PC-Compounds ::= {
  {
    id {
      id cid 59892309
    },
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        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 {
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        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11
      },
      aid2 {
        6,
        21,
        8,
        22,
        9,
        23,
        11,
        24,
        7,
        10,
        18,
        7,
        8,
        12,
        11,
        13,
        9,
        14,
        10,
        15,
        16,
        17,
        19,
        20
      },
      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 6,
        above 1,
        top 7,
        bottom 8,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 11,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 6,
        bottom 9,
        below 14,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 3,
        top 10,
        bottom 8,
        below 15,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          3,
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          16,
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          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
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              { -188, 10, -4 },
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              { -7695, 10, -4 },
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              { -267, 10, -4 },
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              { -21334, 10, -4 },
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              { -27606, 10, -4 },
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            y {
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              { -13714, 10, -4 },
              { 9305, 10, -4 },
              { 34, 10, -3 },
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              { -26102, 10, -4 },
              { -19487, 10, -4 },
              { 11575, 10, -4 },
              { -1906, 10, -4 },
              { 28284, 10, -4 },
              { 12188, 10, -4 },
              { -6115, 10, -4 },
              { -6264, 10, -4 }
            },
            z {
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              { -12781, 10, -4 },
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              { 1424, 10, -4 },
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              { -14866, 10, -4 },
              { -9523, 10, -4 },
              { 16708, 10, -4 },
              { -16685, 10, -4 },
              { -1105, 10, -4 }
            },
            data {
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                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
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              {
                urn {
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55838, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
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              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 183, 10, -2 },
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                  { 226, 10, -2 },
                  { 5, 10, -1 },
                  { 1, 10, -2 },
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 390222, 10, -3 }
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              {
                urn {
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                  release "2012.11.26"
                },
                value fval { 1158, 10, -1 }
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        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
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          },
          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
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              12,
              14,
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        }
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    },
    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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      {
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      {
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          "1 3 acceptor",
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          "1 4 acceptor",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
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      atom-chiral 4,
      atom-chiral-def 2,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
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}