PC-Compounds ::= {
  {
    id {
      id cid 14505
    },
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        2,
        3,
        4,
        5,
        6,
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      },
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        c,
        c,
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        h,
        h,
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      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
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      },
      order {
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        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          13,
          14
        },
        conformers {
          {
            x {
              { -6452, 10, -4 },
              { 21043, 10, -4 },
              { -51, 10, -4 },
              { -9135, 10, -4 },
              { 1418, 10, -3 },
              { -21941, 10, -4 },
              { 22125, 10, -4 },
              { -19769, 10, -4 },
              { -6871, 10, -4 },
              { -31551, 10, -4 },
              { 19652, 10, -4 },
              { 19638, 10, -4 },
              { 32849, 10, -4 },
              { -26287, 10, -4 }
            },
            y {
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              { -11729, 10, -4 },
              { -1175, 10, -4 },
              { -11504, 10, -4 },
              { -1118, 10, -4 },
              { -5476, 10, -4 },
              { 12084, 10, -4 },
              { 8106, 10, -4 },
              { -22073, 10, -4 },
              { -10412, 10, -4 },
              { 17813, 10, -4 },
              { 17821, 10, -4 },
              { 9939, 10, -4 },
              { 1672, 10, -3 }
            },
            z {
              { 1, 10, -4 },
              { 6, 10, -4 },
              { -4, 10, -4 },
              { -4, 10, -4 },
              { -2, 10, -4 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 4, 10, -4 },
              { -6, 10, -4 },
              { 1, 10, -4 },
              { 8973, 10, -4 },
              { -8968, 10, -4 },
              { -12, 10, -4 },
              { 8, 10, -4 }
            },
            data {
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                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000038A900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 67961, 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",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "20096714 4 18409730621099359816",
                  "21040471 1 18410856568229750145",
                  "23552423 10 18333732416121575974",
                  "24536 1 18338501002377576944",
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                  "369184 2 18408037424858786427",
                  "5084963 1 18272646797066814459"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 134, 10, -2 },
                  { 59, 10, -2 },
                  { 59, 10, -2 },
                  { 0, 10, 0 },
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 314865, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 899, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
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              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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          "14 0.15",
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          "5 0.59",
          "6 -0.15",
          "7 0.06",
          "8 -0.01",
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        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "5 1 3 4 6 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 2
    }
  }
}