PC-Compounds ::= {
  {
    id {
      id cid 441437
    },
    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,
        10,
        11,
        11
      },
      aid2 {
        6,
        19,
        7,
        20,
        8,
        21,
        9,
        22,
        10,
        23,
        7,
        8,
        12,
        9,
        13,
        10,
        14,
        11,
        15,
        11,
        16,
        17,
        18
      },
      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 7,
        above 2,
        top 9,
        bottom 6,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 10,
        bottom 6,
        below 14,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 7,
        bottom 11,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 8,
        bottom 11,
        below 16,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
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              { 16607, 10, -4 },
              { -19227, 10, -4 },
              { 12129, 10, -4 },
              { -24949, 10, -4 },
              { 4472, 10, -4 },
              { 15327, 10, -4 },
              { -9403, 10, -4 },
              { 11907, 10, -4 },
              { -12843, 10, -4 },
              { -192, 10, -3 },
              { 4226, 10, -4 },
              { 24937, 10, -4 },
              { -10237, 10, -4 },
              { 19352, 10, -4 },
              { -14784, 10, -4 },
              { -1775, 10, -4 },
              { -4526, 10, -4 },
              { 16618, 10, -4 },
              { 23672, 10, -4 },
              { -16855, 10, -4 },
              { 5374, 10, -4 },
              { -27029, 10, -4 }
            },
            y {
              { 24277, 10, -4 },
              { 4295, 10, -4 },
              { 1505, 10, -3 },
              { -16389, 10, -4 },
              { -10176, 10, -4 },
              { 10731, 10, -4 },
              { 1636, 10, -4 },
              { 7525, 10, -4 },
              { -13157, 10, -4 },
              { -7309, 10, -4 },
              { -16483, 10, -4 },
              { 9923, 10, -4 },
              { 4047, 10, -4 },
              { 10572, 10, -4 },
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              { -9508, 10, -4 },
              { -15831, 10, -4 },
              { -26876, 10, -4 },
              { 26012, 10, -4 },
              { -1436, 10, -4 },
              { 24445, 10, -4 },
              { -11193, 10, -4 },
              { -19564, 10, -4 }
            },
            z {
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              { 15203, 10, -4 },
              { -6165, 10, -4 },
              { -14641, 10, -4 },
              { 634, 10, -3 },
              { -4652, 10, -4 },
              { 1228, 10, -4 },
              { 1004, 10, -4 },
              { -771, 10, -4 },
              { -661, 10, -4 },
              { 4863, 10, -4 },
              { -15583, 10, -4 },
              { -3469, 10, -4 },
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              { 4216, 10, -4 },
              { -11226, 10, -4 },
              { 15819, 10, -4 },
              { 2486, 10, -4 },
              { -5689, 10, -4 },
              { 18633, 10, -4 },
              { -5328, 10, -4 },
              { -19278, 10, -4 },
              { 4891, 10, -4 }
            },
            data {
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                  name "ID",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0006BC5D00000001"
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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 { 264477, 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 { 55843, 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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                  "241688 4 18194129520597051795",
                  "2748010 2 18338234851759925431",
                  "5084963 1 18199750404479720490"
                }
              },
              {
                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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                  { 217, 10, -2 },
                  { 101, 10, -2 },
                  { 1, 10, 0 },
                  { 58, 10, -2 },
                  { -2, 10, -2 },
                  { -22, 10, -2 },
                  { -22, 10, -2 },
                  { -9, 10, -2 },
                  { 27, 10, -2 },
                  { -4, 10, -1 },
                  { -18, 10, -2 },
                  { 54, 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 { 393906, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 115, 10, 0 }
              }
            }
          }
        },
        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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              4,
              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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          "19 0.4",
          "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",
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        }
      },
      {
        urn {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 12, 10, -1 }
      },
      {
        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 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "6 6 7 8 9 10 11 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 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}