PC-Compound ::= {
  id {
    id cid 5460307
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10
    },
    element {
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      h,
      h
    },
    charge {
      {
        aid 1,
        value -1
      },
      {
        aid 2,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6
    },
    aid2 {
      7,
      8,
      7,
      8,
      6,
      7,
      9,
      8,
      10
    },
    order {
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 5,
      ltop 7,
      lbottom 9,
      right 6,
      rtop 10,
      rbottom 8,
      parity opposite,
      type planar
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      conformers {
        {
          x {
            { 28063, 10, -4 },
            { -28596, 10, -4 },
            { 21811, 10, -4 },
            { -21176, 10, -4 },
            { 5033, 10, -4 },
            { -5084, 10, -4 },
            { 19691, 10, -4 },
            { -19741, 10, -4 },
            { 3072, 10, -4 },
            { -3085, 10, -4 }
          },
          y {
            { -9205, 10, -4 },
            { 8862, 10, -4 },
            { 12746, 10, -4 },
            { -12723, 10, -4 },
            { -4305, 10, -4 },
            { 4465, 10, -4 },
            { 3, 10, -2 },
            { -14, 10, -3 },
            { -15017, 10, -4 },
            { 15168, 10, -4 }
          },
          z {
            { 11, 10, -4 },
            { 13, 10, -4 },
            { -9, 10, -4 },
            { -6, 10, -4 },
            { -7, 10, -4 },
            { -2, 10, -4 },
            { 5, 10, -4 },
            { -4, 10, -4 },
            { -13, 10, -4 },
            { 8, 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 "0053515300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 104775, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 30559, 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 {
                "12932764 1 17458618999666389699",
                "14325111 11 18410575101879877856",
                "14390081 3 18341328976328194273",
                "19973954 147 18410295838806465649",
                "23552423 10 18260830422907398126",
                "29004967 10 16773801398094674682",
                "3248919 1 17418099801507309895",
                "5460574 1 9223232944344169601"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 14116, 10, -2 },
                { 441, 10, -2 },
                { 113, 10, -2 },
                { 56, 10, -2 },
                { 5, 10, -2 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { -4, 10, -2 },
                { 0, 10, 0 },
                { -3, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 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 "2012.11.26"
              },
              value fval { 270629, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 853, 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,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "10",
        "1 -0.9",
        "10 0.15",
        "2 -0.9",
        "3 -0.9",
        "4 -0.9",
        "5 -0.4",
        "6 -0.4",
        "7 1.05",
        "8 1.05",
        "9 0.15"
      }
    },
    {
      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 {
        "6",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "3 1 3 7 anion",
        "3 2 4 8 anion"
      }
    }
  },
  count {
    heavy-atom 8,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}