PC-Compounds ::= {
  {
    id {
      id cid 10255
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        15,
        15
      },
      aid2 {
        12,
        29,
        12,
        14,
        30,
        14,
        8,
        9,
        21,
        7,
        8,
        10,
        16,
        9,
        11,
        17,
        12,
        18,
        19,
        20,
        14,
        22,
        23,
        13,
        15,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 10,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 11,
        bottom 9,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 6,
        bottom 12,
        below 18,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
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          14,
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          16,
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          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30
        },
        conformers {
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              { -20742, 10, -4 },
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              { -2621, 10, -4 },
              { 12389, 10, -4 },
              { -18905, 10, -4 },
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              { 16824, 10, -4 },
              { -6537, 10, -4 },
              { 3441, 10, -4 },
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              { 33121, 10, -4 },
              { 23705, 10, -4 },
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              { -26446, 10, -4 },
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            y {
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              { 1223, 10, -3 },
              { 837, 10, -3 },
              { -22089, 10, -4 },
              { 37448, 10, -4 }
            },
            z {
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              { 20019, 10, -4 },
              { 1194, 10, -3 },
              { -4388, 10, -4 },
              { -20315, 10, -4 },
              { -24729, 10, -4 },
              { -1875, 10, -3 },
              { 392, 10, -3 },
              { 16141, 10, -4 },
              { -18447, 10, -4 },
              { 8074, 10, -4 }
            },
            data {
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                  software "PubChem",
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              {
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                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  version "2.1",
                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 45784, 10, -3 }
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              {
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                  software "PubChem",
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              },
              {
                urn {
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                  software "OEShape",
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                  release "2012.11.26"
                },
                value fvec {
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              },
              {
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 570179, 10, -3 }
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              {
                urn {
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                  release "2012.11.26"
                },
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        data {
          {
            urn {
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            },
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          },
          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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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"
        },
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        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 1 2 12 anion",
          "3 3 4 14 anion",
          "5 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}