PC-Compounds ::= {
  {
    id {
      id cid 7298
    },
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        2,
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        4,
        5,
        6,
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        h,
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        h,
        h,
        h,
        h,
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      }
    },
    bonds {
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        2,
        2,
        2,
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        3,
        3,
        4,
        4,
        4,
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      },
      order {
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        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
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        type {
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          units-angstroms
        },
        aid {
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
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          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -18388, 10, -4 },
              { -8632, 10, -4 },
              { 19, 10, -4 },
              { 878, 10, -4 },
              { 11592, 10, -4 },
              { 1453, 10, -3 },
              { -13967, 10, -4 },
              { 3853, 10, -4 },
              { -5307, 10, -4 },
              { -2459, 10, -4 },
              { 1606, 10, -4 },
              { 2026, 10, -3 },
              { 8482, 10, -4 },
              { 19869, 10, -4 },
              { 20759, 10, -4 },
              { -2354, 10, -3 }
            },
            y {
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              { -941, 10, -4 },
              { 11624, 10, -4 },
              { -12596, 10, -4 },
              { 8204, 10, -4 },
              { -632, 10, -3 },
              { -2227, 10, -4 },
              { 13364, 10, -4 },
              { 20572, 10, -4 },
              { -1853, 10, -3 },
              { -19315, 10, -4 },
              { 14683, 10, -4 },
              { 9111, 10, -4 },
              { -11455, 10, -4 },
              { -6865, 10, -4 },
              { -8217, 10, -4 }
            },
            z {
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              { 4622, 10, -4 },
              { 4834, 10, -4 },
              { 1744, 10, -4 },
              { -4433, 10, -4 },
              { -1056, 10, -4 },
              { 14094, 10, -4 },
              { 14957, 10, -4 },
              { 1481, 10, -4 },
              { -684, 10, -3 },
              { 10365, 10, -4 },
              { -2847, 10, -4 },
              { -14908, 10, -4 },
              { -9107, 10, -4 },
              { 7954, 10, -4 },
              { -5631, 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 "00001C8200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 7718, 10, -3 }
              },
              {
                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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                  "21015797 1 9222075111492624896",
                  "21040471 1 18265051516697244232",
                  "29004967 10 18336834108363847587",
                  "5943 1 11793612502681704896"
                }
              },
              {
                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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                  { 13, 10, -1 },
                  { 76, 10, -2 },
                  { 25, 10, -2 },
                  { 2, 10, -2 },
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                  { 8, 10, -2 },
                  { -6, 10, -2 },
                  { -6, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 225635, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 741, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
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              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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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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          "16 0.4",
          "2 0.28"
        }
      },
      {
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          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 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 1 donor",
          "5 2 3 4 5 6 rings"
        }
      }
    },
    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
    }
  }
}