PC-Compounds ::= {
  {
    id {
      id cid 7040525
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        16,
        17,
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        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      element {
        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,
        c,
        c,
        h,
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        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
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        18,
        26,
        17,
        6,
        11,
        29,
        12,
        17,
        38,
        7,
        8,
        28,
        9,
        10,
        30,
        31,
        32,
        13,
        33,
        14,
        34,
        12,
        16,
        15,
        35,
        15,
        36,
        37,
        18,
        39,
        19,
        20,
        21,
        22,
        23,
        40,
        24,
        41,
        25,
        42,
        26,
        43,
        27,
        44,
        27,
        45,
        46,
        47
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
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        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 8,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 12,
        ltop 5,
        lbottom 11,
        right 16,
        rtop 18,
        rbottom 39,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
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            y {
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              { -23609, 10, -4 }
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              { -5708, 10, -4 }
            },
            data {
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                },
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              {
                urn {
                  label "Energy",
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              {
                urn {
                  label "Feature",
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                value fval { 40599, 10, -3 }
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              {
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                  label "Fingerprint",
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              {
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                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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                  software "PubChem",
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                  release "2012.11.26"
                },
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              {
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                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2867, 10, -1 }
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            }
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        data {
          {
            urn {
              label "Conformer",
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              datatype double,
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            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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          "36 0.15",
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        }
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      {
        urn {
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        },
        value fval { 8, 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"
        },
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          "5 2 18 20 23 26 rings",
          "6 19 21 22 24 25 27 rings",
          "6 7 9 10 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}