PC-Compounds ::= {
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    },
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        2,
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      }
    },
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      },
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        single,
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        double,
        single,
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        single,
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      }
    },
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        type {
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          units-angstroms
        },
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          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 27427, 10, -4 },
              { 5758, 10, -4 },
              { 20447, 10, -4 },
              { -111, 10, -3 },
              { -1111, 10, -4 },
              { -14847, 10, -4 },
              { -14848, 10, -4 },
              { -21715, 10, -4 },
              { 23502, 10, -4 },
              { 23501, 10, -4 },
              { 4133, 10, -4 },
              { 413, 10, -3 },
              { -20194, 10, -4 },
              { -20198, 10, -4 },
              { -3241, 10, -3 },
              { 23709, 10, -4 }
            },
            y {
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              { -2, 10, -4 },
              { -1, 10, -4 },
              { 12079, 10, -4 },
              { -12082, 10, -4 },
              { 12081, 10, -4 },
              { -12079, 10, -4 },
              { 2, 10, -4 },
              { 8799, 10, -4 },
              { -8828, 10, -4 },
              { 21555, 10, -4 },
              { -21559, 10, -4 },
              { 21486, 10, -4 },
              { -21484, 10, -4 },
              { 3, 10, -4 },
              { 7034, 10, -4 }
            },
            z {
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              { 272, 10, -3 },
              { 5309, 10, -4 },
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              { 1507, 10, -4 },
              { -915, 10, -4 },
              { -917, 10, -4 },
              { -2128, 10, -4 },
              { 11071, 10, -4 },
              { 11025, 10, -4 },
              { 2415, 10, -4 },
              { 2413, 10, -4 },
              { -1864, 10, -4 },
              { -1868, 10, -4 },
              { -4018, 10, -4 },
              { -12677, 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 "000000F400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 187456, 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 { 15223, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "23552423 10 18188207581251275778",
                  "29004967 10 16343701045279990650",
                  "369184 2 18412252939581138634",
                  "5084963 1 18272369775913199944"
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              },
              {
                urn {
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 148, 10, -2 },
                  { 0, 10, 0 },
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                  { 19, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
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              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 324495, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 924, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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            },
            value fval { 4, 10, -1 }
          },
          {
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              name "ID List",
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              release "2010.05.05"
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            value ivec {
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      }
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    props {
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          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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          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "16 0.4",
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          "3 0.42",
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          "5 -0.15",
          "6 -0.15",
          "7 -0.15",
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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 {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 1 donor",
          "6 2 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}