PC-Compounds ::= {
  {
    id {
      id cid 11666
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6
      },
      element {
        cl,
        cl,
        cl,
        cl,
        s,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5
      },
      aid2 {
        6,
        6,
        6,
        5,
        6
      },
      order {
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6
        },
        conformers {
          {
            x {
              { 4307, 10, -4 },
              { 4777, 10, -4 },
              { 20235, 10, -4 },
              { -251, 10, -2 },
              { -9018, 10, -4 },
              { 4799, 10, -4 }
            },
            y {
              { 10653, 10, -4 },
              { 99, 10, -2 },
              { -9203, 10, -4 },
              { 57, 10, -3 },
              { -11909, 10, -4 },
              { -11, 10, -4 }
            },
            z {
              { 14335, 10, -4 },
              { -1488, 10, -3 },
              { 482, 10, -4 },
              { -13, 10, -4 },
              { 8, 10, -3 },
              { -3, 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 "00002D9200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 17585, 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 { 0, 10, 0 }
              },
              {
                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 17896033256674167935",
                  "20096714 4 17460041888272516271",
                  "24536 1 17753037582173745367",
                  "29004967 10 17603311435794919146",
                  "5084963 1 18334294288502338699",
                  "5943 1 14454963952557984392"
                }
              },
              {
                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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                  { 264, 10, -2 },
                  { 14, 10, -1 },
                  { 137, 10, -2 },
                  { 127, 10, -2 },
                  { 7, 10, -2 },
                  { -5, 10, -2 },
                  { 62, 10, -2 },
                  { 2, 10, -2 },
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                  { 3, 10, -2 },
                  { -34, 10, -2 },
                  { -73, 10, -2 },
                  { -2, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 197287, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1006, 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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          "1 -0.29",
          "2 -0.29",
          "3 -0.29",
          "4 -0.07",
          "5 -0.16",
          "6 1.1"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          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 {
          "0"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}