PC-Compounds ::= {
  {
    id {
      id cid 66218637
    },
    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 {
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10
      },
      aid2 {
        7,
        8,
        11,
        25,
        11,
        6,
        21,
        22,
        9,
        23,
        24,
        7,
        10,
        12,
        13,
        14,
        9,
        15,
        16,
        11,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 10,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 8,
        bottom 11,
        below 17,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25
        },
        conformers {
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              { -39826, 10, -4 },
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              { -2207, 10, -3 },
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              { -19821, 10, -4 },
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              { -21615, 10, -4 },
              { 281, 10, -3 },
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              { 37436, 10, -4 },
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              { 24254, 10, -4 }
            },
            y {
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              { 10172, 10, -4 },
              { -3404, 10, -4 },
              { -16369, 10, -4 },
              { 1166, 10, -4 },
              { -8344, 10, -4 },
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              { 685, 10, -3 },
              { 841, 10, -4 },
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              { -14927, 10, -4 },
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              { 24807, 10, -4 }
            },
            z {
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              { 921, 10, -3 },
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              { 3108, 10, -4 },
              { 2947, 10, -4 },
              { -6363, 10, -4 }
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            data {
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                },
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 72895, 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 { 3558, 10, -2 }
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              {
                urn {
                  label "Fingerprint",
                  name "Shape",
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                  software "PubChem",
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              },
              {
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                },
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                  { 0, 10, 0 },
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                  { -2, 10, -1 }
                }
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              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1357, 10, -1 }
              }
            }
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        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
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          {
            urn {
              label "Diverse Conformer",
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    props {
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        urn {
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          software "OEChem",
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        },
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          "2 -0.65",
          "21 0.36",
          "22 0.36",
          "23 0.36",
          "24 0.36",
          "25 0.5",
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          "4 -0.99",
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          "6 0.27",
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          "8 0.23",
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      },
      {
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          software "OEChem",
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "3 2 3 11 anion"
        }
      }
    },
    count {
      heavy-atom 11,
      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
    }
  }
}