PC-Compounds ::= {
  {
    id {
      id cid 12444286
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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      },
      element {
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        c,
        c,
        c,
        c,
        c,
        c,
        h,
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        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        3,
        3,
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        4,
        5,
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        12,
        13
      },
      order {
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        single,
        double,
        single,
        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,
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        },
        conformers {
          {
            x {
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              { 14207, 10, -4 },
              { 14224, 10, -4 },
              { 3855, 10, -4 },
              { 3894, 10, -4 },
              { -9396, 10, -4 },
              { -9362, 10, -4 },
              { 22871, 10, -4 },
              { 22901, 10, -4 },
              { 7472, 10, -4 },
              { 7535, 10, -4 },
              { -15873, 10, -4 },
              { -15819, 10, -4 }
            },
            y {
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              { -6723, 10, -4 },
              { 6688, 10, -4 },
              { -15195, 10, -4 },
              { 15185, 10, -4 },
              { -13207, 10, -4 },
              { 13229, 10, -4 },
              { -11946, 10, -4 },
              { 11887, 10, -4 },
              { -24284, 10, -4 },
              { 24265, 10, -4 },
              { -20765, 10, -4 },
              { 20802, 10, -4 }
            },
            z {
              { 5414, 10, -4 },
              { 2564, 10, -4 },
              { 2565, 10, -4 },
              { -2925, 10, -4 },
              { -2921, 10, -4 },
              { -2346, 10, -4 },
              { -2352, 10, -4 },
              { 6549, 10, -4 },
              { 6552, 10, -4 },
              { -7685, 10, -4 },
              { -7682, 10, -4 },
              { -6692, 10, -4 },
              { -6702, 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 "00BDE27E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 208966, 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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                  { 188, 10, -2 },
                  { 73, 10, -2 },
                  { 19, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
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                  { -1, 10, -2 },
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                  { 7, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 284009, 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 { 849, 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",
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              release "2010.05.05"
            },
            value ivec {
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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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          release "2012.01.18"
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        value fval { 2, 10, -1 }
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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 {
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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
    }
  }
}