PC-Compound ::= {
  id {
    id cid 4425
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      16,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      22,
      23,
      23,
      24,
      24
    },
    aid2 {
      9,
      18,
      7,
      37,
      17,
      21,
      43,
      8,
      14,
      19,
      7,
      9,
      10,
      11,
      8,
      12,
      13,
      25,
      17,
      26,
      14,
      27,
      28,
      15,
      18,
      16,
      29,
      30,
      15,
      31,
      32,
      33,
      34,
      20,
      17,
      35,
      36,
      21,
      23,
      38,
      39,
      22,
      40,
      22,
      41,
      24,
      42,
      44,
      45
    },
    order {
      single,
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 9,
      bottom 10,
      below 11,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 2,
      top 6,
      bottom 8,
      below 12,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 5,
      top 7,
      bottom 13,
      below 25,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 6,
      bottom 17,
      below 26,
      parity any,
      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
      },
      conformers {
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          y {
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          z {
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            { -8819, 10, -4 },
            { -3967, 10, -4 },
            { -17638, 10, -4 },
            { -6814, 10, -4 }
          },
          data {
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                software "PubChem",
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                release "2009.12.11"
              },
              value sval "0000114900000001"
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            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
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                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
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              value fval { 822664, 10, -4 }
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            {
              urn {
                label "Feature",
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              value fval { 62971, 10, -3 }
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            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
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                release "2012.11.26"
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            },
            {
              urn {
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
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            {
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                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
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              value fval { 1047703, 10, -3 }
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            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
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              value fval { 242, 10, 0 }
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      data {
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          urn {
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          },
          value fval { 6, 10, -1 }
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        {
          urn {
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            datatype uintvec,
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          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 "2012.02.08"
      },
      value slist {
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        "15 -0.14",
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        "17 0.45",
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        "19 0.41",
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        "20 -0.15",
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        "41 0.15",
        "42 0.15",
        "43 0.45",
        "44 0.15",
        "45 0.15",
        "5 -0.81",
        "6 0.14",
        "7 0.28",
        "8 0.27",
        "9 0.34"
      }
    },
    {
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
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    {
      urn {
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        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "1 2 donor",
        "1 24 hydrophobe",
        "1 3 acceptor",
        "1 4 donor",
        "1 5 cation",
        "5 1 6 9 11 18 rings",
        "6 11 15 18 20 21 22 rings",
        "6 5 6 7 8 10 14 rings",
        "6 6 7 8 11 13 15 rings",
        "6 6 7 9 12 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 24,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 9
  }
}