PC-Compounds ::= {
  {
    id {
      id cid 6857442
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10
      },
      aid2 {
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        19,
        7,
        21,
        8,
        22,
        10,
        6,
        7,
        11,
        8,
        12,
        13,
        9,
        14,
        10,
        15,
        16,
        17,
        18,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 5,
        below 14,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 6,
        bottom 10,
        below 15,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
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              { -37719, 10, -4 },
              { 9643, 10, -4 },
              { -2861, 10, -4 },
              { 22199, 10, -4 },
              { -15797, 10, -4 },
              { 34836, 10, -4 },
              { -27714, 10, -4 },
              { 8088, 10, -4 },
              { -1263, 10, -4 },
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              { 13226, 10, -4 },
              { -26984, 10, -4 },
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            },
            y {
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              { -14535, 10, -4 },
              { 13849, 10, -4 },
              { -507, 10, -3 },
              { 4197, 10, -4 },
              { -4805, 10, -4 },
              { -3724, 10, -4 },
              { 2298, 10, -4 },
              { 4799, 10, -4 },
              { -7028, 10, -4 },
              { 12397, 10, -4 },
              { -13181, 10, -4 },
              { -9167, 10, -4 },
              { -8046, 10, -4 },
              { 5582, 10, -4 },
              { 846, 10, -3 },
              { -116, 10, -3 },
              { 13359, 10, -4 },
              { 2796, 10, -4 },
              { -15954, 10, -4 },
              { -19566, 10, -4 },
              { 1118, 10, -3 }
            },
            z {
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              { 4436, 10, -4 },
              { 3968, 10, -4 },
              { 1297, 10, -4 },
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              { 5357, 10, -4 },
              { -3324, 10, -4 },
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              { -1374, 10, -3 },
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              { 12287, 10, -4 },
              { -17868, 10, -4 },
              { -9309, 10, -4 },
              { -712, 10, -4 },
              { 13786, 10, -4 }
            },
            data {
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 116571, 10, -4 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35534, 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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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 115, 10, -2 },
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              },
              {
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                value fval { 33821, 10, -2 }
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              {
                urn {
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                  release "2012.11.26"
                },
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              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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              name "ID List",
              datatype uintvec,
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        }
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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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      },
      {
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      {
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          "1 3 acceptor",
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          "1 4 acceptor"
        }
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}