PC-Compounds ::= {
  {
    id {
      id cid 8076
    },
    atoms {
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        2,
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        5,
        6,
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      element {
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        c,
        h,
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      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
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      },
      order {
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        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,
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -6128, 10, -4 },
              { 2986, 10, -3 },
              { 603, 10, -3 },
              { -17439, 10, -4 },
              { 17701, 10, -4 },
              { -30025, 10, -4 },
              { 6555, 10, -4 },
              { 6494, 10, -4 },
              { -17241, 10, -4 },
              { -17275, 10, -4 },
              { 17428, 10, -4 },
              { 17484, 10, -4 },
              { -3895, 10, -3 },
              { -30327, 10, -4 },
              { -3029, 10, -3 },
              { 30018, 10, -4 }
            },
            y {
              { 3157, 10, -4 },
              { -1923, 10, -4 },
              { -4226, 10, -4 },
              { -5439, 10, -4 },
              { 5459, 10, -4 },
              { 2972, 10, -4 },
              { -10661, 10, -4 },
              { -10701, 10, -4 },
              { -1169, 10, -3 },
              { -11916, 10, -4 },
              { 12135, 10, -4 },
              { 11736, 10, -4 },
              { -3346, 10, -4 },
              { 9377, 10, -4 },
              { 9597, 10, -4 },
              { -7152, 10, -4 }
            },
            z {
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              { 5, 10, -3 },
              { 7, 10, -4 },
              { -6, 10, -3 },
              { -89, 10, -4 },
              { 19, 10, -4 },
              { 8872, 10, -4 },
              { -8834, 10, -4 },
              { -9057, 10, -4 },
              { 8777, 10, -4 },
              { 8586, 10, -4 },
              { -9054, 10, -4 },
              { -79, 10, -4 },
              { 8896, 10, -4 },
              { -8696, 10, -4 },
              { 8247, 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 "00001F8C00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 50745, 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 {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 76, 10, -2 },
                  { 58, 10, -2 },
                  { 2, 10, -2 },
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                  { 5, 10, -2 },
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                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                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 { 189343, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 762, 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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          "2 -0.68",
          "3 0.28",
          "4 0.28",
          "5 0.28"
        }
      },
      {
        urn {
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          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 2 donor"
        }
      }
    },
    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 1
    }
  }
}