PC-Compounds ::= {
  {
    id {
      id cid 7861
    },
    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,
        3,
        5,
        6,
        7,
        4,
        8,
        9,
        10
      },
      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 {
              { 5506, 10, -4 },
              { 17483, 10, -4 },
              { -5272, 10, -4 },
              { -17717, 10, -4 },
              { 25641, 10, -4 },
              { 16695, 10, -4 },
              { 19902, 10, -4 },
              { -3097, 10, -4 },
              { -25852, 10, -4 },
              { -19956, 10, -4 }
            },
            y {
              { 5121, 10, -4 },
              { -2328, 10, -4 },
              { -2973, 10, -4 },
              { 179, 10, -4 },
              { 4751, 10, -4 },
              { -8861, 10, -4 },
              { -8192, 10, -4 },
              { -12536, 10, -4 },
              { -6832, 10, -4 },
              { 9778, 10, -4 }
            },
            z {
              { 712, 10, -4 },
              { -1202, 10, -4 },
              { 2071, 10, -4 },
              { -1581, 10, -4 },
              { -2937, 10, -4 },
              { -9963, 10, -4 },
              { 773, 10, -3 },
              { 6649, 10, -4 },
              { -9, 10, -3 },
              { -6101, 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 "00001EB500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 97932, 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 { 5074, 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 12540702530441595878",
                  "21015797 1 9797961978782051395",
                  "5460574 1 9295291637888483055"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 7645, 10, -2 },
                  { 239, 10, -2 },
                  { 68, 10, -2 },
                  { 62, 10, -2 },
                  { 13, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 10, -2 },
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                  { 2, 10, -2 },
                  { -1, 10, -2 },
                  { -2, 10, -2 },
                  { 2, 10, -2 },
                  { 3, 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 { 127016, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 532, 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
            }
          }
        }
      }
    },
    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 0.15",
          "2 0.28",
          "3 -0.07",
          "4 -0.3",
          "8 0.15",
          "9 0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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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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        }
      }
    },
    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
    }
  }
}