PC-Compound ::= {
  id {
    id cid 4460255
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
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      20,
      21,
      22,
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      24,
      25,
      26,
      27,
      28,
      29,
      30,
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      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49
    },
    element {
      cl,
      s,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      22,
      22,
      23,
      23,
      24,
      25,
      26,
      26,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      32,
      32,
      32
    },
    aid2 {
      31,
      21,
      26,
      15,
      16,
      15,
      16,
      21,
      21,
      27,
      8,
      9,
      15,
      33,
      10,
      16,
      34,
      11,
      12,
      35,
      13,
      14,
      36,
      13,
      17,
      14,
      18,
      19,
      20,
      22,
      37,
      23,
      38,
      24,
      39,
      25,
      40,
      24,
      41,
      25,
      42,
      43,
      44,
      27,
      28,
      29,
      30,
      45,
      31,
      46,
      31,
      32,
      47,
      48,
      49
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
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      single,
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      single,
      single,
      single,
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      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 8,
      top 9,
      bottom 15,
      below 33,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 7,
      top 10,
      bottom 16,
      below 34,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        15,
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        19,
        20,
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        28,
        29,
        30,
        31,
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        35,
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        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      conformers {
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          y {
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          z {
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            { 587, 10, -4 },
            { 14252, 10, -4 }
          },
          data {
            {
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
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            {
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                label "Energy",
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                release "2012.11.26"
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            {
              urn {
                label "Feature",
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                software "PubChem",
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              value fval { 40785, 10, -3 }
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            {
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                label "Fingerprint",
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            {
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                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 33, 10, -2 },
                { -161, 10, -2 }
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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 { 1465858, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3404, 10, -1 }
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          }
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      data {
        {
          urn {
            label "Conformer",
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          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
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            name "ID List",
            datatype uintvec,
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          },
          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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        "15 0.57",
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      }
    },
    {
      urn {
        label "Count",
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 12, 10, -1 }
    },
    {
      urn {
        label "Features",
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        datatype stringlist,
        parameters "ImplicitMillsDean merged",
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        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "5 2 6 21 26 27 rings",
        "5 5 7 8 15 16 rings",
        "6 11 13 17 19 22 24 rings",
        "6 12 14 18 20 23 25 rings",
        "6 26 27 28 29 30 31 rings",
        "8 7 8 9 10 11 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}