PC-Compound ::= {
  id {
    id cid 92267
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      16,
      16,
      17,
      18,
      19,
      19,
      19,
      21,
      21,
      21,
      22,
      22,
      22
    },
    aid2 {
      8,
      9,
      7,
      15,
      15,
      17,
      36,
      18,
      21,
      20,
      22,
      8,
      10,
      23,
      12,
      24,
      10,
      11,
      25,
      26,
      27,
      14,
      28,
      29,
      13,
      16,
      15,
      17,
      19,
      30,
      31,
      18,
      32,
      20,
      20,
      33,
      34,
      35,
      37,
      38,
      39,
      40,
      41,
      42
    },
    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,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 2,
      top 8,
      bottom 10,
      below 23,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 1,
      top 7,
      bottom 12,
      below 24,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 11,
      bottom 10,
      below 25,
      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
      },
      conformers {
        {
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          y {
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            { -256, 10, -3 },
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            { -18662, 10, -4 }
          },
          z {
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            { 3028, 10, -4 },
            { 5599, 10, -4 },
            { -7787, 10, -4 },
            { 7037, 10, -4 },
            { -1748, 10, -4 }
          },
          data {
            {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0001686B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
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              value fval { 831905, 10, -4 }
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            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 45947, 10, -3 }
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            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
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            },
            {
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                source "openeye.com",
                release "2012.11.26"
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              value fvec {
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            {
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                release "2012.11.26"
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            {
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                label "Shape",
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                software "OEShape",
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      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
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          value fval { 8, 10, -1 }
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        {
          urn {
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            datatype uintvec,
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          value ivec {
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        }
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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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        "18 0.08",
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        "21 0.28",
        "22 0.28",
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        "6 -0.36",
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    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 48, 10, -1 }
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    {
      urn {
        label "Features",
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        datatype stringlist,
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        source "openeye.com",
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      value slist {
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        "1 4 donor",
        "1 5 acceptor",
        "1 6 acceptor",
        "5 1 7 8 9 10 rings",
        "6 12 13 16 17 18 20 rings",
        "6 2 7 8 12 13 15 rings"
      }
    }
  },
  count {
    heavy-atom 22,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}