PC-Compounds ::= {
  {
    id {
      id cid 8021
    },
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        2,
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        6,
        7,
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        9,
        10,
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        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
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      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -4, 10, -4 },
              { 12002, 10, -4 },
              { -11999, 10, -4 },
              { 24556, 10, -4 },
              { -24555, 10, -4 },
              { 12202, 10, -4 },
              { 12132, 10, -4 },
              { -12131, 10, -4 },
              { -12199, 10, -4 },
              { -4, 10, -4 },
              { 24895, 10, -4 },
              { 25058, 10, -4 },
              { 33469, 10, -4 },
              { -25059, 10, -4 },
              { -24899, 10, -4 },
              { -33465, 10, -4 }
            },
            y {
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              { 5076, 10, -4 },
              { 5073, 10, -4 },
              { -3483, 10, -4 },
              { -348, 10, -3 },
              { 11597, 10, -4 },
              { 1147, 10, -3 },
              { 11462, 10, -4 },
              { 11602, 10, -4 },
              { -9224, 10, -4 },
              { -9963, 10, -4 },
              { -9813, 10, -4 },
              { 2872, 10, -4 },
              { -9804, 10, -4 },
              { -9967, 10, -4 },
              { 2878, 10, -4 }
            },
            z {
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              { -1, 10, -4 },
              { 4, 10, -4 },
              { 33, 10, -4 },
              { 3, 10, -3 },
              { -8814, 10, -4 },
              { 8903, 10, -4 },
              { 8912, 10, -4 },
              { -8804, 10, -4 },
              { -8282, 10, -4 },
              { 8856, 10, -4 },
              { -8891, 10, -4 },
              { 166, 10, -4 },
              { -8898, 10, -4 },
              { 8849, 10, -4 },
              { 167, 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 "00001F5500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -81099, 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 { 10148, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "29004967 10 16271931514545657006",
                  "5460574 1 9223232944460240128"
                }
              },
              {
                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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                  { 77, 10, -2 },
                  { 6, 10, -1 },
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                  { 0, 10, 0 },
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                  { 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 { 159604, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 691, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              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 "2012.02.08"
            },
            value ivec {
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              5,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "2 0.27",
          "3 0.27"
        }
      },
      {
        urn {
          label "Count",
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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",
          "1 1 cation",
          "1 1 donor"
        }
      }
    },
    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
    }
  }
}