PC-Compounds ::= {
  {
    id {
      id cid 7895
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
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      },
      element {
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        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
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      }
    },
    bonds {
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        2,
        2,
        2,
        2,
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        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
      }
    },
    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 {
              { 12198, 10, -4 },
              { -14402, 10, -4 },
              { -3011, 10, -4 },
              { -27968, 10, -4 },
              { 10668, 10, -4 },
              { 22515, 10, -4 },
              { -3658, 10, -4 },
              { -37, 10, -2 },
              { -13732, 10, -4 },
              { -13522, 10, -4 },
              { -29294, 10, -4 },
              { -29077, 10, -4 },
              { -35979, 10, -4 },
              { 22169, 10, -4 },
              { 22361, 10, -4 },
              { 31777, 10, -4 }
            },
            y {
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              { -413, 10, -3 },
              { 6021, 10, -4 },
              { 2721, 10, -4 },
              { -572, 10, -4 },
              { 8737, 10, -4 },
              { 12185, 10, -4 },
              { 12575, 10, -4 },
              { -10683, 10, -4 },
              { -10562, 10, -4 },
              { 8969, 10, -4 },
              { 906, 10, -3 },
              { -4735, 10, -4 },
              { 14962, 10, -4 },
              { 15002, 10, -4 },
              { 2923, 10, -4 }
            },
            z {
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              { -1, 10, -3 },
              { -223, 10, -4 },
              { 124, 10, -4 },
              { -26, 10, -4 },
              { 124, 10, -4 },
              { -9257, 10, -4 },
              { 8532, 10, -4 },
              { -8776, 10, -4 },
              { 8827, 10, -4 },
              { -8767, 10, -4 },
              { 898, 10, -3 },
              { 261, 10, -4 },
              { 9099, 10, -4 },
              { -8828, 10, -4 },
              { 209, 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 "00001ED700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2192, 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 { 10148, 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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                  "14390081 3 18273213131565579129",
                  "20096714 4 18341894146848090912",
                  "21040471 1 18338517572488031438",
                  "23552449 11 18115576046348692130",
                  "29004967 10 18186526509513124105",
                  "5460574 1 9295293837254662433"
                }
              },
              {
                urn {
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                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 104, 10, -2 },
                  { 6, 10, -1 },
                  { 137, 10, -2 },
                  { 18, 10, -2 },
                  { 0, 10, 0 },
                  { -67, 10, -2 },
                  { 3, 10, -2 },
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                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { -2, 10, -2 },
                  { 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 { 205336, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 783, 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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              8,
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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 {
          "4",
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          "3 0.06",
          "5 0.45",
          "6 0.06"
        }
      },
      {
        urn {
          label "Count",
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          version "1.7.6",
          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 {
          "2",
          "1 1 acceptor",
          "1 4 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 3
    }
  }
}