PC-Compounds ::= {
  {
    id {
      id cid 6306
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
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        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
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        7,
        7,
        8,
        8,
        8
      },
      aid2 {
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        22,
        9,
        5,
        20,
        21,
        5,
        6,
        7,
        10,
        9,
        11,
        8,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        double,
        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 6,
        below 10,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 4,
        bottom 9,
        below 11,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
            x {
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              { -8499, 10, -4 },
              { 5599, 10, -4 },
              { -13284, 10, -4 },
              { -18909, 10, -4 },
              { -27052, 10, -4 },
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              { -8062, 10, -4 },
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              { -15242, 10, -4 },
              { -21186, 10, -4 },
              { -28257, 10, -4 },
              { -27682, 10, -4 },
              { -29027, 10, -4 },
              { -34975, 10, -4 },
              { 4726, 10, -4 },
              { 15632, 10, -4 },
              { 24077, 10, -4 }
            },
            y {
              { 10709, 10, -4 },
              { 4785, 10, -4 },
              { -16112, 10, -4 },
              { -1966, 10, -4 },
              { -8012, 10, -4 },
              { 7162, 10, -4 },
              { -12949, 10, -4 },
              { 13375, 10, -4 },
              { 3007, 10, -4 },
              { 424, 10, -3 },
              { -142, 10, -2 },
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              { -19957, 10, -4 },
              { -1865, 10, -3 },
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              { 18589, 10, -4 },
              { 20653, 10, -4 },
              { 5847, 10, -4 },
              { -10328, 10, -4 },
              { -20056, 10, -4 },
              { 17712, 10, -4 }
            },
            z {
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              { 9265, 10, -4 },
              { -5113, 10, -4 },
              { -2932, 10, -4 },
              { 6425, 10, -4 },
              { -7794, 10, -4 },
              { 4485, 10, -4 },
              { -1121, 10, -4 },
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              { -11465, 10, -4 },
              { 776, 10, -3 },
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              { -15374, 10, -4 },
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              { -11625, 10, -4 },
              { -5118, 10, -4 },
              { 12424, 10, -4 },
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              { 17505, 10, -4 },
              { 1026, 10, -3 },
              { -11008, 10, -4 }
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            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 8591, 10, -3 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 3558, 10, -2 }
              },
              {
                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"
                },
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                  { 2, 10, -2 },
                  { -55, 10, -2 }
                }
              },
              {
                urn {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
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                  release "2012.01.18"
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                value fval { 1061, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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              name "ID List",
              datatype uintvec,
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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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          "22 0.5",
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      },
      {
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        value fval { 3, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          "1 8 hydrophobe",
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        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}