PC-Compounds ::= {
  {
    id {
      id cid 3085127
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6
      },
      element {
        p,
        o,
        o,
        h,
        h,
        h
      },
      isotope {
        {
          aid 4,
          value 2
        },
        {
          aid 5,
          value 2
        },
        {
          aid 6,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2
      },
      aid2 {
        2,
        3,
        4,
        5,
        6
      },
      order {
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6
        },
        conformers {
          {
            x {
              { 58, 10, -3 },
              { -13163, 10, -4 },
              { 12583, 10, -4 },
              { -1601, 10, -4 },
              { -1608, 10, -4 },
              { -14929, 10, -4 }
            },
            y {
              { 5958, 10, -4 },
              { -2778, 10, -4 },
              { -3181, 10, -4 },
              { 14459, 10, -4 },
              { 14489, 10, -4 },
              { -8743, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 11049, 10, -4 },
              { -11024, 10, -4 },
              { -7585, 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 "002F134700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -67609, 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 {
                  "139733 1 17834395996436662148",
                  "20096714 4 9079113366843580646",
                  "21015797 1 18053097620855152836"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 5385, 10, -2 },
                  { 149, 10, -2 },
                  { 78, 10, -2 },
                  { 58, 10, -2 },
                  { 1, 10, -1 },
                  { 15, 10, -2 },
                  { 0, 10, 0 },
                  { -32, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 4, 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 { 77473, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 413, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 1.04",
          "2 -0.77",
          "3 -0.7",
          "4 -0.04",
          "5 -0.04",
          "6 0.5"
        }
      },
      {
        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 { 0, 10, 0 }
      },
      {
        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 3,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 3,
      covalent-unit 1,
      tautomers 2
    }
  }
}