PC-Compounds ::= {
  {
    id {
      id cid 67164
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
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      },
      element {
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        c,
        c,
        c,
        c,
        h,
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        h,
        h,
        h,
        h,
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        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
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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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          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -17104, 10, -4 },
              { 14409, 10, -4 },
              { 7766, 10, -4 },
              { 7778, 10, -4 },
              { -6431, 10, -4 },
              { -6419, 10, -4 },
              { 7877, 10, -4 },
              { 13646, 10, -4 },
              { 13665, 10, -4 },
              { 7891, 10, -4 },
              { -6455, 10, -4 },
              { -10772, 10, -4 },
              { -10751, 10, -4 },
              { -6443, 10, -4 },
              { 24063, 10, -4 }
            },
            y {
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              { 7, 10, -4 },
              { 12118, 10, -4 },
              { -12112, 10, -4 },
              { 13707, 10, -4 },
              { -13713, 10, -4 },
              { 12436, 10, -4 },
              { 20735, 10, -4 },
              { -20723, 10, -4 },
              { -12432, 10, -4 },
              { 14192, 10, -4 },
              { 2305, 10, -3 },
              { -23059, 10, -4 },
              { -14199, 10, -4 },
              { 11, 10, -4 }
            },
            z {
              { -2534, 10, -4 },
              { 2242, 10, -4 },
              { -2599, 10, -4 },
              { -2597, 10, -4 },
              { 2744, 10, -4 },
              { 2743, 10, -4 },
              { -13569, 10, -4 },
              { 773, 10, -4 },
              { 778, 10, -4 },
              { -13567, 10, -4 },
              { 13689, 10, -4 },
              { -956, 10, -4 },
              { -958, 10, -4 },
              { 13688, 10, -4 },
              { -1053, 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 "0001065C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 12143, 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"
                },
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                  "21040471 1 18194117653729065181"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 174, 10, -2 },
                  { 69, 10, -2 },
                  { 28, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
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                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { 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 { 214841, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 805, 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 "2012.02.08"
            },
            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"
        },
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        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 12, 10, -1 }
      },
      {
        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 {
          "3",
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          "1 2 donor",
          "6 1 2 3 4 5 6 rings"
        }
      }
    },
    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
    }
  }
}