PC-Compounds ::= {
  {
    id {
      id cid 76551
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        9,
        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 6,
        bottom 7,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 9,
        bottom 4,
        below 11,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          3,
          4,
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          6,
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          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
            x {
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              { 22694, 10, -4 },
              { 6388, 10, -4 },
              { -8474, 10, -4 },
              { 5634, 10, -4 },
              { -13244, 10, -4 },
              { -18893, 10, -4 },
              { -27025, 10, -4 },
              { 15996, 10, -4 },
              { -808, 10, -3 },
              { 8645, 10, -4 },
              { -13426, 10, -4 },
              { -6067, 10, -4 },
              { -28142, 10, -4 },
              { -21408, 10, -4 },
              { -15161, 10, -4 },
              { -34933, 10, -4 },
              { -29011, 10, -4 },
              { -27671, 10, -4 },
              { 3959, 10, -4 },
              { -391, 10, -4 },
              { 23524, 10, -4 }
            },
            y {
              { -11085, 10, -4 },
              { -4678, 10, -4 },
              { 16215, 10, -4 },
              { 1961, 10, -4 },
              { 8027, 10, -4 },
              { -7095, 10, -4 },
              { 12928, 10, -4 },
              { -13299, 10, -4 },
              { -2974, 10, -4 },
              { -4293, 10, -4 },
              { 14128, 10, -4 },
              { -1481, 10, -4 },
              { -15268, 10, -4 },
              { 8682, 10, -4 },
              { 18496, 10, -4 },
              { 20048, 10, -4 },
              { -575, 10, -3 },
              { -20498, 10, -4 },
              { -186, 10, -2 },
              { 10723, 10, -4 },
              { 23799, 10, -4 },
              { -18221, 10, -4 }
            },
            z {
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              { 8923, 10, -4 },
              { 9108, 10, -4 },
              { -5095, 10, -4 },
              { -3026, 10, -4 },
              { 6506, 10, -4 },
              { -7811, 10, -4 },
              { 4634, 10, -4 },
              { -119, 10, -3 },
              { -14121, 10, -4 },
              { -11612, 10, -4 },
              { 15916, 10, -4 },
              { 7878, 10, -4 },
              { -11846, 10, -4 },
              { 1275, 10, -4 },
              { -15251, 10, -4 },
              { 4992, 10, -4 },
              { 12642, 10, -4 },
              { -4918, 10, -4 },
              { 17329, 10, -4 },
              { 8616, 10, -4 },
              { -10728, 10, -4 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
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                value sval "00012B0700000003"
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 87303, 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 { 3558, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "23552449 11 18268433619012549251",
                  "24536 1 18272937085300715548",
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                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 29, 10, -2 },
                  { 4, 10, -2 },
                  { -13, 10, -1 },
                  { -14, 10, -2 },
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                  { -34, 10, -2 },
                  { 1, 10, -2 },
                  { 56, 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 { 311117, 10, -3 }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1061, 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"
            },
            value ivec {
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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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          "20 0.36",
          "21 0.36",
          "22 0.5",
          "3 -0.99",
          "5 0.33",
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        }
      },
      {
        urn {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 3 cation",
          "1 3 donor",
          "1 7 hydrophobe",
          "1 8 hydrophobe",
          "3 1 2 9 anion"
        }
      }
    },
    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
    }
  }
}