PC-Compound ::= {
  id {
    id cid 31347
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15
    },
    element {
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      o,
      o,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7
    },
    aid2 {
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      3,
      4,
      5,
      6,
      8,
      9,
      7,
      10,
      11,
      7,
      12,
      13,
      14,
      15
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      conformers {
        {
          x {
            { 8614, 10, -4 },
            { 15594, 10, -4 },
            { 15599, 10, -4 },
            { -3287, 10, -4 },
            { -3288, 10, -4 },
            { -16616, 10, -4 },
            { -16616, 10, -4 },
            { -332, 10, -4 },
            { -3525, 10, -4 },
            { -332, 10, -4 },
            { -3526, 10, -4 },
            { -17361, 10, -4 },
            { -25052, 10, -4 },
            { -1736, 10, -3 },
            { -25052, 10, -4 }
          },
          y {
            { 0, 10, 0 },
            { 4572, 10, -4 },
            { -457, 10, -3 },
            { -1242, 10, -3 },
            { 12418, 10, -4 },
            { -7597, 10, -4 },
            { 7596, 10, -4 },
            { -22144, 10, -4 },
            { -12755, 10, -4 },
            { 22144, 10, -4 },
            { 1275, 10, -3 },
            { -10208, 10, -4 },
            { -12233, 10, -4 },
            { 10208, 10, -4 },
            { 12233, 10, -4 }
          },
          z {
            { 0, 10, 0 },
            { -11836, 10, -4 },
            { 11834, 10, -4 },
            { -4832, 10, -4 },
            { 4834, 10, -4 },
            { 779, 10, -4 },
            { -779, 10, -4 },
            { -844, 10, -4 },
            { -15763, 10, -4 },
            { 848, 10, -4 },
            { 15765, 10, -4 },
            { 11405, 10, -4 },
            { -4418, 10, -4 },
            { -11404, 10, -4 },
            { 4419, 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 "00007A7300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 46113, 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 { 15239, 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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                "16714656 1 18199207211386202455",
                "18185500 45 18260541259891625018",
                "20096714 4 18187097143010057220",
                "21040471 1 18198907994126575057",
                "24536 1 18337677386611466975",
                "29004967 10 15051465868320360446",
                "5943 1 11687733085012431748"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 13617, 10, -2 },
                { 212, 10, -2 },
                { 13, 10, -1 },
                { 97, 10, -2 },
                { 6, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 37, 10, -2 },
                { 0, 10, 0 },
                { -5, 10, -1 },
                { 0, 10, 0 },
                { -9, 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 { 252829, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 867, 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 {
            1
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "5",
        "1 1.09",
        "2 -0.65",
        "3 -0.65",
        "4 0.11",
        "5 0.11"
      }
    },
    {
      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 { 8, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "3",
        "1 2 acceptor",
        "1 3 acceptor",
        "5 1 4 5 6 7 rings"
      }
    }
  },
  count {
    heavy-atom 7,
    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
  }
}