PC-Compounds ::= {
  {
    id {
      id cid 41043378
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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        32,
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        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29
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        7,
        9,
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        26,
        29,
        12,
        13,
        18,
        20,
        10,
        11,
        14,
        17,
        42,
        12,
        30,
        31,
        13,
        32,
        33,
        15,
        34,
        16,
        35,
        17,
        18,
        36,
        37,
        38,
        39,
        40,
        41,
        20,
        19,
        21,
        22,
        21,
        23,
        24,
        43,
        25,
        44,
        25,
        45,
        46,
        27,
        28,
        47,
        29,
        48,
        49
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 15,
        bottom 10,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 16,
        bottom 11,
        below 35,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          30,
          31,
          32,
          33,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
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              { -7491, 10, -4 },
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              { 14176, 10, -4 }
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            z {
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              { 20713, 10, -4 },
              { 10513, 10, -4 },
              { -13956, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
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                  version "2.1",
                  software "PubChem",
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                },
                value sval "027245B200000001"
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              {
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                  label "Energy",
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              {
                urn {
                  label "Feature",
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                },
                value fval { 55866, 10, -3 }
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              {
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              {
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                  label "Shape",
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                  source "openeye.com",
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                },
                value fvec {
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              {
                urn {
                  label "Shape",
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                  datatype double,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1205594, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
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                value fval { 3145, 10, -1 }
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        data {
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              label "Conformer",
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              datatype double,
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            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              21
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    },
    props {
      {
        urn {
          label "Charge",
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          source "openeye.com",
          release "2012.11.26"
        },
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          "17 0.21",
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          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
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          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
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          "5 -0.57",
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          "7 -0.65",
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      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 52, 10, -1 }
      },
      {
        urn {
          label "Features",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "5 2 26 27 28 29 rings",
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          "6 19 21 22 23 24 25 rings",
          "6 3 8 10 11 12 13 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}