PC-Compound ::= {
  id {
    id cid 53383494
  },
  atoms {
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      1,
      2,
      3,
      4,
      5,
      6,
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      8,
      9,
      10,
      11,
      12,
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      41,
      42,
      43,
      44,
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      47,
      48,
      49,
      50
    },
    element {
      o,
      o,
      n,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      9,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
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      20,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      27,
      28,
      28,
      29,
      30,
      30,
      31,
      31,
      32
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      11,
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      12,
      15,
      8,
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      33,
      16,
      17,
      12,
      18,
      15,
      19,
      14,
      20,
      22,
      21,
      24,
      35,
      25,
      36,
      23,
      37,
      26,
      38,
      28,
      39,
      30,
      29,
      40,
      26,
      41,
      27,
      42,
      27,
      43,
      44,
      45,
      29,
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      31,
      48,
      32,
      49,
      50
    },
    order {
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
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      single,
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      double,
      single,
      single,
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      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 3,
      top 8,
      bottom 9,
      below 33,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
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        6,
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        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
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          z {
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          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.09.13"
              },
              value sval "032E914600000001"
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            {
              urn {
                label "Energy",
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                release "2012.11.26"
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            {
              urn {
                label "Feature",
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                datatype double,
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                release "2012.11.26"
              },
              value fval { 5598, 10, -2 }
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            {
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                label "Fingerprint",
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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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            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1426811, 10, -3 }
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            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 322, 10, 0 }
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      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.09.13"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
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    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
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        "18 -0.15",
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        "2 -0.28",
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        "23 -0.15",
        "24 -0.15",
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        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.48",
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        "32 -0.01",
        "34 0.27",
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        "46 0.15",
        "47 0.15",
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    },
    {
      urn {
        label "Count",
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        datatype double,
        version "1.7.6",
        software "OEChem",
        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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        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
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        "3 4 5 8 cation",
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        "6 10 12 18 19 23 26 rings",
        "6 13 14 20 22 28 29 rings",
        "6 3 6 10 11 12 15 rings",
        "6 9 16 17 24 25 27 rings"
      }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
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    covalent-unit 1,
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  }
}