PC-Compound ::= {
  id {
    id cid 62406
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9
    },
    element {
      s,
      f,
      f,
      f,
      o,
      o,
      o,
      c,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      4,
      5
    },
    aid2 {
      5,
      6,
      7,
      8,
      8,
      8,
      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 {
            { 9243, 10, -4 },
            { -13027, 10, -4 },
            { -14051, 10, -4 },
            { -12961, 10, -4 },
            { 12125, 10, -4 },
            { 13537, 10, -4 },
            { 13506, 10, -4 },
            { -8373, 10, -4 },
            { 9994, 10, -4 }
          },
          y {
            { -1, 10, -3 },
            { -11544, 10, -4 },
            { 1369, 10, -4 },
            { 10143, 10, -4 },
            { 248, 10, -4 },
            { 12563, 10, -4 },
            { -1278, 10, -3 },
            { 9, 10, -4 },
            { 8728, 10, -4 }
          },
          z {
            { 1203, 10, -4 },
            { -5089, 10, -4 },
            { 12468, 10, -4 },
            { -7491, 10, -4 },
            { -14835, 10, -4 },
            { 6962, 10, -4 },
            { 6542, 10, -4 },
            { 241, 10, -4 },
            { -19395, 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 "0000F3C600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 16301, 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 { 20351, 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 17846511347474739264",
                "21040471 1 18115017494483940797",
                "24536 1 17275102825304625777",
                "29004967 10 17458925793517560472",
                "5084963 1 17983566687674749608",
                "5943 1 17106815759272076428"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 12906, 10, -2 },
                { 194, 10, -2 },
                { 115, 10, -2 },
                { 114, 10, -2 },
                { 15, 10, -2 },
                { 6, 10, -2 },
                { -17, 10, -2 },
                { 0, 10, 0 },
                { 8, 10, -2 },
                { -16, 10, -2 },
                { 1, 10, -1 },
                { -9, 10, -2 },
                { -6, 10, -2 },
                { 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 { 23783, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 822, 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 {
        "9",
        "1 1.38",
        "2 -0.34",
        "3 -0.34",
        "4 -0.34",
        "5 -0.68",
        "6 -0.65",
        "7 -0.65",
        "8 1.13",
        "9 0.5"
      }
    },
    {
      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 { 1, 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 {
        "4",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "4 1 5 6 7 anion"
      }
    }
  },
  count {
    heavy-atom 8,
    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
  }
}