PC-Compounds ::= {
  {
    id {
      id cid 160128
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      element {
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        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10
      },
      aid2 {
        5,
        21,
        7,
        23,
        10,
        6,
        19,
        20,
        6,
        7,
        11,
        8,
        12,
        9,
        13,
        10,
        14,
        15,
        16,
        17,
        18,
        22
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 8,
        bottom 5,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 5,
        below 13,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
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              { -4908, 10, -4 },
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              { -3876, 10, -4 },
              { 19437, 10, -4 },
              { -18187, 10, -4 },
              { 27964, 10, -4 },
              { -25486, 10, -4 },
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              { 643, 10, -4 },
              { 19805, 10, -4 },
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              { -18001, 10, -4 },
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              { 23813, 10, -4 },
              { 38175, 10, -4 },
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              { -27132, 10, -4 },
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            },
            y {
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              { -5197, 10, -4 },
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              { -14153, 10, -4 },
              { -7557, 10, -4 },
              { -13933, 10, -4 },
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              { 18534, 10, -4 },
              { 16935, 10, -4 },
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              { -23051, 10, -4 },
              { -26982, 10, -4 },
              { 8076, 10, -4 },
              { -4526, 10, -4 },
              { -702, 10, -4 }
            },
            z {
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              { 3284, 10, -4 },
              { 7347, 10, -4 },
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              { -3516, 10, -4 },
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              { -17768, 10, -4 },
              { 12968, 10, -4 },
              { -14185, 10, -4 }
            },
            data {
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 128122, 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 { 35527, 10, -3 }
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              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
                urn {
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                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Shape",
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            }
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        },
        data {
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            },
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          {
            urn {
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              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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      {
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          release "2012.11.26"
        },
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          "1 2 donor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor"
        }
      }
    },
    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 2
    }
  }
}