PC-Compounds ::= {
  {
    id {
      id cid 6036
    },
    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,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12
      },
      aid2 {
        9,
        11,
        7,
        20,
        8,
        21,
        10,
        22,
        11,
        23,
        12,
        24,
        8,
        9,
        13,
        10,
        14,
        12,
        15,
        11,
        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
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 8,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 12,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 11,
        bottom 8,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 5,
        bottom 10,
        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
        },
        conformers {
          {
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              { 3542, 10, -4 },
              { -2058, 10, -3 },
              { -27815, 10, -4 },
              { -8271, 10, -4 },
              { 34744, 10, -4 },
              { 2831, 10, -4 },
              { -11482, 10, -4 },
              { 12348, 10, -4 },
              { -15386, 10, -4 },
              { -4795, 10, -4 },
              { 26692, 10, -4 },
              { 5755, 10, -4 },
              { -12392, 10, -4 },
              { 12226, 10, -4 },
              { -16969, 10, -4 },
              { -4761, 10, -4 },
              { 27543, 10, -4 },
              { 30648, 10, -4 },
              { 2458, 10, -4 },
              { -29537, 10, -4 },
              { -29932, 10, -4 },
              { -4254, 10, -4 },
              { 31069, 10, -4 }
            },
            y {
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              { -19912, 10, -4 },
              { 7905, 10, -4 },
              { 2584, 10, -3 },
              { 6143, 10, -4 },
              { -13703, 10, -4 },
              { -9793, 10, -4 },
              { -211, 10, -3 },
              { 3496, 10, -4 },
              { 14188, 10, -4 },
              { -5074, 10, -4 },
              { -22817, 10, -4 },
              { -9039, 10, -4 },
              { 165, 10, -4 },
              { 2205, 10, -4 },
              { 16989, 10, -4 },
              { -6761, 10, -4 },
              { -13811, 10, -4 },
              { -8344, 10, -4 },
              { -16951, 10, -4 },
              { 16458, 10, -4 },
              { 33442, 10, -4 },
              { 1382, 10, -3 }
            },
            z {
              { -2366, 10, -4 },
              { -12463, 10, -4 },
              { 968, 10, -4 },
              { 4197, 10, -4 },
              { -5964, 10, -4 },
              { 3595, 10, -4 },
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              { -1266, 10, -4 },
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              { 15391, 10, -4 },
              { -12041, 10, -4 },
              { 12121, 10, -4 },
              { -10345, 10, -4 },
              { 5697, 10, -4 },
              { -17397, 10, -4 },
              { 3332, 10, -4 },
              { 8, 10, -3 },
              { -1425, 10, -4 },
              { -1109, 10, -4 }
            },
            data {
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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 { 281627, 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 { 6097, 10, -2 }
              },
              {
                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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                  "16945 1 18335414621688252760",
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                  "20588541 1 18341618070655717019",
                  "20871998 184 18271527588640086127",
                  "21040471 1 18120373146860967936",
                  "23235685 24 18341045220713163561",
                  "23402539 116 18340756096790153927",
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                  "2748010 2 18266738163276260541",
                  "369184 2 17822284678493624154",
                  "5084963 1 18128260179864015482",
                  "528886 8 18412258437018023187",
                  "6333449 129 18341887528466940264"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21174, 10, -2 },
                  { 357, 10, -2 },
                  { 214, 10, -2 },
                  { 78, 10, -2 },
                  { 208, 10, -2 },
                  { 4, 10, -1 },
                  { -11, 10, -2 },
                  { 36, 10, -2 },
                  { 54, 10, -2 },
                  { -99, 10, -2 },
                  { -39, 10, -2 },
                  { 2, 10, -2 },
                  { -14, 10, -2 },
                  { 2, 10, -1 }
                }
              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 422564, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
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                  release "2012.11.26"
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                value fval { 1231, 10, -1 }
              }
            }
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        },
        data {
          {
            urn {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              2,
              6,
              5,
              3
            }
          }
        }
      }
    },
    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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          "12 0.28",
          "2 -0.68",
          "20 0.4",
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          "24 0.4",
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          "5 -0.68",
          "6 -0.68",
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      },
      {
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          release "2012.11.26"
        },
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      {
        urn {
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
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        value slist {
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          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
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          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "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
    }
  }
}