PC-Compounds ::= {
  {
    id {
      id cid 59049885
    },
    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,
        24
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 24,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11
      },
      aid2 {
        6,
        21,
        8,
        22,
        9,
        23,
        11,
        24,
        7,
        10,
        18,
        7,
        8,
        12,
        11,
        13,
        9,
        14,
        10,
        15,
        16,
        17,
        19,
        20
      },
      order {
        single,
        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 1,
        top 8,
        bottom 7,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 11,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 6,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 3,
        top 10,
        bottom 8,
        below 15,
        parity counterclockwise,
        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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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
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              { -31059, 10, -4 },
              { 32729, 10, -4 },
              { 2684, 10, -4 },
              { 4372, 10, -4 },
              { 10583, 10, -4 },
              { -10322, 10, -4 },
              { -18145, 10, -4 },
              { -11052, 10, -4 },
              { 24914, 10, -4 },
              { 5339, 10, -4 },
              { 11039, 10, -4 },
              { -11243, 10, -4 },
              { -19651, 10, -4 },
              { -16565, 10, -4 },
              { -11214, 10, -4 },
              { 2575, 10, -4 },
              { 29243, 10, -4 },
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              { 10902, 10, -4 },
              { -15465, 10, -4 },
              { -35919, 10, -4 },
              { 41779, 10, -4 }
            },
            y {
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              { 19701, 10, -4 },
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              { 2832, 10, -4 },
              { -17534, 10, -4 },
              { 7236, 10, -4 },
              { -6129, 10, -4 },
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              { -4196, 10, -4 },
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              { -7727, 10, -4 },
              { 8538, 10, -4 },
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              { 9992, 10, -4 },
              { -4281, 10, -4 },
              { -25683, 10, -4 },
              { -17754, 10, -4 },
              { -17466, 10, -4 },
              { -17222, 10, -4 },
              { -7317, 10, -4 },
              { 16932, 10, -4 },
              { 18397, 10, -4 },
              { -11593, 10, -4 },
              { 1645, 10, -4 }
            },
            z {
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              { 4612, 10, -4 },
              { -3626, 10, -4 },
              { -2123, 10, -4 },
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              { 2432, 10, -4 },
              { -2034, 10, -4 },
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              { -13082, 10, -4 },
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              { -222, 10, -4 },
              { 14054, 10, -4 },
              { -13315, 10, -4 },
              { 14232, 10, -4 },
              { -886, 10, -4 },
              { 1228, 10, -4 }
            },
            data {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0385079D00000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 163268, 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 { 55851, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value slist {
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                  "16945 1 18411704300316536946",
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                  "23402655 69 18195507226917689213",
                  "23552423 10 18045218503482483726",
                  "241688 4 17977666411579012235",
                  "2748010 2 18123472670118816455",
                  "5084963 1 18202563981694232075",
                  "66348 1 18409728443535109986"
                }
              },
              {
                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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                  { 374, 10, -2 },
                  { 19, 10, -1 },
                  { 65, 10, -2 },
                  { 103, 10, -2 },
                  { 28, 10, -2 },
                  { 1, 10, -2 },
                  { -12, 10, -2 },
                  { -18, 10, -2 },
                  { -36, 10, -2 },
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                  { -1, 10, -2 },
                  { 1, 10, -2 },
                  { -27, 10, -2 }
                }
              },
              {
                urn {
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                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 390077, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1172, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              3,
              4,
              6,
              2
            }
          }
        }
      }
    },
    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 0.28",
          "18 0.36",
          "2 -0.68",
          "21 0.4",
          "22 0.4",
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          "24 0.4",
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          "6 0.28",
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      },
      {
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          software "OEChem",
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          release "2012.11.26"
        },
        value fval { 22, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 1,
      covalent-unit 1,
      tautomers 1
    }
  }
}