PC-Compounds ::= {
  {
    id {
      id cid 764
    },
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        2,
        3,
        4,
        5,
        6,
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        10,
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        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
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      }
    },
    bonds {
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        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
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        16,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
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      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 2823, 10, -4 },
              { 661, 10, -3 },
              { -20357, 10, -4 },
              { -17649, 10, -4 },
              { 1652, 10, -3 },
              { 29476, 10, -4 },
              { -6876, 10, -4 },
              { -5602, 10, -4 },
              { 4151, 10, -4 },
              { 17307, 10, -4 },
              { -26403, 10, -4 },
              { 8216, 10, -4 },
              { -25039, 10, -4 },
              { -37159, 10, -4 },
              { 30148, 10, -4 },
              { 38151, 10, -4 }
            },
            y {
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              { -14308, 10, -4 },
              { 7135, 10, -4 },
              { -15059, 10, -4 },
              { 7775, 10, -4 },
              { -11758, 10, -4 },
              { 4956, 10, -4 },
              { -8699, 10, -4 },
              { 14175, 10, -4 },
              { -5374, 10, -4 },
              { -5199, 10, -4 },
              { -24326, 10, -4 },
              { 16101, 10, -4 },
              { -6258, 10, -4 },
              { -21877, 10, -4 },
              { -6504, 10, -4 }
            },
            z {
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              { -5, 10, -4 },
              { 2, 10, -4 },
              { 1, 10, -4 },
              { 2, 10, -4 },
              { 4, 10, -4 },
              { -1, 10, -4 },
              { -3, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { 3, 10, -4 },
              { -3, 10, -4 },
              { 4, 10, -4 },
              { 6, 10, -4 },
              { 1, 10, -4 },
              { 8, 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 "000002FC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 242455, 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 { 40841, 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 18120655996306432111",
                  "241688 4 18410573950855153104",
                  "2748010 2 18411415124526586300",
                  "29004967 10 18409731785024999666",
                  "5084963 1 18201439241639698843"
                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 57, 10, -2 },
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                  { -2, 10, -2 },
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                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 433988, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 105, 10, 0 }
              }
            }
          }
        },
        data {
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            urn {
              label "Conformer",
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            value fval { 4, 10, -1 }
          },
          {
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              name "ID List",
              datatype uintvec,
              release "2010.05.05"
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            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"
        },
        value slist {
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          "10 0.55",
          "11 0.04",
          "12 0.4",
          "13 0.27",
          "14 0.15",
          "15 0.4",
          "16 0.4",
          "2 -0.53",
          "3 0.03",
          "4 -0.57",
          "5 -0.66",
          "6 -0.85",
          "7 -0.24",
          "8 0.31",
          "9 0.87"
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      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 10, 0 }
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      {
        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 1 acceptor",
          "1 2 donor",
          "1 3 donor",
          "1 5 donor",
          "1 6 donor",
          "3 3 4 11 cation",
          "5 3 4 7 8 11 rings",
          "6 2 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 15
    }
  }
}