PC-Compound ::= {
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    id cid 86
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      3,
      4,
      5,
      6,
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      8,
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      10,
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      12,
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    },
    element {
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      o,
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      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
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    }
  },
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      1,
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      2,
      3,
      4,
      4,
      4,
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    order {
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      single,
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      single,
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      single,
      single,
      single,
      double,
      double,
      single,
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      single,
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    }
  },
  coords {
    {
      type {
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        computed,
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      },
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        8,
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        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      conformers {
        {
          x {
            { -27423, 10, -4 },
            { 27915, 10, -4 },
            { 24719, 10, -4 },
            { -691, 10, -4 },
            { -4051, 10, -4 },
            { 5976, 10, -4 },
            { -17461, 10, -4 },
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            { -20842, 10, -4 },
            { -10816, 10, -4 },
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            { 10155, 10, -4 },
            { -31246, 10, -4 },
            { -13453, 10, -4 },
            { 8956, 10, -4 },
            { -8072, 10, -4 },
            { -3602, 10, -3 },
            { 3739, 10, -3 }
          },
          y {
            { 12609, 10, -4 },
            { -8465, 10, -4 },
            { 11737, 10, -4 },
            { 20888, 10, -4 },
            { 718, 10, -3 },
            { -2483, 10, -4 },
            { 3337, 10, -4 },
            { -15987, 10, -4 },
            { -10167, 10, -4 },
            { -19829, 10, -4 },
            { 118, 10, -3 },
            { -23754, 10, -4 },
            { -13307, 10, -4 },
            { -30341, 10, -4 },
            { 23885, 10, -4 },
            { 27782, 10, -4 },
            { 8065, 10, -4 },
            { -5925, 10, -4 }
          },
          z {
            { 1166, 10, -4 },
            { 5198, 10, -4 },
            { -4717, 10, -4 },
            { 1342, 10, -4 },
            { 443, 10, -4 },
            { -376, 10, -4 },
            { 377, 10, -4 },
            { -1261, 10, -4 },
            { -509, 10, -4 },
            { -1327, 10, -4 },
            { -334, 10, -4 },
            { -2052, 10, -4 },
            { -581, 10, -4 },
            { -2049, 10, -4 },
            { 1538, 10, -4 },
            { 1954, 10, -4 },
            { 979, 10, -4 },
            { 5193, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0000005600000001"
            },
            {
              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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                version "2.1",
                software "PubChem",
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                release "2012.01.18"
              },
              value fval { 35582, 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"
              },
              value slist {
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                "2748010 2 18411985758139771839",
                "369184 2 18335136522487433810",
                "5084963 1 17986672571641493522",
                "528886 8 18339919325190796649",
                "66348 1 18194964281850657061"
              }
            },
            {
              urn {
                label "Shape",
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                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { -3, 10, -2 },
                { -25, 10, -2 }
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            },
            {
              urn {
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                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
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            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1134, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
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            datatype uintvec,
            release "2010.05.05"
          },
          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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        "11 0.63",
        "12 0.15",
        "13 0.15",
        "14 0.15",
        "15 0.4",
        "16 0.4",
        "17 0.45",
        "18 0.5",
        "2 -0.65",
        "3 -0.57",
        "4 -0.9",
        "5 0.1",
        "6 0.09",
        "7 0.08",
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    },
    {
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 1, 10, 0 }
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    {
      urn {
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
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        "1 3 acceptor",
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        "3 2 3 11 anion",
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      }
    }
  },
  count {
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    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 10
  }
}