PC-Compounds ::= {
  {
    id {
      id cid 10669003
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
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        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
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        o,
        o,
        o,
        o,
        o,
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        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 9,
          value 14
        },
        {
          aid 36,
          value 3
        },
        {
          aid 37,
          value 3
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        21,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        15,
        26,
        19,
        27,
        20,
        28,
        24,
        29,
        21,
        22,
        8,
        22,
        35,
        9,
        11,
        30,
        10,
        31,
        32,
        12,
        33,
        34,
        14,
        17,
        13,
        16,
        14,
        15,
        18,
        19,
        20,
        36,
        21,
        37,
        23,
        38,
        20,
        24,
        25,
        24,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 11,
        below 30,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
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          25,
          26,
          27,
          28,
          29,
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          31,
          32,
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          35,
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          38,
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          40,
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          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
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            z {
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            data {
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                  release "2009.12.11"
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              },
              {
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                  release "2012.11.26"
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                value fvec {
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              {
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                  version "2.1",
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                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 118877, 10, -2 }
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              {
                urn {
                  label "Shape",
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        data {
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            urn {
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            value fval { 8, 10, -1 }
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          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
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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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          source "ncbi.nlm.nih.gov",
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        value fval { 66, 10, -1 }
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      {
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          release "2012.11.26"
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          "1 7 donor",
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          "7 8 9 10 11 12 13 14 rings"
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      }
    },
    count {
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      atom-chiral 1,
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      covalent-unit 1,
      tautomers 2
    }
  }
}