PC-Compound ::= {
  id {
    id cid 136583
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5
    },
    element {
      n,
      n,
      n,
      n,
      c
    },
    charge {
      {
        aid 2,
        value 1
      },
      {
        aid 3,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      4
    },
    aid2 {
      2,
      5,
      3,
      5
    },
    order {
      double,
      single,
      double,
      triple
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5
      },
      conformers {
        {
          x {
            { -565, 10, -4 },
            { -10598, 10, -4 },
            { -19895, 10, -4 },
            { 20412, 10, -4 },
            { 10645, 10, -4 }
          },
          y {
            { -8474, 10, -4 },
            { -1099, 10, -4 },
            { 5525, 10, -4 },
            { 5161, 10, -4 },
            { -1113, 10, -4 }
          },
          z {
            { 1, 10, -4 },
            { -1, 10, -4 },
            { 1, 10, -4 },
            { 0, 10, 0 },
            { -1, 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 "0002158700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 10067, 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 {
                "20096714 4 18410292527481301168",
                "29004967 10 9655569725448026150",
                "5460574 1 9223235143367444641"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 8297, 10, -2 },
                { 255, 10, -2 },
                { 79, 10, -2 },
                { 54, 10, -2 },
                { 12, 10, -2 },
                { 6, 10, -2 },
                { 0, 10, 0 },
                { -77, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { -3, 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 { 151564, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 504, 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 -0.42",
        "2 0.69",
        "3 -0.37",
        "4 -0.56",
        "5 0.66"
      }
    },
    {
      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 4 acceptor",
        "3 1 4 5 cation"
      }
    }
  },
  count {
    heavy-atom 5,
    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
  }
}