PC-Compound ::= {
  id {
    id cid 23736
  },
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      2,
      3,
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      6,
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      8,
      9,
      10,
      11,
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    element {
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      o,
      o,
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      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value 1
      },
      {
        aid 2,
        value -1
      }
    }
  },
  bonds {
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      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
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    },
    order {
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      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
      },
      aid {
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        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      conformers {
        {
          x {
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            { -30266, 10, -4 },
            { -21244, 10, -4 },
            { 4832, 10, -4 },
            { -6949, 10, -4 },
            { 31095, 10, -4 },
            { 2292, 10, -3 },
            { -20822, 10, -4 },
            { 5231, 10, -4 },
            { 3663, 10, -4 },
            { -5506, 10, -4 },
            { -7362, 10, -4 },
            { 29663, 10, -4 },
            { 28776, 10, -4 },
            { 41509, 10, -4 },
            { 33133, 10, -4 },
            { 21402, 10, -4 },
            { 15967, 10, -4 }
          },
          y {
            { -2813, 10, -4 },
            { -7386, 10, -4 },
            { 11663, 10, -4 },
            { 4645, 10, -4 },
            { -4458, 10, -4 },
            { 10854, 10, -4 },
            { -13022, 10, -4 },
            { 517, 10, -4 },
            { 7175, 10, -4 },
            { 1403, 10, -3 },
            { -14187, 10, -4 },
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            { -16914, 10, -4 },
            { -729, 10, -3 },
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          z {
            { 6232, 10, -4 },
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            { -6154, 10, -4 },
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            { -9691, 10, -4 },
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            { 14797, 10, -4 },
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            { -9095, 10, -4 },
            { 158, 10, -3 },
            { -8334, 10, -4 },
            { -17662, 10, -4 },
            { -8238, 10, -4 }
          },
          data {
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                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00005CB800000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 95566, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 15278, 10, -3 }
            },
            {
              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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                "23552423 10 18339082570993374346",
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                "3248919 1 18201711817211907720",
                "5460574 1 10519991473464698432"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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            },
            {
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                label "Shape",
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
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              value fval { 268742, 10, -3 }
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            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1062, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
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            5,
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        }
      }
    }
  },
  props {
    {
      urn {
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        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 3, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "3",
        "1 2 acceptor",
        "1 3 acceptor",
        "3 2 3 8 anion"
      }
    }
  },
  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 1
  }
}