PC-Compound ::= {
  id {
    id cid 5324287
  },
  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,
      34,
      35,
      36,
      37,
      38,
      39,
      40
    },
    element {
      o,
      o,
      o,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      21
    },
    aid2 {
      8,
      16,
      14,
      39,
      20,
      40,
      7,
      12,
      18,
      6,
      8,
      9,
      10,
      7,
      15,
      22,
      11,
      23,
      14,
      24,
      12,
      25,
      26,
      13,
      16,
      13,
      27,
      28,
      29,
      30,
      19,
      17,
      31,
      17,
      32,
      20,
      33,
      34,
      35,
      36,
      21,
      37,
      21,
      38
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 6,
      top 8,
      bottom 9,
      below 10,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 15,
      bottom 7,
      below 22,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 4,
      top 6,
      bottom 11,
      below 23,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 1,
      top 14,
      bottom 5,
      below 24,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 2,
      top 8,
      bottom 17,
      below 31,
      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,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      conformers {
        {
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            { 236, 10, -3 },
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          y {
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          z {
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            { -2455, 10, -3 },
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            { 14559, 10, -4 },
            { -1871, 10, -4 },
            { -18296, 10, -4 },
            { -8929, 10, -4 },
            { 3557, 10, -4 },
            { 12368, 10, -4 }
          },
          data {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00513DFF00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
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                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
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            {
              urn {
                label "Feature",
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                release "2012.01.18"
              },
              value fval { 52925, 10, -3 }
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            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
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                release "2012.11.26"
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              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 47, 10, -2 },
                { 2, 10, -2 },
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            {
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            {
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                release "2012.01.18"
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      data {
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          urn {
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        },
        {
          urn {
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            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
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      }
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  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "12 0.27",
        "13 -0.14",
        "14 0.42",
        "15 -0.29",
        "16 0.08",
        "17 -0.29",
        "18 0.27",
        "19 -0.15",
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        "40 0.45",
        "5 0.14",
        "6 0.14",
        "7 0.27",
        "8 0.28"
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    },
    {
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        release "2012.01.18"
      },
      value fval { 12, 10, -1 }
    },
    {
      urn {
        label "Features",
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        datatype stringlist,
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "1 2 donor",
        "1 3 donor",
        "1 4 cation",
        "5 1 5 8 10 16 rings",
        "6 10 13 16 19 20 21 rings",
        "6 4 5 6 7 9 12 rings",
        "6 5 6 7 10 11 13 rings",
        "6 5 6 8 14 15 17 rings"
      }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 5,
    atom-chiral-def 5,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}