PC-Compounds ::= {
  {
    id {
      id cid 25310
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        c,
        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,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11
      },
      aid2 {
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        10,
        6,
        20,
        7,
        21,
        8,
        22,
        10,
        23,
        7,
        8,
        12,
        9,
        13,
        10,
        14,
        11,
        15,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 8,
        bottom 7,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 9,
        bottom 6,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 10,
        bottom 6,
        below 14,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 11,
        bottom 7,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 5,
        bottom 8,
        below 16,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
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          10,
          11,
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          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
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              { 16035, 10, -4 },
              { -17392, 10, -4 },
              { -8712, 10, -4 },
              { -6333, 10, -4 },
              { 7804, 10, -4 },
              { -15277, 10, -4 },
              { 13291, 10, -4 },
              { -8746, 10, -4 },
              { 26789, 10, -4 },
              { -5977, 10, -4 },
              { 7673, 10, -4 },
              { -25085, 10, -4 },
              { 14723, 10, -4 },
              { -1459, 10, -3 },
              { 26019, 10, -4 },
              { 34473, 10, -4 },
              { 30152, 10, -4 },
              { -5785, 10, -4 },
              { 2451, 10, -3 },
              { -9064, 10, -4 },
              { -8688, 10, -4 }
            },
            y {
              { 14854, 10, -4 },
              { -22759, 10, -4 },
              { -18418, 10, -4 },
              { -1022, 10, -4 },
              { 18391, 10, -4 },
              { -9989, 10, -4 },
              { -9057, 10, -4 },
              { 1068, 10, -4 },
              { 517, 10, -3 },
              { 1477, 10, -3 },
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              { -9281, 10, -4 },
              { -11984, 10, -4 },
              { 689, 10, -4 },
              { 7387, 10, -4 },
              { 22264, 10, -4 },
              { 4882, 10, -4 },
              { 515, 10, -4 },
              { 17378, 10, -4 },
              { -29494, 10, -4 },
              { -18973, 10, -4 },
              { 8, 10, -2 },
              { 28104, 10, -4 }
            },
            z {
              { 4937, 10, -4 },
              { -1546, 10, -4 },
              { -5843, 10, -4 },
              { 14922, 10, -4 },
              { -14533, 10, -4 },
              { -4681, 10, -4 },
              { 1072, 10, -4 },
              { 951, 10, -4 },
              { -698, 10, -4 },
              { -767, 10, -4 },
              { 6187, 10, -4 },
              { -15623, 10, -4 },
              { 11642, 10, -4 },
              { -3912, 10, -4 },
              { -11353, 10, -4 },
              { 4694, 10, -4 },
              { 16911, 10, -4 },
              { 1872, 10, -4 },
              { 5271, 10, -4 },
              { -5083, 10, -4 },
              { -112, 10, -3 },
              { 19592, 10, -4 },
              { -1494, 10, -3 }
            },
            data {
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                  name "ID",
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                  software "PubChem",
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                  release "2009.12.11"
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              {
                urn {
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                  name "MMFF94 NoEstat",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 248683, 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 { 50801, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
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                  "241688 4 18049150361221273608",
                  "2748010 2 18194402190980528236",
                  "5084963 1 17772739477412469735"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 212, 10, -2 },
                  { 1, 10, 0 },
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                  { 48, 10, -2 },
                  { -5, 10, -2 },
                  { -1, 10, -2 },
                  { -55, 10, -2 },
                  { -35, 10, -2 },
                  { 55, 10, -2 },
                  { -32, 10, -2 },
                  { -27, 10, -2 },
                  { 32, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 392078, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1147, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              3,
              4,
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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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          "2 -0.68",
          "20 0.4",
          "21 0.4",
          "22 0.4",
          "23 0.4",
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          "4 -0.68",
          "5 -0.68",
          "6 0.28",
          "7 0.28",
          "8 0.28",
          "9 0.28"
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      },
      {
        urn {
          label "Count",
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          release "2012.11.26"
        },
        value fval { 12, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
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          release "2012.11.26"
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          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "6 1 6 7 8 9 10 rings"
        }
      }
    },
    count {
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      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}