PC-Compounds ::= {
  {
    id {
      id cid 16727410
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        40,
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        43,
        44,
        45,
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        47,
        48,
        49,
        50
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      element {
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        o,
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        n,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
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        c,
        c,
        c,
        c,
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        h,
        h,
        h,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
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        18,
        23,
        8,
        11,
        12,
        7,
        15,
        41,
        17,
        21,
        7,
        9,
        10,
        28,
        8,
        29,
        13,
        30,
        11,
        31,
        32,
        12,
        33,
        34,
        35,
        36,
        37,
        38,
        14,
        39,
        40,
        16,
        17,
        18,
        19,
        42,
        43,
        20,
        21,
        44,
        22,
        45,
        46,
        23,
        24,
        25,
        26,
        47,
        27,
        48,
        27,
        49,
        50
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
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        double,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 6,
        bottom 8,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 13,
        bottom 7,
        below 30,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
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          11,
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          38,
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          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
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            z {
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              { 2673, 10, -3 }
            },
            data {
              {
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                  label "Conformer",
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                },
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              {
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                  label "Energy",
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                urn {
                  label "Feature",
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                value fval { 45774, 10, -3 }
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              {
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              {
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                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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                  release "2012.11.26"
                },
                value fval { 1168266, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2787, 10, -1 }
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          }
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        data {
          {
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              datatype double,
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            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
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            },
            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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          "42 0.15",
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        }
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      {
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          label "Count",
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          release "2012.11.26"
        },
        value fval { 62, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 cation",
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          "5 2 18 20 22 23 rings",
          "6 22 23 24 25 26 27 rings",
          "6 5 14 16 17 19 21 rings",
          "8 3 6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 2
    }
  }
}