PC-Compounds ::= {
  {
    id {
      id cid 53312025
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
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        18,
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        20,
        21,
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        42,
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        44,
        45,
        46,
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        48,
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        52,
        53,
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        o,
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        c,
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        h,
        h,
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        h,
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        h,
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      },
      isotope {
        {
          aid 46,
          value 2
        },
        {
          aid 47,
          value 2
        },
        {
          aid 48,
          value 2
        },
        {
          aid 49,
          value 2
        },
        {
          aid 50,
          value 2
        },
        {
          aid 51,
          value 2
        }
      }
    },
    bonds {
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        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
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      aid2 {
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        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,
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        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        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 clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          4,
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          6,
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          8,
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          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
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            z {
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            data {
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              {
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                  release "2012.11.26"
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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              {
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        data {
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            },
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          {
            urn {
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    },
    props {
      {
        urn {
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          name "MMFF94 Partial",
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          source "openeye.com",
          release "2012.11.26"
        },
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          "11 -0.14",
          "12 -0.14",
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      {
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        },
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      {
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          "1 3 acceptor",
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          "1 7 donor",
          "6 12 13 15 16 19 20 rings",
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          "7 8 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
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      atom-chiral 1,
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    }
  }
}