PC-Compound ::= {
  id {
    id cid 6919632
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 4,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12
    },
    aid2 {
      6,
      24,
      11,
      26,
      13,
      27,
      5,
      16,
      17,
      18,
      6,
      8,
      14,
      7,
      15,
      9,
      10,
      19,
      20,
      21,
      11,
      22,
      12,
      23,
      13,
      13,
      25
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 4,
      top 6,
      bottom 8,
      below 14,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 1,
      top 7,
      bottom 5,
      below 15,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
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        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      conformers {
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            { -21864, 10, -4 },
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          y {
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            { 4039, 10, -4 },
            { 2554, 10, -3 },
            { -27161, 10, -4 },
            { -859, 10, -4 }
          },
          z {
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            { -3354, 10, -4 },
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            { 1017, 10, -4 },
            { 215, 10, -4 },
            { 4404, 10, -4 }
          },
          data {
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                software "PubChem",
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                release "2009.12.11"
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            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
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                source "openeye.com",
                release "2012.11.26"
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              value fval { 310551, 10, -4 }
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            {
              urn {
                label "Feature",
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              },
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            {
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                version "2.1",
                software "PubChem",
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            },
            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
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              value fvec {
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            {
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
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            {
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      data {
        {
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            release "2009.12.11"
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          value fval { 6, 10, -1 }
        },
        {
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            name "ID List",
            datatype uintvec,
            release "2010.05.05"
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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 "2012.05.21"
      },
      value slist {
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        "17 0.45",
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    },
    {
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
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      value fval { 2, 10, 0 }
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    {
      urn {
        label "Features",
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        datatype stringlist,
        parameters "ImplicitMillsDean merged",
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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",
        "1 4 donor",
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      }
    }
  },
  count {
    heavy-atom 13,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 10
  }
}