PC-Compounds ::= {
  {
    id {
      id cid 11829487
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
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      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
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        9,
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      },
      aid2 {
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        6,
        22,
        7,
        23,
        5,
        7,
        8,
        10,
        6,
        11,
        9,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 8,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 4,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 9,
        bottom 5,
        below 12,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          14,
          15,
          16,
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          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
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              { -19442, 10, -4 },
              { -9313, 10, -4 },
              { 329, 10, -3 },
              { 14882, 10, -4 },
              { -14571, 10, -4 },
              { -20709, 10, -4 },
              { 26966, 10, -4 },
              { -6473, 10, -4 },
              { 6669, 10, -4 },
              { 1188, 10, -3 },
              { -6997, 10, -4 },
              { -22917, 10, -4 },
              { -17401, 10, -4 },
              { -29281, 10, -4 },
              { -24152, 10, -4 },
              { 24626, 10, -4 },
              { 3524, 10, -3 },
              { 30637, 10, -4 },
              { -2572, 10, -4 },
              { 26025, 10, -4 },
              { -22762, 10, -4 }
            },
            y {
              { -1576, 10, -3 },
              { 1485, 10, -3 },
              { -6999, 10, -4 },
              { 6871, 10, -4 },
              { -1963, 10, -4 },
              { 1315, 10, -4 },
              { 603, 10, -3 },
              { 3369, 10, -4 },
              { -7715, 10, -4 },
              { 17306, 10, -4 },
              { -559, 10, -4 },
              { -26, 10, -4 },
              { 8775, 10, -4 },
              { 13027, 10, -4 },
              { 4533, 10, -4 },
              { 10015, 10, -4 },
              { -6948, 10, -4 },
              { -18238, 10, -4 },
              { -4838, 10, -4 },
              { -6681, 10, -4 },
              { -17227, 10, -4 },
              { 16712, 10, -4 },
              { -6828, 10, -4 }
            },
            z {
              { 475, 10, -3 },
              { -1431, 10, -4 },
              { -13163, 10, -4 },
              { 4195, 10, -4 },
              { 6289, 10, -4 },
              { -3294, 10, -4 },
              { -10245, 10, -4 },
              { 13815, 10, -4 },
              { -916, 10, -4 },
              { 6071, 10, -4 },
              { 16632, 10, -4 },
              { -13732, 10, -4 },
              { -17627, 10, -4 },
              { -11503, 10, -4 },
              { 24191, 10, -4 },
              { 12302, 10, -4 },
              { 12568, 10, -4 },
              { -2775, 10, -4 },
              { -7496, 10, -4 },
              { 9356, 10, -4 },
              { -4508, 10, -4 },
              { -7772, 10, -4 },
              { -223, 10, -2 }
            },
            data {
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                  software "PubChem",
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              {
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 175509, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 3553, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 2, 10, -2 },
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                  { 1, 10, -2 },
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                  { 38, 10, -2 },
                  { 0, 10, 0 },
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                  { 4, 10, -2 },
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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              {
                urn {
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1075, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
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            }
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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"
        },
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          "23 0.4",
          "3 -0.68",
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      },
      {
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        value fval { 3, 10, 0 }
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      {
        urn {
          label "Features",
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          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 8 hydrophobe"
        }
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}