PC-Compound ::= {
  id {
    id cid 9543142
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9
    },
    element {
      o,
      o,
      o,
      c,
      c,
      c,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      4,
      4,
      6
    },
    aid2 {
      5,
      5,
      6,
      5,
      6,
      7,
      8,
      9
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      conformers {
        {
          x {
            { 8106, 10, -4 },
            { 17795, 10, -4 },
            { -17602, 10, -4 },
            { -1906, 10, -4 },
            { 9099, 10, -4 },
            { -15492, 10, -4 },
            { -1903, 10, -4 },
            { -304, 10, -4 },
            { -23867, 10, -4 }
          },
          y {
            { -12457, 10, -4 },
            { 5179, 10, -4 },
            { -5528, 10, -4 },
            { 8805, 10, -4 },
            { -396, 10, -4 },
            { 4397, 10, -4 },
            { 8769, 10, -4 },
            { 19081, 10, -4 },
            { 10813, 10, -4 }
          },
          z {
            { -4407, 10, -4 },
            { 6481, 10, -4 },
            { 5754, 10, -4 },
            { -5903, 10, -4 },
            { -789, 10, -4 },
            { -1136, 10, -4 },
            { -16849, 10, -4 },
            { -2482, 10, -4 },
            { -4377, 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 "00919DE600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 35622, 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 { 25725, 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 12103847834742587933",
                "16714656 1 18264497341736581244",
                "20096714 4 15051729819603753992",
                "24536 1 18260552186430974389",
                "29004967 10 18408890632991861449",
                "5943 1 9972988119607281964"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 10587, 10, -2 },
                { 216, 10, -2 },
                { 104, 10, -2 },
                { 76, 10, -2 },
                { 29, 10, -2 },
                { 1, 10, -1 },
                { 0, 10, 0 },
                { 7, 10, -2 },
                { 45, 10, -2 },
                { -4, 10, -2 },
                { -13, 10, -2 },
                { -7, 10, -2 },
                { -1, 10, -2 },
                { 28, 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 { 195921, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 66, 10, 0 }
            }
          }
        }
      },
      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,
            5,
            6,
            3,
            2,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "7",
        "1 -0.9",
        "2 -0.9",
        "3 -0.57",
        "4 -0.04",
        "5 0.91",
        "6 0.45",
        "9 0.06"
      }
    },
    {
      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 { 2, 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 {
        "5",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 anion",
        "3 1 2 5 anion"
      }
    }
  },
  count {
    heavy-atom 6,
    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 3
  }
}