PC-Compound ::= {
  id {
    id cid 28214073
  },
  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
    },
    element {
      s,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10
    },
    aid2 {
      5,
      8,
      11,
      24,
      11,
      5,
      7,
      15,
      6,
      12,
      9,
      10,
      13,
      8,
      11,
      14,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23
    },
    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
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 1,
      top 6,
      bottom 4,
      below 12,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 4,
      top 8,
      bottom 11,
      below 14,
      parity clockwise,
      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
      },
      conformers {
        {
          x {
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            { 1674, 10, -3 },
            { -163, 10, -4 },
            { -8557, 10, -4 },
            { -23327, 10, -4 },
            { 13006, 10, -4 },
            { 11135, 10, -4 },
            { -27594, 10, -4 },
            { -31914, 10, -4 },
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            { 18403, 10, -4 },
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            { 1964, 10, -3 },
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            { -22275, 10, -4 },
            { -38294, 10, -4 },
            { -29559, 10, -4 },
            { -42537, 10, -4 },
            { -30856, 10, -4 },
            { 3868, 10, -3 }
          },
          y {
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            { -14783, 10, -4 },
            { -4995, 10, -4 },
            { 224, 10, -4 },
            { -478, 10, -4 },
            { 1443, 10, -4 },
            { 16302, 10, -4 },
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            { -5593, 10, -4 },
            { -5548, 10, -4 },
            { 5129, 10, -4 },
            { -93, 10, -4 },
            { -2234, 10, -4 },
            { 20992, 10, -4 },
            { 21732, 10, -4 },
            { -21217, 10, -4 },
            { -19324, 10, -4 },
            { -1546, 10, -3 },
            { 1544, 10, -4 },
            { 3853, 10, -4 },
            { 16646, 10, -4 },
            { -4811, 10, -4 }
          },
          z {
            { 4868, 10, -4 },
            { 3242, 10, -4 },
            { 9167, 10, -4 },
            { -9327, 10, -4 },
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            { -2084, 10, -4 },
            { -8369, 10, -4 },
            { -5617, 10, -4 },
            { -4617, 10, -4 },
            { 8909, 10, -4 },
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            { -6911, 10, -4 },
            { 1874, 10, -3 },
            { 6994, 10, -4 },
            { 9446, 10, -4 },
            { 10169, 10, -4 }
          },
          data {
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                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "01AE833900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 156212, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 35576, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
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                "5084963 1 18262230148723099389",
                "528862 383 18117265076792903936",
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              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 164, 10, -2 },
                { 96, 10, -2 },
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                { 0, 10, 0 },
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                { -8, 10, -2 },
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                { -4, 10, -2 },
                { -7, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 408329, 10, -3 }
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            {
              urn {
                label "Shape",
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                datatype double,
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
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            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
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            8,
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            7,
            9,
            2,
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            3
          }
        }
      }
    }
  },
  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 0.36",
        "2 -0.65",
        "24 0.5",
        "3 -0.57",
        "4 -0.9",
        "5 0.5",
        "7 0.33",
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    },
    {
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 3, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "7",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 4 donor",
        "3 2 3 11 anion",
        "3 6 9 10 hydrophobe",
        "5 1 4 5 7 8 rings"
      }
    }
  },
  count {
    heavy-atom 11,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}