PC-Compound ::= {
  id {
    id cid 5365445
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23
    },
    element {
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value -1
      },
      {
        aid 4,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
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    aid2 {
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      9,
      6,
      14,
      15,
      21,
      15,
      22,
      23,
      10,
      11,
      14,
      10,
      12,
      16,
      13,
      17,
      13,
      18,
      19,
      20
    },
    order {
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 5,
      ltop -1,
      lbottom 6,
      right 14,
      rtop 8,
      rbottom 20,
      parity same,
      type planar
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      conformers {
        {
          x {
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            { -47521, 10, -4 },
            { 38492, 10, -4 },
            { -2189, 10, -3 },
            { -32838, 10, -4 },
            { -55513, 10, -4 },
            { 232, 10, -3 },
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            { 13509, 10, -4 },
            { -6195, 10, -4 },
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            { 15574, 10, -4 },
            { -10313, 10, -4 },
            { -31567, 10, -4 },
            { -65272, 10, -4 },
            { -53521, 10, -4 }
          },
          y {
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            { -7456, 10, -4 },
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          z {
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            { 4, 10, -4 },
            { 11, 10, -4 }
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          data {
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            {
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                source "openeye.com",
                release "2012.01.18"
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              value fval { 391508, 10, -4 }
            },
            {
              urn {
                label "Feature",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 40734, 10, -3 }
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            {
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                label "Fingerprint",
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                datatype stringlist,
                version "2.1",
                software "PubChem",
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              }
            },
            {
              urn {
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                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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            {
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              value fval { 564489, 10, -3 }
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            {
              urn {
                label "Shape",
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                release "2012.01.18"
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      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
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          value ivec {
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          }
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    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
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        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
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    },
    {
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      },
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    {
      urn {
        label "Features",
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        source "openeye.com",
        release "2012.05.21"
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        "1 5 acceptor",
        "1 6 donor",
        "1 7 donor",
        "6 8 9 10 11 12 13 rings"
      }
    }
  },
  count {
    heavy-atom 15,
    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 3
  }
}