PC-Compounds ::= {
  {
    id {
      id cid 10927
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
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      },
      element {
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        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
          7,
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          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
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              { 21038, 10, -4 },
              { -14093, 10, -4 },
              { -2841, 10, -4 },
              { -27753, 10, -4 },
              { 10883, 10, -4 },
              { -1331, 10, -3 },
              { -13148, 10, -4 },
              { -3658, 10, -4 },
              { -3581, 10, -4 },
              { -28969, 10, -4 },
              { -29145, 10, -4 },
              { -3566, 10, -3 },
              { 30766, 10, -4 },
              { 19236, 10, -4 }
            },
            y {
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              { 8896, 10, -4 },
              { -4293, 10, -4 },
              { 6012, 10, -4 },
              { 2366, 10, -4 },
              { -426, 10, -4 },
              { -10647, 10, -4 },
              { -109, 10, -2 },
              { 12429, 10, -4 },
              { 12409, 10, -4 },
              { 8498, 10, -4 },
              { 8785, 10, -4 },
              { -52, 10, -2 },
              { 6015, 10, -4 },
              { 18885, 10, -4 }
            },
            z {
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              { 36, 10, -4 },
              { -123, 10, -4 },
              { -87, 10, -4 },
              { 122, 10, -4 },
              { 4, 10, -4 },
              { -9025, 10, -4 },
              { 8577, 10, -4 },
              { 8769, 10, -4 },
              { -8962, 10, -4 },
              { 9109, 10, -4 },
              { -8635, 10, -4 },
              { 79, 10, -4 },
              { 97, 10, -4 },
              { -2, 10, -4 }
            },
            data {
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                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00002AAF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 27936, 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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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 59, 10, -2 },
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                }
              },
              {
                urn {
                  label "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 19907, 10, -2 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 74, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
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              datatype uintvec,
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              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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          "15 0.37",
          "2 -0.8",
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          "6 0.57"
        }
      },
      {
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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 donor",
          "1 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 6,
      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 2
    }
  }
}