PC-Compounds ::= {
  {
    id {
      id cid 12524
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
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        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6
      },
      aid2 {
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        6,
        4,
        5,
        7,
        8,
        6,
        9,
        10,
        11,
        12
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { -24825, 10, -4 },
              { 24824, 10, -4 },
              { -3577, 10, -4 },
              { 3578, 10, -4 },
              { -1864, 10, -3 },
              { 1864, 10, -3 },
              { -889, 10, -4 },
              { -602, 10, -4 },
              { 888, 10, -4 },
              { 603, 10, -4 },
              { -24058, 10, -4 },
              { 24059, 10, -4 }
            },
            y {
              { -5087, 10, -4 },
              { 5087, 10, -4 },
              { 6718, 10, -4 },
              { -6718, 10, -4 },
              { 5486, 10, -4 },
              { -5486, 10, -4 },
              { 12501, 10, -4 },
              { 12582, 10, -4 },
              { -12501, 10, -4 },
              { -12582, 10, -4 },
              { 15082, 10, -4 },
              { -15082, 10, -4 }
            },
            z {
              { -28, 10, -3 },
              { -28, 10, -3 },
              { -1, 10, -3 },
              { -1, 10, -3 },
              { 29, 10, -3 },
              { 29, 10, -3 },
              { -8918, 10, -4 },
              { 8757, 10, -4 },
              { -8918, 10, -4 },
              { 8757, 10, -4 },
              { 919, 10, -4 },
              { 919, 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 "000030EC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 17793, 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 { 10149, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "14390081 3 18342453733720995176",
                  "16714656 1 18201719565433188431",
                  "20096714 4 18411418397602915088",
                  "24536 1 17914323576762202992",
                  "29004967 10 18408890628654585745",
                  "5460574 1 9295288339353567233"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11174, 10, -2 },
                  { 354, 10, -2 },
                  { 92, 10, -2 },
                  { 58, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -2, 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 { 198752, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 715, 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"
            },
            value ivec {
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              6,
              10,
              13,
              17,
              8,
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              14,
              7,
              4,
              16,
              18,
              3,
              2,
              15,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.57",
          "11 0.06",
          "12 0.06",
          "2 -0.57",
          "3 0.06",
          "4 0.06",
          "5 0.45",
          "6 0.45"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          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 {
          "2",
          "1 1 acceptor",
          "1 2 acceptor"
        }
      }
    },
    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
    }
  }
}