PC-Compound ::= {
  id {
    id cid 137829
  },
  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
    },
    element {
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9
    },
    aid2 {
      8,
      25,
      3,
      4,
      8,
      10,
      5,
      11,
      12,
      6,
      13,
      14,
      7,
      15,
      16,
      7,
      17,
      18,
      19,
      20,
      9,
      21,
      22,
      23,
      24
    },
    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
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 1,
      top 2,
      bottom 9,
      below 21,
      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
      },
      conformers {
        {
          x {
            { -24057, 10, -4 },
            { -3434, 10, -4 },
            { 3959, 10, -4 },
            { 4096, 10, -4 },
            { 18461, 10, -4 },
            { 186, 10, -2 },
            { 25889, 10, -4 },
            { -17744, 10, -4 },
            { -25769, 10, -4 },
            { -3777, 10, -4 },
            { 3747, 10, -4 },
            { -863, 10, -4 },
            { -767, 10, -4 },
            { 3914, 10, -4 },
            { 23593, 10, -4 },
            { 18697, 10, -4 },
            { 18845, 10, -4 },
            { 23825, 10, -4 },
            { 36028, 10, -4 },
            { 2691, 10, -3 },
            { -17692, 10, -4 },
            { -36339, 10, -4 },
            { -22344, 10, -4 },
            { -25408, 10, -4 },
            { -33023, 10, -4 }
          },
          y {
            { -12196, 10, -4 },
            { 56, 10, -4 },
            { 12647, 10, -4 },
            { -12622, 10, -4 },
            { 12796, 10, -4 },
            { -1243, 10, -3 },
            { 139, 10, -4 },
            { -124, 10, -4 },
            { 11734, 10, -4 },
            { 75, 10, -4 },
            { 13243, 10, -4 },
            { 21706, 10, -4 },
            { -21564, 10, -4 },
            { -1359, 10, -3 },
            { 21582, 10, -4 },
            { 13735, 10, -4 },
            { -12955, 10, -4 },
            { -21309, 10, -4 },
            { 274, 10, -4 },
            { -63, 10, -4 },
            { -54, 10, -4 },
            { 10586, 10, -4 },
            { 21217, 10, -4 },
            { 12377, 10, -4 },
            { -1226, 10, -3 }
          },
          z {
            { -898, 10, -4 },
            { -2157, 10, -4 },
            { 2574, 10, -4 },
            { 2091, 10, -4 },
            { -2201, 10, -4 },
            { -2682, 10, -4 },
            { 1965, 10, -4 },
            { 3186, 10, -4 },
            { -1878, 10, -4 },
            { -13145, 10, -4 },
            { 13531, 10, -4 },
            { -1238, 10, -4 },
            { -1976, 10, -4 },
            { 13023, 10, -4 },
            { 1869, 10, -4 },
            { -13129, 10, -4 },
            { -13636, 10, -4 },
            { 1056, 10, -4 },
            { -219, 10, -3 },
            { 12885, 10, -4 },
            { 14152, 10, -4 },
            { 788, 10, -4 },
            { 2345, 10, -4 },
            { -12809, 10, -4 },
            { 2863, 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 "00021A6500000005"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 82817, 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 { 15223, 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 {
                "10857977 72 18340195366960122450",
                "12897270 3 18338514248167494223",
                "12932764 1 17603866659075664611",
                "14325111 11 18410012169185674376",
                "14390081 3 18412823581805396513",
                "16945 1 18266742385213223280",
                "18185500 45 18339925892100937562",
                "19973954 147 18409732867525719045",
                "20201158 50 18337950086801323198",
                "21040471 1 18266741462122315248",
                "23235685 24 18410570708582164112",
                "23402655 69 18268977710255496397",
                "23552423 10 18334017189548546574",
                "2748010 2 18411139142765541998",
                "29004967 10 18411421691652888250",
                "5084963 1 18270965755383274129"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 17935, 10, -2 },
                { 381, 10, -2 },
                { 161, 10, -2 },
                { 66, 10, -2 },
                { 99, 10, -2 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { -18, 10, -2 },
                { -12, 10, -2 },
                { -1, 10, -1 },
                { -4, 10, -2 },
                { -3, 10, -2 },
                { -2, 10, -2 },
                { 6, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 343587, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1093, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            5,
            9,
            7,
            12,
            6,
            11,
            2,
            3,
            8,
            4,
            10,
            1
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "3",
        "1 -0.68",
        "25 0.4",
        "8 0.28"
      }
    },
    {
      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 { 22, 10, -1 }
    },
    {
      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 {
        "3",
        "1 1 acceptor",
        "1 1 donor",
        "6 2 3 4 5 6 7 rings"
      }
    }
  },
  count {
    heavy-atom 9,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}