PC-Compounds ::= {
  {
    id {
      id cid 8894
    },
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        2,
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        4,
        5,
        6,
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      element {
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        c,
        h,
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        h,
        h,
        h,
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        h,
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      }
    },
    bonds {
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        2,
        2,
        2,
        2,
        3,
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        3,
        4,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
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        type {
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          computed,
          units-angstroms
        },
        aid {
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -13754, 10, -4 },
              { 14623, 10, -4 },
              { 7054, 10, -4 },
              { 7043, 10, -4 },
              { -7476, 10, -4 },
              { -7489, 10, -4 },
              { 15836, 10, -4 },
              { 24671, 10, -4 },
              { 7376, 10, -4 },
              { 119, 10, -2 },
              { 11879, 10, -4 },
              { 7369, 10, -4 },
              { -13007, 10, -4 },
              { -8267, 10, -4 },
              { -8287, 10, -4 },
              { -13027, 10, -4 }
            },
            y {
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              { 6, 10, -4 },
              { -12532, 10, -4 },
              { 12539, 10, -4 },
              { -11849, 10, -4 },
              { 11843, 10, -4 },
              { 5, 10, -4 },
              { 12, 10, -4 },
              { -13265, 10, -4 },
              { -2147, 10, -3 },
              { 2148, 10, -3 },
              { 13278, 10, -4 },
              { -20437, 10, -4 },
              { -12126, 10, -4 },
              { 12125, 10, -4 },
              { 20423, 10, -4 }
            },
            z {
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              { 2102, 10, -4 },
              { -215, 10, -3 },
              { -2146, 10, -4 },
              { 2371, 10, -4 },
              { 2366, 10, -4 },
              { 13004, 10, -4 },
              { -2262, 10, -4 },
              { -1309, 10, -3 },
              { 1915, 10, -4 },
              { 1925, 10, -4 },
              { -13086, 10, -4 },
              { -1563, 10, -4 },
              { 13303, 10, -4 },
              { 13298, 10, -4 },
              { -1575, 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 "000022BE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 37336, 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"
                },
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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 {
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                  { 158, 10, -2 },
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                  { -1, 10, -2 },
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                  { 0, 10, 0 },
                  { 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 { 221141, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 729, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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              name "RMSD",
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              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,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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        }
      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 12, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "2",
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          "6 1 2 3 4 5 6 rings"
        }
      }
    },
    count {
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      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
    }
  }
}