PC-Compound ::= {
  id {
    id cid 11672934
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33
    },
    element {
      o,
      o,
      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,
      h
    },
    isotope {
      {
        aid 16,
        value 3
      },
      {
        aid 17,
        value 3
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      14,
      14,
      14
    },
    aid2 {
      15,
      33,
      15,
      4,
      8,
      9,
      16,
      5,
      17,
      18,
      10,
      11,
      7,
      12,
      13,
      14,
      15,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      12,
      26,
      13,
      27,
      28,
      29,
      30,
      31,
      32
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 3,
      top 5,
      bottom 17,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 6,
      top 14,
      bottom 15,
      below 19,
      parity clockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      conformers {
        {
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          y {
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            { 4678, 10, -4 }
          },
          data {
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                source "openeye.com",
                release "2012.01.18"
              },
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            {
              urn {
                label "Feature",
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                datatype double,
                version "2.1",
                software "PubChem",
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                release "2012.01.18"
              },
              value fval { 30505, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
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                release "2012.11.26"
              },
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            {
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              value fvec {
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            {
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                release "2012.01.18"
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            {
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                label "Shape",
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              value fval { 1726, 10, -1 }
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      data {
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          },
          value fval { 6, 10, -1 }
        },
        {
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            datatype uintvec,
            release "2012.02.08"
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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"
      },
      value slist {
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        "11 -0.15",
        "12 -0.15",
        "13 -0.15",
        "15 0.66",
        "2 -0.57",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "33 0.5",
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        "6 -0.14",
        "7 0.2"
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    },
    {
      urn {
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        datatype double,
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
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      },
      value fval { 4, 10, 0 }
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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"
      },
      value slist {
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        "1 2 acceptor",
        "3 1 2 15 anion",
        "3 3 8 9 hydrophobe",
        "6 5 6 10 11 12 13 rings"
      }
    }
  },
  count {
    heavy-atom 15,
    atom-chiral 2,
    atom-chiral-def 1,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 2,
    covalent-unit 1,
    tautomers 1
  }
}