PC-Compounds ::= {
  {
    id {
      id cid 1807
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
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      },
      element {
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        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
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        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
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      aid2 {
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        6,
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        12,
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        14,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
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              { 18199, 10, -4 },
              { 18231, 10, -4 },
              { -22196, 10, -4 },
              { -21893, 10, -4 },
              { -16625, 10, -4 },
              { -2783, 10, -4 },
              { 4176, 10, -4 },
              { 4211, 10, -4 },
              { 2382, 10, -3 },
              { 418, 10, -4 },
              { 2981, 10, -4 },
              { 304, 10, -3 },
              { 481, 10, -4 },
              { 34511, 10, -4 },
              { 22777, 10, -4 }
            },
            y {
              { -511, 10, -4 },
              { -11902, 10, -4 },
              { 11841, 10, -4 },
              { -10855, 10, -4 },
              { 11175, 10, -4 },
              { 93, 10, -4 },
              { -47, 10, -4 },
              { -12622, 10, -4 },
              { 12731, 10, -4 },
              { 97, 10, -4 },
              { -21735, 10, -4 },
              { -13977, 10, -4 },
              { 14616, 10, -4 },
              { 21611, 10, -4 },
              { 26, 10, -4 },
              { 364, 10, -4 }
            },
            z {
              { 21233, 10, -4 },
              { -19, 10, -3 },
              { 386, 10, -4 },
              { -4799, 10, -4 },
              { -4892, 10, -4 },
              { -2998, 10, -4 },
              { 1968, 10, -4 },
              { -2923, 10, -4 },
              { -2308, 10, -4 },
              { -5476, 10, -4 },
              { 1878, 10, -4 },
              { -13756, 10, -4 },
              { -13064, 10, -4 },
              { 2931, 10, -4 },
              { -3163, 10, -4 },
              { -16394, 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 "0000070F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 257889, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35637, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "23552423 10 18334295357511306734",
                  "29004967 10 18408329882051055250",
                  "5084963 1 18200322142104832956",
                  "528886 8 18339634555874008053"
                }
              },
              {
                urn {
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                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 286, 10, -2 },
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                  { 112, 10, -2 },
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                  { 12, 10, -2 },
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                  { -57, 10, -2 },
                  { -15, 10, -2 },
                  { 8, 10, -2 }
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              },
              {
                urn {
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                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 354511, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
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                  release "2012.11.26"
                },
                value fval { 1138, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
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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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          "2 -0.56",
          "3 -0.56",
          "4 -0.52",
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          "6 0.8",
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          "8 0.28",
          "9 0.28"
        }
      },
      {
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 22, 10, -1 }
      },
      {
        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",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "6 2 3 7 8 9 10 rings"
        }
      }
    },
    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
    }
  }
}