PC-Compounds ::= {
  {
    id {
      id cid 119
    },
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        2,
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        4,
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        6,
        7,
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        9,
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        h,
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      }
    },
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      order {
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        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
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        single
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
        aid {
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          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -27304, 10, -4 },
              { -16893, 10, -4 },
              { 33244, 10, -4 },
              { 877, 10, -3 },
              { -3425, 10, -4 },
              { 21933, 10, -4 },
              { -16326, 10, -4 },
              { 8387, 10, -4 },
              { 8363, 10, -4 },
              { -3262, 10, -4 },
              { -3327, 10, -4 },
              { 22528, 10, -4 },
              { 22567, 10, -4 },
              { 32661, 10, -4 },
              { 32696, 10, -4 },
              { -35607, 10, -4 }
            },
            y {
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              { -13065, 10, -4 },
              { -3603, 10, -4 },
              { -2175, 10, -4 },
              { 6976, 10, -4 },
              { 559, 10, -3 },
              { -835, 10, -4 },
              { -8168, 10, -4 },
              { -9285, 10, -4 },
              { 12875, 10, -4 },
              { 1378, 10, -3 },
              { 11429, 10, -4 },
              { 12609, 10, -4 },
              { -10248, 10, -4 },
              { -9161, 10, -4 },
              { 1889, 10, -4 }
            },
            z {
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              { -235, 10, -4 },
              { 278, 10, -4 },
              { 236, 10, -4 },
              { -316, 10, -4 },
              { -314, 10, -4 },
              { 11, 10, -4 },
              { 9431, 10, -4 },
              { -8123, 10, -4 },
              { -9545, 10, -4 },
              { 8269, 10, -4 },
              { -956, 10, -3 },
              { 8069, 10, -4 },
              { -7431, 10, -4 },
              { 8806, 10, -4 },
              { 43, 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 "0000007700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -8811, 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 { 2543, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "14390081 3 18272929435921925928",
                  "16714656 1 18335420153659013909",
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                  "29004967 10 16917075472839388930",
                  "5460574 1 9295290538598466308"
                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 58, 10, -2 },
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                  { 1, 10, -2 },
                  { 2, 10, -2 },
                  { -1, 10, -2 },
                  { -3, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 228478, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 821, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
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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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          "14 0.36",
          "15 0.36",
          "16 0.5",
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          "3 -0.99",
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          "6 0.27",
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        }
      },
      {
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 7 anion"
        }
      }
    },
    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
    }
  }
}