PC-Compound ::= {
  id {
    id cid 54663350
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      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,
      55
    },
    element {
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      18,
      18,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      27
    },
    aid2 {
      15,
      39,
      16,
      17,
      19,
      9,
      11,
      17,
      13,
      14,
      19,
      16,
      22,
      37,
      17,
      23,
      40,
      10,
      13,
      28,
      12,
      15,
      29,
      12,
      14,
      30,
      16,
      31,
      32,
      33,
      18,
      34,
      35,
      20,
      36,
      21,
      21,
      38,
      41,
      24,
      42,
      43,
      25,
      44,
      45,
      26,
      46,
      47,
      27,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55
    },
    order {
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 5,
      top 13,
      bottom 10,
      below 28,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 12,
      bottom 15,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 5,
      top 12,
      bottom 14,
      below 30,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 10,
      top 16,
      bottom 11,
      below 31,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        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,
        55
      },
      conformers {
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          y {
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          z {
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          data {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.09.13"
              },
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            {
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                label "Energy",
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                release "2012.11.26"
              },
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            {
              urn {
                label "Feature",
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                datatype double,
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                release "2012.11.26"
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              value fval { 55827, 10, -3 }
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            {
              urn {
                label "Fingerprint",
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                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
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              }
            },
            {
              urn {
                label "Shape",
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                datatype doublevec,
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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            {
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                release "2012.11.26"
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              value fval { 1070934, 10, -3 }
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            {
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                release "2012.11.26"
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      data {
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        },
        {
          urn {
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            name "ID List",
            datatype uintvec,
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          value ivec {
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  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
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        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "11 0.44",
        "12 0.06",
        "13 0.3",
        "14 -0.03",
        "15 0.28",
        "16 0.57",
        "17 0.69",
        "18 -0.15",
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        "2 -0.57",
        "20 -0.15",
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        "22 0.3",
        "23 0.3",
        "3 -0.57",
        "36 0.15",
        "37 0.37",
        "38 0.15",
        "39 0.4",
        "4 -0.57",
        "40 0.37",
        "41 0.15",
        "5 -0.66",
        "6 -0.47",
        "7 -0.73",
        "8 -0.73",
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      }
    },
    {
      urn {
        label "Count",
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        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 98, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
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        source "openeye.com",
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        "1 26 hydrophobe",
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        "1 3 acceptor",
        "1 4 acceptor",
        "1 7 donor",
        "1 8 donor",
        "6 6 14 18 19 20 21 rings",
        "8 5 6 9 10 11 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}