PC-Compounds ::= {
  {
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      id cid 4362
    },
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        2,
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        4,
        5,
        6,
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        10,
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        h,
        h,
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      }
    },
    bonds {
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        3,
        3,
        4,
        4,
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        5,
        6,
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      },
      order {
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        single,
        single,
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        single,
        single,
        single,
        single,
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        double,
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      }
    },
    coords {
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        type {
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        },
        aid {
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          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -1002, 10, -4 },
              { -1134, 10, -4 },
              { 3265, 10, -4 },
              { 17408, 10, -4 },
              { -4274, 10, -4 },
              { -4317, 10, -4 },
              { 25915, 10, -4 },
              { -17919, 10, -4 },
              { -17943, 10, -4 },
              { 19653, 10, -4 },
              { 19689, 10, -4 },
              { 23907, 10, -4 },
              { 2387, 10, -3 },
              { 36546, 10, -4 },
              { -26274, 10, -4 },
              { -26325, 10, -4 }
            },
            y {
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              { 23021, 10, -4 },
              { 8, 10, -4 },
              { 36, 10, -4 },
              { -11291, 10, -4 },
              { 11271, 10, -4 },
              { 54, 10, -4 },
              { -671, 10, -3 },
              { 6626, 10, -4 },
              { 894, 10, -3 },
              { -8858, 10, -4 },
              { -879, 10, -3 },
              { 8891, 10, -4 },
              { 76, 10, -4 },
              { -13241, 10, -4 },
              { 13122, 10, -4 }
            },
            z {
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              { 133, 10, -3 },
              { 2342, 10, -4 },
              { 5525, 10, -4 },
              { 639, 10, -4 },
              { 642, 10, -4 },
              { -7008, 10, -4 },
              { -2402, 10, -4 },
              { -2402, 10, -4 },
              { 11495, 10, -4 },
              { 11495, 10, -4 },
              { -13146, 10, -4 },
              { -13145, 10, -4 },
              { -4413, 10, -4 },
              { -4276, 10, -4 },
              { -4274, 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 "0000110A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 36067, 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 }
              },
              {
                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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                  "16714656 1 18410578387587875116",
                  "18185500 45 18261385710807838578",
                  "21040471 1 18338507530601279386",
                  "23552423 10 18046627806690639574",
                  "2748010 2 18266166417514790109",
                  "29004967 10 15985099717374380434",
                  "5084963 1 18129379302591630314"
                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 193, 10, -2 },
                  { 71, 10, -2 },
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              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 347182, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 982, 10, -1 }
              }
            }
          }
        },
        data {
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            urn {
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            value fval { 4, 10, -1 }
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          {
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              release "2010.05.05"
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    props {
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          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "16 0.15",
          "2 -0.57",
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          "4 0.3",
          "5 0.62",
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        }
      },
      {
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          release "2012.01.18"
        },
        value fval { 12, 10, -1 }
      },
      {
        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",
          "5 3 5 6 8 9 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
    }
  }
}