PC-Compounds ::= {
  {
    id {
      id cid 6140
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        20,
        21,
        22,
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      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12
      },
      aid2 {
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        23,
        9,
        5,
        18,
        19,
        5,
        6,
        13,
        14,
        9,
        15,
        7,
        8,
        10,
        16,
        11,
        17,
        12,
        20,
        12,
        21,
        22
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 4,
        bottom 9,
        below 15,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          14,
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          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
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              { -27945, 10, -4 },
              { -609, 10, -3 },
              { -16652, 10, -4 },
              { 7593, 10, -4 },
              { 11082, 10, -4 },
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              { 26567, 10, -4 },
              { 3597, 10, -3 },
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              { -19362, 10, -4 }
            },
            y {
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              { 4612, 10, -4 },
              { -8355, 10, -4 },
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              { -4925, 10, -4 },
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              { 20589, 10, -4 },
              { 8943, 10, -4 },
              { -1484, 10, -3 },
              { 23068, 10, -4 },
              { 25968, 10, -4 },
              { 1545, 10, -3 },
              { -23305, 10, -4 },
              { 14516, 10, -4 },
              { -8665, 10, -4 },
              { -24531, 10, -4 }
            },
            z {
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              { 4554, 10, -4 },
              { -1118, 10, -4 },
              { 7905, 10, -4 },
              { -2957, 10, -4 },
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              { -11428, 10, -4 },
              { -5468, 10, -4 },
              { -9956, 10, -4 }
            },
            data {
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 225987, 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 { 30505, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  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 "2012.01.18"
                },
                value fvec {
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                  { 1, 10, -2 },
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              },
              {
                urn {
                  label "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
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              {
                urn {
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                  release "2012.01.18"
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        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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            }
          }
        }
      }
    },
    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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          "11 -0.15",
          "12 -0.15",
          "16 0.15",
          "17 0.15",
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      },
      {
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          release "2012.01.18"
        },
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      {
        urn {
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
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          "1 3 cation",
          "1 3 donor",
          "3 1 2 9 anion",
          "6 6 7 8 10 11 12 rings"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}