PC-Compound ::= {
  id {
    id cid 25144252
  },
  atoms {
    aid {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
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      18,
      19,
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      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45
    },
    element {
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      o,
      n,
      n,
      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,
      h,
      h,
      h,
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    },
    isotope {
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        aid 25,
        value 2
      },
      {
        aid 26,
        value 2
      },
      {
        aid 27,
        value 2
      },
      {
        aid 28,
        value 2
      },
      {
        aid 31,
        value 2
      },
      {
        aid 32,
        value 2
      },
      {
        aid 35,
        value 2
      },
      {
        aid 36,
        value 2
      },
      {
        aid 38,
        value 2
      },
      {
        aid 39,
        value 2
      },
      {
        aid 40,
        value 2
      },
      {
        aid 41,
        value 2
      },
      {
        aid 42,
        value 2
      },
      {
        aid 43,
        value 2
      },
      {
        aid 44,
        value 2
      },
      {
        aid 45,
        value 2
      }
    }
  },
  bonds {
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      2,
      2,
      3,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      22,
      22,
      22,
      23,
      23,
      23
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    aid2 {
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      12,
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      23,
      24,
      6,
      7,
      10,
      9,
      25,
      26,
      8,
      13,
      11,
      14,
      12,
      27,
      28,
      15,
      16,
      29,
      30,
      31,
      32,
      17,
      33,
      18,
      34,
      19,
      35,
      20,
      36,
      18,
      37,
      24,
      21,
      38,
      21,
      39,
      40,
      41,
      42,
      43,
      44,
      45
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      triple,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
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      single,
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      single,
      single,
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      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 2,
      top 7,
      bottom 6,
      below 10,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
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      aid {
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        35,
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        37,
        38,
        39,
        40,
        41,
        42,
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        44,
        45
      },
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          y {
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          z {
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            { 14088, 10, -4 },
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          data {
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            {
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            {
              urn {
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      data {
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        {
          urn {
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          value ivec {
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  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
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        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
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        "18 0.07",
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        "22 0.27",
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
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      },
      value fval { 56, 10, -1 }
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    {
      urn {
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        release "2012.05.21"
      },
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  },
  count {
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    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 16,
    covalent-unit 1,
    tautomers 1
  }
}