PC-Compounds ::= {
  {
    id {
      id cid 7361
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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      },
      element {
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        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
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        5,
        5,
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      },
      order {
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        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
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          10,
          11,
          12,
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        },
        conformers {
          {
            x {
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              { 24574, 10, -4 },
              { 2677, 10, -4 },
              { 17077, 10, -4 },
              { -7353, 10, -4 },
              { -1919, 10, -3 },
              { -1555, 10, -3 },
              { 2011, 10, -3 },
              { 19634, 10, -4 },
              { -6295, 10, -4 },
              { -29131, 10, -4 },
              { -20955, 10, -4 },
              { 33976, 10, -4 }
            },
            y {
              { 10026, 10, -4 },
              { 3228, 10, -4 },
              { -2636, 10, -4 },
              { -4114, 10, -4 },
              { -11624, 10, -4 },
              { -3994, 10, -4 },
              { 9113, 10, -4 },
              { -14614, 10, -4 },
              { -29, 10, -3 },
              { -2234, 10, -3 },
              { -7595, 10, -4 },
              { 18465, 10, -4 },
              { 1959, 10, -4 }
            },
            z {
              { -2322, 10, -4 },
              { 5278, 10, -4 },
              { -192, 10, -3 },
              { -4436, 10, -4 },
              { 875, 10, -4 },
              { 2281, 10, -4 },
              { 243, 10, -4 },
              { -3854, 10, -4 },
              { -14368, 10, -4 },
              { 1793, 10, -4 },
              { 4501, 10, -4 },
              { 276, 10, -4 },
              { 3143, 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 "00001CC100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2174, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 203, 10, -1 }
              },
              {
                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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                  "20096714 4 18267870471237275095",
                  "21040471 1 18191595150742917565",
                  "23552423 10 18114472162565742222",
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                  "369184 2 18261664935153081946",
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                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 111, 10, -2 },
                  { 67, 10, -2 },
                  { 119, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
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                  { -33, 10, -2 },
                  { -33, 10, -2 },
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                  { 1, 10, -1 },
                  { 1, 10, -2 },
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 269665, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 786, 10, -1 }
              }
            }
          }
        },
        data {
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            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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            }
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        }
      }
    },
    props {
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        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 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 {
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          "1 2 donor",
          "5 1 3 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}