PC-Compounds ::= {
  {
    id {
      id cid 22253347
    },
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        2,
        3,
        4,
        5,
        6,
        7,
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      },
      element {
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        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
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      },
      order {
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        single,
        single,
        double,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
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              { -15332, 10, -4 },
              { -7018, 10, -4 },
              { 5316, 10, -4 },
              { 24826, 10, -4 },
              { -1745, 10, -4 },
              { 3223, 10, -4 },
              { -18009, 10, -4 },
              { 17062, 10, -4 },
              { 18563, 10, -4 },
              { -28097, 10, -4 },
              { 22154, 10, -4 },
              { 25085, 10, -4 }
            },
            y {
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              { -2369, 10, -4 },
              { 18316, 10, -4 },
              { -15162, 10, -4 },
              { -498, 10, -4 },
              { -3756, 10, -4 },
              { 918, 10, -3 },
              { 11065, 10, -4 },
              { 10604, 10, -4 },
              { -12514, 10, -4 },
              { 14964, 10, -4 },
              { 20152, 10, -4 },
              { -21182, 10, -4 }
            },
            z {
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 1, 10, -4 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "01538F2300000001"
              },
              {
                urn {
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                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 153719, 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 { 25977, 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 18260834773767187382",
                  "241688 4 18408886213333454945",
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              },
              {
                urn {
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                  version "1.8.1",
                  software "OEShape",
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                  release "2012.01.18"
                },
                value fvec {
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                  { 59, 10, -2 },
                  { 62, 10, -2 },
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                  { 0, 10, 0 },
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              },
              {
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                  version "2.1",
                  software "PubChem",
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                },
                value fval { 402946, 10, -3 }
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              {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1049, 10, -1 }
              }
            }
          }
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        data {
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            urn {
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            value fval { 4, 10, -1 }
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          {
            urn {
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              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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    },
    props {
      {
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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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          "5 -0.62",
          "6 0.11",
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          "8 0.04",
          "9 0.16"
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      },
      {
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          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "3 2 4 6 cation",
          "3 4 5 10 cation",
          "5 2 3 6 7 8 rings",
          "6 4 5 6 7 9 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
    }
  }
}