PC-Compounds ::= {
  {
    id {
      id cid 115056
    },
    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,
        26,
        27,
        28,
        29,
        30,
        31
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        5,
        6,
        7,
        30,
        8,
        31,
        6,
        9,
        10,
        14,
        7,
        8,
        11,
        12,
        13,
        9,
        15,
        10,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 5,
        bottom 9,
        below 15,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 5,
        bottom 10,
        below 16,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31
        },
        conformers {
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              { -919, 10, -3 },
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              { 3417, 10, -4 },
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              { 17876, 10, -4 },
              { 15409, 10, -4 },
              { -14993, 10, -4 },
              { -29804, 10, -4 },
              { -2689, 10, -3 },
              { -21259, 10, -4 },
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              { 7035, 10, -4 }
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            y {
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              { -13605, 10, -4 },
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              { -8865, 10, -4 },
              { -18888, 10, -4 },
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              { -18654, 10, -4 },
              { -26146, 10, -4 },
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              { 3606, 10, -4 },
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              { 399, 10, -4 },
              { 16994, 10, -4 },
              { -21388, 10, -4 },
              { -18051, 10, -4 },
              { -10479, 10, -4 },
              { 1896, 10, -3 },
              { 11665, 10, -4 },
              { 6821, 10, -4 },
              { -23906, 10, -4 },
              { 30104, 10, -4 }
            },
            z {
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              { 3336, 10, -4 },
              { 11083, 10, -4 },
              { -585, 10, -3 },
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              { 646, 10, -3 },
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              { 26196, 10, -4 },
              { -1287, 10, -3 },
              { -25304, 10, -4 },
              { -20265, 10, -4 },
              { -12425, 10, -4 },
              { -3142, 10, -4 },
              { -18941, 10, -4 },
              { 1741, 10, -4 },
              { -1125, 10, -3 },
              { 5496, 10, -4 },
              { 472, 10, -3 },
              { 11549, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
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              {
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 513433, 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 { 35524, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
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                  "20653091 64 18130496526632964531",
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                  "528886 8 17603872143717396071",
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                  "54276843 12 17901951833430017315",
                  "68250623 7 18058432361157949563"
                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
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                },
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              {
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                  release "2012.11.26"
                },
                value fval { 1418, 10, -1 }
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            }
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        },
        data {
          {
            urn {
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            },
            value fval { 4, 10, -1 }
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          {
            urn {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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      },
      {
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      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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        },
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          "1 3 donor",
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        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}