PC-Compound ::= {
  id {
    id cid 452967
  },
  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
    },
    element {
      o,
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      23,
      23
    },
    aid2 {
      10,
      50,
      22,
      53,
      22,
      5,
      8,
      9,
      13,
      6,
      11,
      24,
      7,
      15,
      18,
      12,
      14,
      25,
      10,
      26,
      27,
      12,
      28,
      29,
      16,
      17,
      16,
      30,
      31,
      32,
      33,
      17,
      34,
      35,
      19,
      21,
      22,
      20,
      36,
      37,
      38,
      39,
      23,
      40,
      41,
      42,
      20,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      51,
      52
    },
    order {
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 5,
      top 9,
      bottom 8,
      below 13,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 5,
      above 4,
      top 11,
      bottom 6,
      below 24,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 7,
      bottom 15,
      below 18,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 6,
      top 14,
      bottom 12,
      below 25,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 1,
      top 16,
      bottom 8,
      below 17,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 7,
      top 21,
      bottom 19,
      below 22,
      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
      },
      conformers {
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          y {
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          z {
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          data {
            {
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              },
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            {
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                label "Energy",
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                source "openeye.com",
                release "2012.01.18"
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              value fval { 957187, 10, -4 }
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            {
              urn {
                label "Feature",
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              },
              value fval { 40681, 10, -3 }
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            {
              urn {
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            },
            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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            },
            {
              urn {
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              value fval { 985776, 10, -3 }
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            {
              urn {
                label "Shape",
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                software "OEShape",
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                release "2012.01.18"
              },
              value fval { 2483, 10, -1 }
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          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
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            datatype double,
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          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
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            name "ID List",
            datatype uintvec,
            release "2010.07.16"
          },
          value ivec {
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      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "10 0.42",
        "13 0.14",
        "14 0.06",
        "17 -0.28",
        "2 -0.65",
        "22 0.66",
        "23 -0.3",
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        "50 0.4",
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        "52 0.15",
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      }
    },
    {
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
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      },
      value fval { 3, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "1 2 acceptor",
        "1 3 acceptor",
        "3 2 3 22 anion",
        "6 4 5 6 7 9 12 rings",
        "6 6 7 14 15 19 20 rings",
        "8 4 5 8 10 11 13 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 23,
    atom-chiral 6,
    atom-chiral-def 6,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}