },
  count {
    heavy-atom 6,
    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
  }
}