PC-Compound ::= {
  id {
    id cid 53383356
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
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      46,
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      48,
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      55,
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    element {
      o,
      o,
      o,
      o,
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      n,
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      c,
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      c,
      c,
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      c,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
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      9,
      10,
      10,
      11,
      11,
      12,
      14,
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      16,
      16,
      17,
      17,
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      18,
      19,
      19,
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      21,
      21,
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      31,
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      32,
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      10,
      12,
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      15,
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      25,
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      11,
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      15,
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      22,
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      26,
      45,
      26,
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      28,
      29,
      35,
      30,
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      32,
      48,
      33,
      49,
      31,
      50,
      51,
      34,
      52,
      34,
      53,
      54,
      55,
      56
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
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      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 5,
      top 11,
      bottom 13,
      below 37,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
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        6,
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        44,
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        46,
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        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
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          y {
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          z {
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          data {
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                version "2.1",
                software "PubChem",
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                release "2011.09.13"
              },
              value sval "032E90BC00000001"
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            {
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                label "Energy",
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            {
              urn {
                label "Feature",
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              },
              value fval { 60951, 10, -3 }
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            {
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                label "Fingerprint",
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                datatype stringlist,
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                source "ncbi.nlm.nih.gov",
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            {
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                label "Shape",
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                datatype doublevec,
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1552637, 10, -3 }
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            {
              urn {
                label "Shape",
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                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3657, 10, -1 }
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          }
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      data {
        {
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            datatype double,
            release "2011.09.13"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
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          },
          value ivec {
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  },
  props {
    {
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        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
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        "16 -0.15",
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    },
    {
      urn {
        label "Count",
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        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
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    },
    {
      urn {
        label "Features",
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        datatype stringlist,
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        source "openeye.com",
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      },
      value slist {
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        "1 7 donor",
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        "5 3 20 27 30 31 rings",
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        "6 11 17 18 23 24 26 rings",
        "6 25 28 29 32 33 34 rings",
        "6 5 6 10 12 14 15 rings"
      }
    }
  },
  count {
    heavy-atom 36,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}