PC-Compounds ::= {
  {
    id {
      id cid 8374
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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      },
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        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        4,
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        4,
        5,
        6,
        6,
        7,
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        6,
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      },
      order {
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        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 4758, 10, -4 },
              { 21945, 10, -4 },
              { 24468, 10, -4 },
              { 2561, 10, -4 },
              { -3999, 10, -4 },
              { -482, 10, -3 },
              { -17939, 10, -4 },
              { -1876, 10, -3 },
              { -2532, 10, -3 },
              { 17107, 10, -4 },
              { 135, 10, -4 },
              { -23206, 10, -4 },
              { -24508, 10, -4 },
              { -36174, 10, -4 },
              { 31733, 10, -4 }
            },
            y {
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              { 11121, 10, -4 },
              { -198, 10, -3 },
              { 2461, 10, -4 },
              { -9777, 10, -4 },
              { 14242, 10, -4 },
              { -10235, 10, -4 },
              { 13784, 10, -4 },
              { 1545, 10, -4 },
              { 3432, 10, -4 },
              { 23858, 10, -4 },
              { -1969, 10, -3 },
              { 22954, 10, -4 },
              { 119, 10, -3 },
              { 11726, 10, -4 }
            },
            z {
              { -2283, 10, -4 },
              { -9382, 10, -4 },
              { 9019, 10, -4 },
              { 491, 10, -4 },
              { -833, 10, -4 },
              { 1642, 10, -4 },
              { -1006, 10, -4 },
              { 147, 10, -3 },
              { 145, 10, -4 },
              { 737, 10, -4 },
              { 2724, 10, -4 },
              { -203, 10, -3 },
              { 2378, 10, -4 },
              { 15, 10, -4 },
              { -9151, 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 "000020B600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 28443, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20355, 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 18264776462844516103",
                  "241688 4 17328307943854118979",
                  "2748010 2 17979629366731959677",
                  "369184 2 17846768624579271953",
                  "5084963 1 18202291281420051018"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
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                  { 203, 10, -2 },
                  { 74, 10, -2 },
                  { 16, 10, -2 },
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                  { 1, 10, -2 },
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                  { 28, 10, -2 },
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                  { -21, 10, -2 }
                }
              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 403065, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1133, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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            },
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          },
          {
            urn {
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              release "2010.05.05"
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            value ivec {
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      }
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    props {
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          label "Charge",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "10 0.63",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 0.09",
          "5 0.18",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
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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",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 10 anion",
          "6 4 5 6 7 8 9 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
    }
  }
}