PC-Compounds ::= {
  {
    id {
      id cid 1043
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
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      },
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        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        7,
        8,
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      },
      order {
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        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 11786, 10, -4 },
              { 11669, 10, -4 },
              { -11485, 10, -4 },
              { -23861, 10, -4 },
              { 29, 10, -3 },
              { 79, 10, -4 },
              { -12035, 10, -4 },
              { 23241, 10, -4 },
              { 23176, 10, -4 },
              { -2286, 10, -3 },
              { -12776, 10, -4 },
              { 32406, 10, -4 },
              { 32307, 10, -4 },
              { -32131, 10, -4 }
            },
            y {
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              { -1372, 10, -3 },
              { -1377, 10, -3 },
              { 6772, 10, -4 },
              { 6936, 10, -4 },
              { -7028, 10, -4 },
              { 13183, 10, -4 },
              { 6961, 10, -4 },
              { -6717, 10, -4 },
              { -657, 10, -3 },
              { 24022, 10, -4 },
              { 12715, 10, -4 },
              { -12534, 10, -4 },
              { -12166, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { 1, 10, -4 },
              { 2, 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 "0000041300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 304875, 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 { 30629, 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 18261113001753929494",
                  "2748010 2 18410855490198207782",
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                  "369184 2 18410852161635483065",
                  "5084963 1 18343864411386621040"
                }
              },
              {
                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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                  { 155, 10, -2 },
                  { 58, 10, -2 },
                  { 3, 10, -2 },
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                  { 0, 10, 0 },
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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 { 410702, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 957, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
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              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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    },
    props {
      {
        urn {
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          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "2 -0.62",
          "3 -0.62",
          "4 -0.62",
          "5 0.31",
          "6 0.62",
          "7 0.16",
          "8 0.16",
          "9 0.16"
        }
      },
      {
        urn {
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 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 4 acceptor",
          "3 2 3 6 cation",
          "3 3 4 10 cation",
          "6 1 2 5 6 8 9 rings",
          "6 3 4 5 6 7 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}