PC-Compounds ::= {
  {
    id {
      id cid 8857
    },
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        2,
        3,
        4,
        5,
        6,
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        h,
        h,
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      }
    },
    bonds {
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        2,
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        3,
        3,
        4,
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      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          6,
          7,
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          11,
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        },
        conformers {
          {
            x {
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              { 12472, 10, -4 },
              { -1347, 10, -3 },
              { -26506, 10, -4 },
              { 9867, 10, -4 },
              { 20213, 10, -4 },
              { -12894, 10, -4 },
              { -12895, 10, -4 },
              { -35065, 10, -4 },
              { -27149, 10, -4 },
              { -27147, 10, -4 },
              { 19158, 10, -4 },
              { 19167, 10, -4 },
              { 30182, 10, -4 }
            },
            y {
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              { 12745, 10, -4 },
              { 4499, 10, -4 },
              { -3197, 10, -4 },
              { 789, 10, -4 },
              { -10053, 10, -4 },
              { 10804, 10, -4 },
              { 10807, 10, -4 },
              { 3609, 10, -4 },
              { -9687, 10, -4 },
              { -969, 10, -3 },
              { -16188, 10, -4 },
              { -16175, 10, -4 },
              { -5553, 10, -4 }
            },
            z {
              { -2, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 8943, 10, -4 },
              { -894, 10, -3 },
              { 2, 10, -4 },
              { -8795, 10, -4 },
              { 8794, 10, -4 },
              { -8982, 10, -4 },
              { 8994, 10, -4 },
              { -7, 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 "0000229900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 22216, 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"
                },
                value slist {
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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 107, 10, -2 },
                  { 58, 10, -2 },
                  { 146, 10, -2 },
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 197193, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 738, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              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 "2012.02.08"
            },
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              4,
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              7
            }
          }
        }
      }
    },
    props {
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          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
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      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "1",
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        }
      }
    },
    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
    }
  }
}