PC-Compounds ::= {
  {
    id {
      id cid 12423543
    },
    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 {
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        8,
        9,
        10,
        14,
        15,
        7,
        8,
        11,
        16,
        9,
        12,
        17,
        10,
        14,
        10,
        15,
        18,
        13,
        19,
        20,
        13,
        21,
        22,
        23,
        24,
        15
      },
      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,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 11,
        bottom 8,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 9,
        bottom 12,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 6,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 10,
        bottom 7,
        below 15,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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
        },
        conformers {
          {
            x {
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              { 28854, 10, -4 },
              { 9622, 10, -4 },
              { 961, 10, -3 },
              { -10902, 10, -4 },
              { -10908, 10, -4 },
              { 3834, 10, -4 },
              { 3828, 10, -4 },
              { 11037, 10, -4 },
              { -22155, 10, -4 },
              { -2216, 10, -3 },
              { -31546, 10, -4 },
              { 6885, 10, -4 },
              { 6882, 10, -4 },
              { -1322, 10, -3 },
              { -13228, 10, -4 },
              { 8528, 10, -4 },
              { -27188, 10, -4 },
              { -18642, 10, -4 },
              { -18648, 10, -4 },
              { -27198, 10, -4 },
              { -38255, 10, -4 },
              { -37679, 10, -4 }
            },
            y {
              { -27524, 10, -4 },
              { 2753, 10, -3 },
              { 7, 10, -4 },
              { -17111, 10, -4 },
              { 17113, 10, -4 },
              { -7828, 10, -4 },
              { 7823, 10, -4 },
              { -1126, 10, -3 },
              { 11263, 10, -4 },
              { 4, 10, -4 },
              { -12038, 10, -4 },
              { 12028, 10, -4 },
              { -8, 10, -4 },
              { -6689, 10, -4 },
              { 6691, 10, -4 },
              { -1127, 10, -3 },
              { 11265, 10, -4 },
              { 3, 10, -4 },
              { -21106, 10, -4 },
              { -13983, 10, -4 },
              { 13973, 10, -4 },
              { 21093, 10, -4 },
              { -1, 10, -3 },
              { -9, 10, -4 }
            },
            z {
              { 8932, 10, -4 },
              { 893, 10, -3 },
              { 11407, 10, -4 },
              { -22545, 10, -4 },
              { -22547, 10, -4 },
              { 8255, 10, -4 },
              { 8255, 10, -4 },
              { 4606, 10, -4 },
              { 4606, 10, -4 },
              { 12552, 10, -4 },
              { -1163, 10, -4 },
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              { -9479, 10, -4 },
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              { 18436, 10, -4 },
              { 18435, 10, -4 },
              { 23236, 10, -4 },
              { 2335, 10, -4 },
              { -11336, 10, -4 },
              { -11337, 10, -4 },
              { 2332, 10, -4 },
              { -9804, 10, -4 },
              { 7926, 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 "00BD917700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 659364, 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 { 10269, 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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                  "12423570 1 11158079470390040384",
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                  "13024252 1 14491572510206394552",
                  "13132413 78 18187639163693515412",
                  "13299463 15 17697920103575974453",
                  "13898156 1 16306258525215661592",
                  "144361 1 18266766669111205005",
                  "14817 1 17183351054005018589",
                  "16945 1 18266713883936756971",
                  "20511035 2 18119243115111249169",
                  "22344851 262 18114452379982877987",
                  "23419403 2 16595843177527775592",
                  "2748010 2 18055072060655880057",
                  "5084963 1 17604418734340665257",
                  "5845 1 10774225568629581717",
                  "68250623 7 17196270251312449736"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31804, 10, -2 },
                  { 304, 10, -2 },
                  { 26, 10, -1 },
                  { 189, 10, -2 },
                  { 178, 10, -2 },
                  { 0, 10, 0 },
                  { 13, 10, -1 },
                  { 0, 10, 0 },
                  { -53, 10, -2 },
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                  { -1, 10, -1 },
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                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 652901, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
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                value fval { 183, 10, 0 }
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        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
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          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            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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          "2 -0.29",
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          "4 -0.14",
          "5 -0.14",
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          "9 0.43"
        }
      },
      {
        urn {
          label "Count",
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          release "2012.01.18"
        },
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      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "7 6 7 8 9 10 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}