PC-Compounds ::= {
  {
    id {
      id cid 7933
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
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        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        3,
        4,
        4,
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        5,
        6,
        7,
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      },
      order {
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        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
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        },
        conformers {
          {
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              { -23353, 10, -4 },
              { -1216, 10, -3 },
              { 448, 10, -4 },
              { -13295, 10, -4 },
              { 1192, 10, -3 },
              { -1822, 10, -4 },
              { 10785, 10, -4 },
              { 1319, 10, -4 },
              { -23088, 10, -4 },
              { -2707, 10, -4 },
              { 19636, 10, -4 },
              { -20717, 10, -4 }
            },
            y {
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              { -1205, 10, -3 },
              { -4309, 10, -4 },
              { -10278, 10, -4 },
              { 9593, 10, -4 },
              { -2344, 10, -4 },
              { 17526, 10, -4 },
              { 11558, 10, -4 },
              { -21119, 10, -4 },
              { 14301, 10, -4 },
              { 28351, 10, -4 },
              { 17867, 10, -4 },
              { -21413, 10, -4 }
            },
            z {
              { 4, 10, -4 },
              { 4, 10, -4 },
              { -3, 10, -4 },
              { -4, 10, -4 },
              { 0, 10, 0 },
              { -4, 10, -4 },
              { 2, 10, -4 },
              { 1, 10, -4 },
              { -3, 10, -4 },
              { 2, 10, -4 },
              { 5, 10, -4 },
              { 4, 10, -4 },
              { 4, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00001EFD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1605, 10, -2 }
              },
              {
                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"
                },
                value slist {
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                  "16714656 1 18194405485373327524",
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                  "21040471 1 17762055445705590820",
                  "23552423 10 18260271828393628422",
                  "241688 4 18409166597399086920",
                  "2748010 2 18410568509094775988",
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                }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 171, 10, -2 },
                  { 61, 10, -2 },
                  { 134, 10, -2 },
                  { 39, 10, -2 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
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              },
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 324494, 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 { 951, 10, -1 }
              }
            }
          }
        },
        data {
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            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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        }
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 10, 0 }
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      {
        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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          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    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 3
    }
  }
}