PC-Compounds ::= {
  {
    id {
      id cid 441034
    },
    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 {
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        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 {
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        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 10,
        bottom 7,
        below 14,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 12,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 8,
        bottom 11,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 5,
        bottom 10,
        below 17,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
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              { 3579, 10, -4 },
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              { -18789, 10, -4 },
              { -12203, 10, -4 },
              { 32672, 10, -4 },
              { 2644, 10, -4 },
              { -12092, 10, -4 },
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              { -17181, 10, -4 },
              { -7342, 10, -4 },
              { 25534, 10, -4 },
              { 6634, 10, -4 },
              { -18201, 10, -4 },
              { 11646, 10, -4 },
              { -27002, 10, -4 },
              { -6748, 10, -4 },
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              { 30618, 10, -4 },
              { 608, 10, -4 },
              { -10729, 10, -4 },
              { -21827, 10, -4 },
              { -846, 10, -3 },
              { 27998, 10, -4 }
            },
            y {
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              { -15015, 10, -4 },
              { 3283, 10, -4 },
              { 25354, 10, -4 },
              { 838, 10, -3 },
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              { -12269, 10, -4 },
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              { 12551, 10, -4 },
              { -2907, 10, -4 },
              { -23322, 10, -4 },
              { -195, 10, -2 },
              { -191, 10, -3 },
              { 352, 10, -3 },
              { 12467, 10, -4 },
              { -2608, 10, -4 },
              { -11963, 10, -4 },
              { -6762, 10, -4 },
              { -24133, 10, -4 },
              { 12367, 10, -4 },
              { 31863, 10, -4 },
              { 16324, 10, -4 }
            },
            z {
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              { -15109, 10, -4 },
              { 16936, 10, -4 },
              { -14198, 10, -4 },
              { 817, 10, -4 },
              { 3165, 10, -4 },
              { -911, 10, -4 },
              { 3042, 10, -4 },
              { 3788, 10, -4 },
              { -72, 10, -4 },
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              { -2505, 10, -4 },
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              { -12485, 10, -4 },
              { 1889, 10, -4 },
              { -18981, 10, -4 },
              { 18497, 10, -4 },
              { -15878, 10, -4 },
              { 6994, 10, -4 },
              { 63, 10, -4 }
            },
            data {
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 28784, 10, -3 }
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 60965, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                  "528886 8 18059278925208641855",
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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 306, 10, -2 },
                  { 196, 10, -2 },
                  { 112, 10, -2 },
                  { 262, 10, -2 },
                  { 6, 10, -1 },
                  { -9, 10, -2 },
                  { 71, 10, -2 },
                  { 7, 10, -2 },
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                  { -47, 10, -2 },
                  { 42, 10, -2 }
                }
              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 422593, 10, -3 }
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              {
                urn {
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                value fval { 1229, 10, -1 }
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        data {
          {
            urn {
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            },
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          },
          {
            urn {
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              release "2010.05.05"
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              4,
              6,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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      },
      {
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      {
        urn {
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          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "6 1 7 8 9 10 11 rings"
        }
      }
    },
    count {
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      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
    }
  }
}