PC-Compound ::= {
  id {
    id cid 12303031
  },
  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 {
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      14,
      14,
      15,
      15,
      15,
      16,
      17
    },
    aid2 {
      11,
      12,
      13,
      13,
      14,
      16,
      17,
      18,
      10,
      11,
      14,
      19,
      12,
      15,
      20,
      13,
      17,
      13,
      18,
      16,
      21,
      16,
      22,
      23,
      24,
      18
    },
    order {
      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
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 10,
      top 11,
      bottom 14,
      below 19,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 15,
      bottom 12,
      below 20,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 1,
      top 13,
      bottom 9,
      below 17,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 2,
      top 10,
      bottom 13,
      below 18,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 5,
      top 16,
      bottom 9,
      below 21,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 6,
      top 15,
      bottom 14,
      below 24,
      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
      },
      conformers {
        {
          x {
            { 5135, 10, -4 },
            { 21881, 10, -4 },
            { 24624, 10, -4 },
            { 30857, 10, -4 },
            { -28342, 10, -4 },
            { -2844, 10, -3 },
            { -59, 10, -2 },
            { 4519, 10, -4 },
            { -5113, 10, -4 },
            { -338, 10, -4 },
            { 4055, 10, -4 },
            { 11045, 10, -4 },
            { 17669, 10, -4 },
            { -20406, 10, -4 },
            { -12663, 10, -4 },
            { -24437, 10, -4 },
            { 853, 10, -4 },
            { 5001, 10, -4 },
            { -2611, 10, -4 },
            { 3844, 10, -4 },
            { -23866, 10, -4 },
            { -10916, 10, -4 },
            { -15028, 10, -4 },
            { -33485, 10, -4 }
          },
          y {
            { -28987, 10, -4 },
            { 22524, 10, -4 },
            { -10311, 10, -4 },
            { -6717, 10, -4 },
            { -18719, 10, -4 },
            { 12305, 10, -4 },
            { -9206, 10, -4 },
            { 22711, 10, -4 },
            { -7385, 10, -4 },
            { 7234, 10, -4 },
            { -11654, 10, -4 },
            { 9288, 10, -4 },
            { -4877, 10, -4 },
            { -66, 10, -2 },
            { 16344, 10, -4 },
            { 8023, 10, -4 },
            { -3226, 10, -4 },
            { 9252, 10, -4 },
            { -13706, 10, -4 },
            { 7798, 10, -4 },
            { -8942, 10, -4 },
            { 25609, 10, -4 },
            { 19401, 10, -4 },
            { 10389, 10, -4 }
          },
          z {
            { 3167, 10, -4 },
            { -7409, 10, -4 },
            { -18917, 10, -4 },
            { 892, 10, -3 },
            { -642, 10, -4 },
            { 8449, 10, -4 },
            { 27175, 10, -4 },
            { 20555, 10, -4 },
            { -11294, 10, -4 },
            { -14156, 10, -4 },
            { 688, 10, -4 },
            { -3614, 10, -4 },
            { -3289, 10, -4 },
            { -10779, 10, -4 },
            { -13603, 10, -4 },
            { -8354, 10, -4 },
            { 1283, 10, -3 },
            { 10272, 10, -4 },
            { -19934, 10, -4 },
            { -24297, 10, -4 },
            { -20939, 10, -4 },
            { -8041, 10, -4 },
            { -23883, 10, -4 },
            { -14054, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00BBBAB700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 886922, 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 { 10297, 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 {
                "10702982 57 16550330912552098252",
                "10863032 1 18130522914975471013",
                "10948715 1 18337685229290762949",
                "12423570 1 13893258096517107762",
                "12491281 212 18189343518274993756",
                "13024252 1 13851292589454005262",
                "13140716 1 18335415781419333853",
                "144361 1 17250615851151093633",
                "14817 1 10006775888664502561",
                "16945 1 18263081015835156645",
                "21501502 16 18335700597759151660",
                "22344851 341 18411982451099187542",
                "2334 1 18189893295726975981",
                "23419403 2 16331345016885117880",
                "2748010 2 18189319333561797343",
                "3286 77 18128805529257456003",
                "5084963 1 18190437506680114157",
                "568465 68 18336839618875564387",
                "5845 1 8571278564331914402"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 38539, 10, -2 },
                { 37, 10, -1 },
                { 259, 10, -2 },
                { 217, 10, -2 },
                { 5, 10, -1 },
                { 18, 10, -2 },
                { 96, 10, -2 },
                { 21, 10, -2 },
                { -69, 10, -2 },
                { -19, 10, -2 },
                { 36, 10, -2 },
                { -8, 10, -2 },
                { -25, 10, -2 },
                { 1, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 767998, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 2246, 10, -1 }
            }
          }
        }
      },
      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 "2010.07.16"
          },
          value ivec {
            1,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "13",
        "1 -0.29",
        "11 0.43",
        "12 0.43",
        "13 0.58",
        "14 0.29",
        "16 0.29",
        "2 -0.29",
        "3 -0.29",
        "4 -0.29",
        "5 -0.29",
        "6 -0.29",
        "7 -0.14",
        "8 -0.14"
      }
    },
    {
      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 { 8, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "2",
        "5 9 10 14 15 16 rings",
        "7 9 10 11 12 13 17 18 rings"
      }
    }
  },
  count {
    heavy-atom 18,
    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
  }
}