PC-Compound ::= {
  id {
    id cid 44370452
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21
    },
    element {
      s,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
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      10,
      10
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    aid2 {
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      9,
      21,
      9,
      5,
      6,
      15,
      8,
      11,
      7,
      9,
      12,
      13,
      14,
      10,
      16,
      17,
      18,
      19,
      20
    },
    order {
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      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 1,
      top 4,
      bottom 8,
      below 11,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 4,
      top 7,
      bottom 9,
      below 12,
      parity clockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
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        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      conformers {
        {
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            { 3181, 10, -3 },
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            { -3548, 10, -4 },
            { -14952, 10, -4 },
            { 8504, 10, -4 },
            { 7343, 10, -4 },
            { -27248, 10, -4 },
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            { -3177, 10, -3 },
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          y {
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            { 5359, 10, -4 },
            { -3676, 10, -4 },
            { -2662, 10, -4 },
            { -15554, 10, -4 },
            { 1093, 10, -4 },
            { 5487, 10, -4 },
            { 1481, 10, -3 },
            { -4339, 10, -4 },
            { -4612, 10, -4 },
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            { -23381, 10, -4 },
            { 13229, 10, -4 },
            { 1526, 10, -4 },
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            { 17578, 10, -4 },
            { 22557, 10, -4 },
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          z {
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            { 1863, 10, -4 },
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          data {
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                release "2009.12.11"
              },
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            {
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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",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 35576, 10, -3 }
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            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
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            {
              urn {
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                software "OEShape",
                source "openeye.com",
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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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            label "Conformer",
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          },
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        },
        {
          urn {
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            release "2012.02.08"
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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 "2012.02.08"
      },
      value slist {
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    {
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    {
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        source "openeye.com",
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      },
      value slist {
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        "1 4 cation",
        "1 4 donor",
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        "5 1 4 5 6 7 rings"
      }
    }
  },
  count {
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    atom-chiral 2,
    atom-chiral-def 1,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}