PC-Compounds ::= {
  {
    id {
      id cid 880
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        5
      },
      aid2 {
        4,
        5,
        4,
        6,
        7,
        8,
        5,
        9
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
              { -4619, 10, -4 },
              { 18689, 10, -4 },
              { -17332, 10, -4 },
              { -4876, 10, -4 },
              { 8137, 10, -4 },
              { -17575, 10, -4 },
              { -17647, 10, -4 },
              { -26085, 10, -4 },
              { 726, 10, -3 }
            },
            y {
              { 13215, 10, -4 },
              { -412, 10, -4 },
              { -7303, 10, -4 },
              { 1006, 10, -4 },
              { -6506, 10, -4 },
              { -13608, 10, -4 },
              { -13471, 10, -4 },
              { -749, 10, -4 },
              { -17483, 10, -4 }
            },
            z {
              { 1, 10, -4 },
              { 5, 10, -4 },
              { 5, 10, -4 },
              { -7, 10, -4 },
              { -4, 10, -4 },
              { -8919, 10, -4 },
              { 9021, 10, -4 },
              { -85, 10, -4 },
              { -1, 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 "0000037000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 21777, 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 { 10155, 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 18343028812767445086",
                  "20096714 4 17905329524560734048",
                  "21015797 1 9727048972053722867",
                  "21040471 1 17834394523173046436",
                  "29004967 10 18336551619854112763",
                  "5460574 1 9295297135462628067",
                  "5943 1 14462037123675862777"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 205, 10, -2 },
                  { 107, 10, -2 },
                  { 58, 10, -2 },
                  { 21, 10, -2 },
                  { 28, 10, -2 },
                  { 0, 10, 0 },
                  { -49, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -1 },
                  { 0, 10, 0 },
                  { -3, 10, -2 },
                  { -3, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 163584, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 588, 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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              2,
              3,
              4
            }
          }
        }
      }
    },
    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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          "3 0.06",
          "4 0.51",
          "5 0.51",
          "9 0.06"
        }
      },
      {
        urn {
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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 {
          "2",
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          "1 2 acceptor"
        }
      }
    },
    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
    }
  }
}