PC-Compound ::= {
  id {
    id cid 178
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9
    },
    element {
      o,
      n,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      3
    },
    aid2 {
      4,
      4,
      8,
      9,
      4,
      5,
      6,
      7
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      conformers {
        {
          x {
            { 6073, 10, -4 },
            { 7522, 10, -4 },
            { -14275, 10, -4 },
            { 68, 10, -3 },
            { -18768, 10, -4 },
            { -17917, 10, -4 },
            { -17274, 10, -4 },
            { 17667, 10, -4 },
            { 2815, 10, -4 }
          },
          y {
            { -11657, 10, -4 },
            { 11306, 10, -4 },
            { 969, 10, -4 },
            { -618, 10, -4 },
            { -6906, 10, -4 },
            { 14, 10, -3 },
            { 10655, 10, -4 },
            { 11492, 10, -4 },
            { 20298, 10, -4 }
          },
          z {
            { 18, 10, -4 },
            { 15, 10, -4 },
            { 13, 10, -4 },
            { -46, 10, -4 },
            { -6101, 10, -4 },
            { 10288, 10, -4 },
            { -4084, 10, -4 },
            { 31, 10, -4 },
            { 81, 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 "000000B200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 42976, 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"
              },
              value slist {
                "139733 1 9293842481710923235",
                "20096714 4 18268432510784477049",
                "21015797 1 8790889574902944993",
                "5943 1 8603650939448069255"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 7147, 10, -2 },
                { 135, 10, -2 },
                { 113, 10, -2 },
                { 57, 10, -2 },
                { 57, 10, -2 },
                { 3, 10, -2 },
                { 0, 10, 0 },
                { -1, 10, -1 },
                { 0, 10, 0 },
                { -4, 10, -1 },
                { 0, 10, 0 },
                { 4, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 122421, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 485, 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 {
        "6",
        "1 -0.57",
        "2 -0.8",
        "3 0.06",
        "4 0.57",
        "8 0.37",
        "9 0.37"
      }
    },
    {
      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 { 0, 10, 0 }
    },
    {
      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 {
        "2",
        "1 1 acceptor",
        "1 2 donor"
      }
    }
  },
  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 2
  }
}