PC-Compounds ::= {
  {
    id {
      id cid 3727
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        i,
        o,
        n,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        3,
        3,
        4,
        4,
        4
      },
      aid2 {
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        5,
        5,
        8,
        9,
        5,
        6,
        7
      },
      order {
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        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
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        },
        conformers {
          {
            x {
              { 22658, 10, -4 },
              { -11311, 10, -4 },
              { -11582, 10, -4 },
              { 6503, 10, -4 },
              { -6269, 10, -4 },
              { 6534, 10, -4 },
              { 6885, 10, -4 },
              { -20152, 10, -4 },
              { -7202, 10, -4 }
            },
            y {
              { 24, 10, -4 },
              { -11353, 10, -4 },
              { 11639, 10, -4 },
              { 307, 10, -4 },
              { -616, 10, -4 },
              { 9429, 10, -4 },
              { -8186, 10, -4 },
              { 12307, 10, -4 },
              { 20391, 10, -4 }
            },
            z {
              { 4781, 10, -4 },
              { 2389, 10, -4 },
              { 2509, 10, -4 },
              { -8841, 10, -4 },
              { -838, 10, -4 },
              { -14898, 10, -4 },
              { -1574, 10, -3 },
              { 79, 10, -2 },
              { -178, 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 "00000E8F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 63287, 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 { 15223, 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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                  "20096714 4 12751255713105406498",
                  "21040471 1 18194132814842333340",
                  "24536 1 18339346522872542004",
                  "5943 1 11139386114765487741"
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 104, 10, -2 },
                  { 88, 10, -2 },
                  { 155, 10, -2 },
                  { 2, 10, -2 },
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                  { 4, 10, -2 },
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                  { 22, 10, -2 },
                  { 0, 10, 0 },
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              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 166717, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 753, 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 {
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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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          "4 0.25",
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        }
      },
      {
        urn {
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          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 acceptor",
          "1 3 donor"
        }
      }
    },
    count {
      heavy-atom 5,
      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 2
    }
  }
}