PC-Compounds ::= {
  {
    id {
      id cid 31344
    },
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        h,
        h,
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        h,
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      },
      order {
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        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
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      }
    },
    coords {
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        type {
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          computed,
          units-angstroms
        },
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          11,
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          14,
          15,
          16,
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          18,
          19
        },
        conformers {
          {
            x {
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              { -21208, 10, -4 },
              { -15, 10, -4 },
              { 7802, 10, -4 },
              { -14545, 10, -4 },
              { 82, 10, -4 },
              { 6573, 10, -4 },
              { 3375, 10, -4 },
              { 7785, 10, -4 },
              { -20217, 10, -4 },
              { -14754, 10, -4 },
              { 1024, 10, -3 },
              { -5893, 10, -4 },
              { -4048, 10, -4 },
              { 74, 10, -3 },
              { 1667, 10, -3 },
              { 7284, 10, -4 },
              { 25989, 10, -4 },
              { -30244, 10, -4 }
            },
            y {
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              { 8788, 10, -4 },
              { -3419, 10, -4 },
              { 916, 10, -3 },
              { -2593, 10, -4 },
              { -4478, 10, -4 },
              { -16044, 10, -4 },
              { 18222, 10, -4 },
              { 10293, 10, -4 },
              { -11502, 10, -4 },
              { -1859, 10, -4 },
              { -5843, 10, -4 },
              { -13022, 10, -4 },
              { 4531, 10, -4 },
              { -24999, 10, -4 },
              { -17597, 10, -4 },
              { -15418, 10, -4 },
              { 2165, 10, -4 },
              { 8744, 10, -4 }
            },
            z {
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              { -155, 10, -4 },
              { 3, 10, -3 },
              { 4421, 10, -4 },
              { 5166, 10, -4 },
              { -15339, 10, -4 },
              { 5879, 10, -4 },
              { 154, 10, -4 },
              { 15322, 10, -4 },
              { 2242, 10, -4 },
              { 16098, 10, -4 },
              { -19213, 10, -4 },
              { -18718, 10, -4 },
              { -20006, 10, -4 },
              { 344, 10, -3 },
              { 193, 10, -3 },
              { 16795, 10, -4 },
              { 5596, 10, -4 },
              { 3438, 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 "00007A7000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 161765, 10, -4 }
              },
              {
                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 { 25371, 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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                }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 134, 10, -2 },
                  { 108, 10, -2 },
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                  { -34, 10, -2 },
                  { 25, 10, -2 },
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                  { -1, 10, -2 }
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              {
                urn {
                  label "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 23794, 10, -2 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
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            }
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        data {
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          {
            urn {
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              name "ID List",
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              release "2010.05.05"
            },
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              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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      },
      {
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          source "ncbi.nlm.nih.gov",
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        },
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      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 2 acceptor",
          "1 2 donor",
          "3 3 6 7 hydrophobe"
        }
      }
    },
    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
    }
  }
}