PC-Compounds ::= {
  {
    id {
      id cid 10057489
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
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      },
      element {
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        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
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        18,
        6,
        19,
        8,
        20,
        5,
        6,
        7,
        9,
        8,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        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 6,
        bottom 7,
        below 9,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        below 10,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          10,
          11,
          12,
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          14,
          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
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              { -21946, 10, -4 },
              { 28547, 10, -4 },
              { -7643, 10, -4 },
              { 4715, 10, -4 },
              { -2062, 10, -3 },
              { -6586, 10, -4 },
              { 17788, 10, -4 },
              { -8309, 10, -4 },
              { 3514, 10, -4 },
              { -29386, 10, -4 },
              { -20711, 10, -4 },
              { -1575, 10, -3 },
              { -5056, 10, -4 },
              { 164, 10, -3 },
              { 1982, 10, -3 },
              { 17689, 10, -4 },
              { 13598, 10, -4 },
              { -22069, 10, -4 },
              { 36713, 10, -4 }
            },
            y {
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              { 13981, 10, -4 },
              { 5622, 10, -4 },
              { -5602, 10, -4 },
              { 3094, 10, -4 },
              { 856, 10, -4 },
              { -19814, 10, -4 },
              { -2873, 10, -4 },
              { -6286, 10, -4 },
              { 1314, 10, -3 },
              { -4958, 10, -4 },
              { 1581, 10, -4 },
              { -25458, 10, -4 },
              { -19764, 10, -4 },
              { -25356, 10, -4 },
              { -12645, 10, -4 },
              { -3759, 10, -4 },
              { 10201, 10, -4 },
              { 13227, 10, -4 },
              { 1636, 10, -4 }
            },
            z {
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              { 4101, 10, -4 },
              { 1938, 10, -4 },
              { 3927, 10, -4 },
              { 63, 10, -3 },
              { -1195, 10, -4 },
              { -1698, 10, -4 },
              { 5823, 10, -4 },
              { 14869, 10, -4 },
              { 4852, 10, -4 },
              { 1858, 10, -4 },
              { -12118, 10, -4 },
              { 356, 10, -4 },
              { -12539, 10, -4 },
              { 2917, 10, -4 },
              { 136, 10, -3 },
              { 16728, 10, -4 },
              { -15267, 10, -4 },
              { 13795, 10, -4 },
              { 5401, 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"
                },
                value sval "0099771100000001"
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              {
                urn {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35532, 10, -3 }
              },
              {
                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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                  "16714656 1 18187641397107917446",
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                  "5084963 1 17821727256199931937"
                }
              },
              {
                urn {
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                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { -74, 10, -2 },
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                  { -8, 10, -2 },
                  { -21, 10, -2 }
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 264914, 10, -3 }
              },
              {
                urn {
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                  software "OEShape",
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                  release "2012.11.26"
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                value fval { 951, 10, -1 }
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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"
            },
            value ivec {
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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"
        },
        value slist {
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          "19 0.4",
          "2 -0.68",
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          "3 -0.68",
          "5 0.28",
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          "8 0.28"
        }
      },
      {
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          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 7 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}