PC-Compounds ::= {
  {
    id {
      id cid 7858
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      element {
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4
      },
      aid2 {
        2,
        10,
        3,
        5,
        6,
        4,
        7,
        8,
        9
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          10
        },
        conformers {
          {
            x {
              { -16866, 10, -4 },
              { -6492, 10, -4 },
              { 5993, 10, -4 },
              { 17364, 10, -4 },
              { -5357, 10, -4 },
              { -9503, 10, -4 },
              { 5734, 10, -4 },
              { 26117, 10, -4 },
              { 1815, 10, -3 },
              { -14343, 10, -4 }
            },
            y {
              { -3884, 10, -4 },
              { 5821, 10, -4 },
              { -52, 10, -3 },
              { -1417, 10, -4 },
              { 9776, 10, -4 },
              { 14038, 10, -4 },
              { -4584, 10, -4 },
              { -6133, 10, -4 },
              { 2496, 10, -4 },
              { -10887, 10, -4 }
            },
            z {
              { -862, 10, -4 },
              { -832, 10, -4 },
              { 434, 10, -3 },
              { -2646, 10, -4 },
              { -10975, 10, -4 },
              { 5733, 10, -4 },
              { 14416, 10, -4 },
              { 1688, 10, -4 },
              { -12729, 10, -4 },
              { -7125, 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 "00001EB200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 11363, 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 7925623414841192086",
                  "21015797 1 12102972674910408824",
                  "5460574 1 9079118860117113322"
                }
              },
              {
                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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                  { 72, 10, -2 },
                  { 67, 10, -2 },
                  { 3, 10, -2 },
                  { 5, 10, -2 },
                  { 3, 10, -2 },
                  { -27, 10, -2 },
                  { -25, 10, -2 },
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                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 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 { 127049, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 526, 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
            }
          }
        }
      }
    },
    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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          "10 0.4",
          "2 0.42",
          "3 -0.29",
          "4 -0.3",
          "7 0.15",
          "8 0.15",
          "9 0.15"
        }
      },
      {
        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 {
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          "1 1 donor",
          "1 4 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 4,
      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
    }
  }
}