PC-Compounds ::= {
  {
    id {
      id cid 439213
    },
    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,
        25
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12
      },
      aid2 {
        10,
        11,
        7,
        22,
        8,
        23,
        11,
        24,
        12,
        25,
        9,
        20,
        21,
        8,
        9,
        13,
        10,
        14,
        11,
        15,
        12,
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 8,
        bottom 9,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 11,
        bottom 7,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 8,
        bottom 12,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 4,
        bottom 9,
        below 17,
        parity any,
        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,
          25
        },
        conformers {
          {
            x {
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              { -19016, 10, -4 },
              { 8323, 10, -4 },
              { -10619, 10, -4 },
              { 33901, 10, -4 },
              { -29116, 10, -4 },
              { -10908, 10, -4 },
              { 365, 10, -3 },
              { -1596, 10, -3 },
              { 12316, 10, -4 },
              { -6116, 10, -4 },
              { 26639, 10, -4 },
              { -11824, 10, -4 },
              { 4056, 10, -4 },
              { -17249, 10, -4 },
              { 12683, 10, -4 },
              { -5614, 10, -4 },
              { 26981, 10, -4 },
              { 31658, 10, -4 },
              { -2836, 10, -3 },
              { -35431, 10, -4 },
              { -18279, 10, -4 },
              { 16804, 10, -4 },
              { -6882, 10, -4 },
              { 29387, 10, -4 }
            },
            y {
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              { -20393, 10, -4 },
              { -2477, 10, -3 },
              { 26798, 10, -4 },
              { 9406, 10, -4 },
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              { -12557, 10, -4 },
              { 3364, 10, -4 },
              { -826, 10, -4 },
              { 14224, 10, -4 },
              { -1817, 10, -4 },
              { -12306, 10, -4 },
              { -13559, 10, -4 },
              { 3926, 10, -4 },
              { -377, 10, -4 },
              { 14894, 10, -4 },
              { -1714, 10, -4 },
              { -10834, 10, -4 },
              { 5339, 10, -4 },
              { -1883, 10, -4 },
              { -19049, 10, -4 },
              { -26944, 10, -4 },
              { 3367, 10, -3 },
              { 17388, 10, -4 }
            },
            z {
              { -2533, 10, -4 },
              { -4485, 10, -4 },
              { 3336, 10, -4 },
              { -2372, 10, -4 },
              { 1868, 10, -4 },
              { 4176, 10, -4 },
              { 2004, 10, -4 },
              { -2328, 10, -4 },
              { -1861, 10, -4 },
              { 2354, 10, -4 },
              { 2643, 10, -4 },
              { -2803, 10, -4 },
              { 12803, 10, -4 },
              { -1325, 10, -3 },
              { -12748, 10, -4 },
              { 13323, 10, -4 },
              { 1359, 10, -3 },
              { -13748, 10, -4 },
              { 804, 10, -4 },
              { 14338, 10, -4 },
              { 1569, 10, -4 },
              { -14087, 10, -4 },
              { -88, 10, -3 },
              { 3403, 10, -4 },
              { -1372, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
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                  release "2009.12.11"
                },
                value sval "0006B3AD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 225718, 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 { 60957, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "193761 8 18122060901409827183",
                  "20871998 184 18201443639496332047",
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                  "22802520 49 18129120973278457462",
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                  "23402539 116 18127679650862704718",
                  "23552423 10 18334297561119855198",
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                  "5084963 1 17986396813066073178",
                  "528886 8 18411415141664283507",
                  "6333449 129 18342734173879385344",
                  "66348 1 17977668606296594860"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21263, 10, -2 },
                  { 364, 10, -2 },
                  { 242, 10, -2 },
                  { 64, 10, -2 },
                  { 167, 10, -2 },
                  { 14, 10, -2 },
                  { 0, 10, 0 },
                  { -75, 10, -2 },
                  { -12, 10, -2 },
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                  { 9, 10, -2 },
                  { -3, 10, -2 },
                  { 3, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                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 { 421726, 10, -3 }
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              {
                urn {
                  label "Shape",
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                },
                value fval { 1241, 10, -1 }
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            }
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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 "2010.05.05"
            },
            value ivec {
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              3,
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              5,
              4,
              7
            }
          }
        }
      }
    },
    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 0.56",
          "12 0.28",
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          "21 0.36",
          "22 0.4",
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      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 22, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 3 acceptor",
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          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 1 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}