PC-Compounds ::= {
  {
    id {
      id cid 141455
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8
      },
      element {
        s,
        s,
        s,
        s,
        n,
        n,
        n,
        n
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4
      },
      aid2 {
        5,
        6,
        7,
        8,
        5,
        7,
        6,
        8
      },
      order {
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8
        },
        conformers {
          {
            x {
              { -19608, 10, -4 },
              { 19616, 10, -4 },
              { -54, 10, -4 },
              { 68, 10, -4 },
              { -13169, 10, -4 },
              { -13043, 10, -4 },
              { 13066, 10, -4 },
              { 13125, 10, -4 }
            },
            y {
              { -405, 10, -4 },
              { -276, 10, -4 },
              { 17125, 10, -4 },
              { -20118, 10, -4 },
              { 13259, 10, -4 },
              { -11502, 10, -4 },
              { 13336, 10, -4 },
              { -1142, 10, -3 }
            },
            z {
              { -3578, 10, -4 },
              { -3569, 10, -4 },
              { 7271, 10, -4 },
              { -2629, 10, -4 },
              { -3043, 10, -4 },
              { 4304, 10, -4 },
              { -3061, 10, -4 },
              { 4305, 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 "0002288F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 187491, 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 { 0, 10, 0 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "18185500 45 17906729198441201629",
                  "20651381 6 17979354166222543991",
                  "21040471 1 18266174122422154108",
                  "23235685 24 18266740181905634404",
                  "241688 4 16897646784195696362",
                  "66348 1 18410292518780531860"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16011, 10, -2 },
                  { 246, 10, -2 },
                  { 229, 10, -2 },
                  { 8, 10, -1 },
                  { 0, 10, 0 },
                  { 19, 10, -2 },
                  { 3, 10, -2 },
                  { -3, 10, -2 },
                  { -36, 10, -2 },
                  { 0, 10, 0 },
                  { 22, 10, -2 },
                  { 0, 10, 0 },
                  { -7, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 270696, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1085, 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 {
              1,
              4,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        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 { 4, 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 {
          "0"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}