PC-Compounds ::= {
  {
    id {
      id cid 76720
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
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        10,
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        12,
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      },
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        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
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        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
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      },
      order {
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        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
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        type {
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          units-angstroms
        },
        aid {
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          7,
          8,
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          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
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              { -34132, 10, -4 },
              { 34131, 10, -4 },
              { -26179, 10, -4 },
              { 2618, 10, -3 },
              { -10896, 10, -4 },
              { 10896, 10, -4 },
              { -7077, 10, -4 },
              { 7076, 10, -4 },
              { -2375, 10, -3 },
              { 2375, 10, -3 },
              { -13598, 10, -4 },
              { 13596, 10, -4 },
              { -42834, 10, -4 },
              { 42834, 10, -4 }
            },
            y {
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              { -5154, 10, -4 },
              { -5155, 10, -4 },
              { 1614, 10, -3 },
              { 16139, 10, -4 },
              { -2268, 10, -4 },
              { -2268, 10, -4 },
              { -15482, 10, -4 },
              { -15482, 10, -4 },
              { 3839, 10, -4 },
              { 3839, 10, -4 },
              { -24103, 10, -4 },
              { -24102, 10, -4 },
              { -622, 10, -4 },
              { -624, 10, -4 }
            },
            z {
              { 6, 10, -4 },
              { -2, 10, -3 },
              { -1, 10, -4 },
              { 5, 10, -4 },
              { -5, 10, -4 },
              { 9, 10, -4 },
              { 1, 10, -4 },
              { 7, 10, -4 },
              { 1, 10, -4 },
              { 3, 10, -4 },
              { -6, 10, -4 },
              { 6, 10, -4 },
              { -4, 10, -4 },
              { -28, 10, -4 },
              { -1, 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 "00012BB000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 102245, 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 { 4072, 10, -2 }
              },
              {
                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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                  "20653085 51 18341061756279062024",
                  "21028194 46 18410858767263542224",
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                  "23552423 10 18266740173621895263",
                  "2748010 2 18267026235533760494",
                  "29004967 10 9007052470070650294",
                  "5084963 1 18273495675788348641"
                }
              },
              {
                urn {
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                  version "1.8.3",
                  software "OEShape",
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                  release "2012.11.26"
                },
                value fvec {
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                  { 0, 10, 0 },
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 417611, 10, -3 }
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              {
                urn {
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                  software "OEShape",
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                  release "2012.11.26"
                },
                value fval { 1109, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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              name "RMSD",
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            },
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          },
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              release "2010.05.05"
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            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 0.81",
          "12 0.15",
          "13 0.15",
          "14 0.5",
          "15 0.5",
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          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "6 0.05",
          "7 0.05",
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        }
      },
      {
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          release "2012.11.26"
        },
        value fval { 2, 10, 0 }
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      {
        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"
        },
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          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 2 4 10 anion",
          "3 3 5 11 anion",
          "5 1 6 7 8 9 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 1
    }
  }
}