PC-Compound ::= {
  id {
    id cid 25240784
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16
    },
    element {
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    isotope {
      {
        aid 11,
        value 2
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7
    },
    aid2 {
      8,
      15,
      9,
      16,
      8,
      9,
      6,
      13,
      14,
      7,
      8,
      10,
      9,
      11,
      12
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 5,
      top 7,
      bottom 8,
      below 10,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 6,
      top 11,
      bottom 9,
      below 12,
      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
      },
      conformers {
        {
          x {
            { 10199, 10, -4 },
            { -26024, 10, -4 },
            { 23447, 10, -4 },
            { -18711, 10, -4 },
            { 14521, 10, -4 },
            { 5695, 10, -4 },
            { -5898, 10, -4 },
            { 14166, 10, -4 },
            { -17395, 10, -4 },
            { 2127, 10, -4 },
            { -2916, 10, -4 },
            { -9762, 10, -4 },
            { 21805, 10, -4 },
            { 9248, 10, -4 },
            { 15607, 10, -4 },
            { -33364, 10, -4 }
          },
          y {
            { -15152, 10, -4 },
            { 5728, 10, -4 },
            { -6088, 10, -4 },
            { -12579, 10, -4 },
            { 18831, 10, -4 },
            { 729, 10, -3 },
            { 7855, 10, -4 },
            { -507, 10, -3 },
            { -814, 10, -4 },
            { 7346, 10, -4 },
            { 4598, 10, -4 },
            { 1807, 10, -3 },
            { 18732, 10, -4 },
            { 2743, 10, -3 },
            { -23237, 10, -4 },
            { -65, 10, -4 }
          },
          z {
            { 9154, 10, -4 },
            { 6058, 10, -4 },
            { -694, 10, -3 },
            { -5226, 10, -4 },
            { 1455, 10, -4 },
            { 3289, 10, -4 },
            { -6647, 10, -4 },
            { 958, 10, -4 },
            { -2102, 10, -4 },
            { 13655, 10, -4 },
            { -16688, 10, -4 },
            { -7752, 10, -4 },
            { 859, 10, -3 },
            { 2927, 10, -4 },
            { 7885, 10, -4 },
            { 9025, 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 "018124D000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 67568, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 40712, 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 {
                "15310529 11 17313953991404929503",
                "18185500 45 18263917744120791762",
                "20653091 64 18341887528124081481",
                "21040471 1 17974849780853723508",
                "21922407 69 16269357635065931477",
                "23552423 10 18336542819534526077",
                "24536 1 17845636132061095221",
                "29004967 10 17676213437493426017"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 15676, 10, -2 },
                { 31, 10, -1 },
                { 153, 10, -2 },
                { 82, 10, -2 },
                { 95, 10, -2 },
                { 16, 10, -2 },
                { 0, 10, 0 },
                { -33, 10, -2 },
                { 5, 10, -2 },
                { -5, 10, -1 },
                { -14, 10, -2 },
                { -2, 10, -2 },
                { -9, 10, -2 },
                { -15, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 299516, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 956, 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 "2012.02.08"
          },
          value ivec {
            1,
            11,
            13,
            9,
            10,
            7,
            15,
            4,
            12,
            6,
            3,
            5,
            8,
            14,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "13",
        "1 -0.65",
        "13 0.36",
        "14 0.36",
        "15 0.5",
        "16 0.5",
        "2 -0.65",
        "3 -0.57",
        "4 -0.57",
        "5 -0.99",
        "6 0.33",
        "7 0.06",
        "8 0.66",
        "9 0.66"
      }
    },
    {
      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 { 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 {
        "8",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 cation",
        "1 5 donor",
        "3 1 3 8 anion",
        "3 2 4 9 anion"
      }
    }
  },
  count {
    heavy-atom 9,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 1,
    covalent-unit 1,
    tautomers 1
  }
}