PC-Compounds ::= {
  {
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      id cid 4807
    },
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        2,
        3,
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        5,
        6,
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        10,
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        c,
        c,
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        c,
        c,
        h,
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        h,
        h,
        h,
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      }
    },
    bonds {
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        16
      },
      order {
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        double,
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        double,
        single,
        double,
        single,
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        single,
        single,
        single,
        double,
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      }
    },
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        },
        aid {
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          11,
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        },
        conformers {
          {
            x {
              { 26107, 10, -4 },
              { -26099, 10, -4 },
              { 6928, 10, -4 },
              { -6928, 10, -4 },
              { 13855, 10, -4 },
              { -13859, 10, -4 },
              { 6924, 10, -4 },
              { -6932, 10, -4 },
              { 1445, 10, -3 },
              { -14446, 10, -4 },
              { 24648, 10, -4 },
              { -24651, 10, -4 },
              { 12314, 10, -4 },
              { -12326, 10, -4 },
              { 9262, 10, -4 },
              { -9257, 10, -4 }
            },
            y {
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              { -1559, 10, -3 },
              { -205, 10, -3 },
              { -2052, 10, -4 },
              { 10031, 10, -4 },
              { 10027, 10, -4 },
              { 2211, 10, -3 },
              { 22108, 10, -4 },
              { -14499, 10, -4 },
              { -14504, 10, -4 },
              { 10251, 10, -4 },
              { 10243, 10, -4 },
              { 31518, 10, -4 },
              { 31515, 10, -4 },
              { -23278, 10, -4 },
              { -23281, 10, -4 }
            },
            z {
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              { 2196, 10, -4 },
              { 794, 10, -4 },
              { -8, 10, -2 },
              { 1595, 10, -4 },
              { -1595, 10, -4 },
              { 799, 10, -4 },
              { -797, 10, -4 },
              { 1667, 10, -4 },
              { -1669, 10, -4 },
              { 2879, 10, -4 },
              { -2878, 10, -4 },
              { 1429, 10, -4 },
              { -1423, 10, -4 },
              { 5845, 10, -4 },
              { -585, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000012C700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 286289, 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 { 15223, 10, -3 }
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              {
                urn {
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                  "20871998 184 18128814136245609214",
                  "20871998 22 18413114973772215118",
                  "21040471 1 17546159706220160602",
                  "23552423 10 18260833700130780510",
                  "241688 4 18409448059490713841",
                  "2748010 2 18411129238539328404"
                }
              },
              {
                urn {
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                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 266, 10, -2 },
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                  { 1, 10, -2 },
                  { 16, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 408073, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1092, 10, -1 }
              }
            }
          }
        },
        data {
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            urn {
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            },
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          {
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              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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          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.06",
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          "4 0.09",
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      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 2 acceptor",
          "6 3 4 5 6 7 8 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
    }
  }
}