PC-Compound ::= {
  id {
    id cid 3121
  },
  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
    },
    element {
      o,
      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,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      9,
      9,
      9,
      10,
      10,
      10
    },
    aid2 {
      8,
      26,
      8,
      4,
      5,
      8,
      11,
      6,
      12,
      13,
      7,
      14,
      15,
      9,
      16,
      17,
      10,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  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
      },
      conformers {
        {
          x {
            { 361, 10, -4 },
            { -363, 10, -4 },
            { 33, 10, -4 },
            { -12719, 10, -4 },
            { 12906, 10, -4 },
            { -25822, 10, -4 },
            { 25926, 10, -4 },
            { -73, 10, -4 },
            { -38289, 10, -4 },
            { 38041, 10, -4 },
            { 205, 10, -4 },
            { -1218, 10, -3 },
            { -13027, 10, -4 },
            { 13229, 10, -4 },
            { 12442, 10, -4 },
            { -26438, 10, -4 },
            { -25834, 10, -4 },
            { 2692, 10, -3 },
            { 25748, 10, -4 },
            { -38806, 10, -4 },
            { -47283, 10, -4 },
            { -38333, 10, -4 },
            { 3758, 10, -3 },
            { 47237, 10, -4 },
            { 38651, 10, -4 },
            { 365, 10, -4 }
          },
          y {
            { -20835, 10, -4 },
            { -16209, 10, -4 },
            { 2266, 10, -4 },
            { 9645, 10, -4 },
            { 912, 10, -3 },
            { 351, 10, -3 },
            { 3283, 10, -4 },
            { -12331, 10, -4 },
            { 10594, 10, -4 },
            { 10956, 10, -4 },
            { 2489, 10, -4 },
            { 20088, 10, -4 },
            { 9869, 10, -4 },
            { 8661, 10, -4 },
            { 19763, 10, -4 },
            { -701, 10, -3 },
            { 3685, 10, -4 },
            { -7237, 10, -4 },
            { 3657, 10, -4 },
            { 1023, 10, -3 },
            { 5815, 10, -4 },
            { 21093, 10, -4 },
            { 21471, 10, -4 },
            { 6655, 10, -4 },
            { 10526, 10, -4 },
            { -3022, 10, -3 }
          },
          z {
            { 9381, 10, -4 },
            { -12811, 10, -4 },
            { 3127, 10, -4 },
            { -1373, 10, -4 },
            { -1867, 10, -4 },
            { 3741, 10, -4 },
            { 3715, 10, -4 },
            { -1204, 10, -4 },
            { -1333, 10, -4 },
            { -1376, 10, -4 },
            { 1411, 10, -3 },
            { 1953, 10, -4 },
            { -12345, 10, -4 },
            { -12832, 10, -4 },
            { 783, 10, -4 },
            { 737, 10, -4 },
            { 14704, 10, -4 },
            { 826, 10, -4 },
            { 14667, 10, -4 },
            { -1226, 10, -3 },
            { 2674, 10, -4 },
            { 1762, 10, -4 },
            { 1636, 10, -4 },
            { 2713, 10, -4 },
            { -12297, 10, -4 },
            { 6527, 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 "00000C3100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 42122, 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 { 30505, 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 {
                "10219947 1 18187085027039450149",
                "10922049 32 18411426110994959046",
                "12138202 97 17988647457818087428",
                "14325111 11 18410575088968888112",
                "14993402 34 18334294300970710804",
                "15775835 57 18412260640283693185",
                "170605 34 18341614772273879357",
                "21524375 3 18412543206219039792",
                "23235685 24 18412541011501359496",
                "23402539 116 17988635303129730908",
                "366044 4 18272369784650814540",
                "528862 383 17969210166708419594",
                "81539 233 18261952947033080927"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 19406, 10, -2 },
                { 546, 10, -2 },
                { 174, 10, -2 },
                { 84, 10, -2 },
                { 8, 10, -2 },
                { 103, 10, -2 },
                { -9, 10, -2 },
                { -363, 10, -2 },
                { 3, 10, -2 },
                { -2, 10, -2 },
                { -3, 10, -2 },
                { 0, 10, 0 },
                { 31, 10, -2 },
                { -2, 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 { 352683, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1246, 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,
            27,
            8,
            33,
            23,
            26,
            39,
            36,
            18,
            40,
            6,
            29,
            30,
            11,
            42,
            43,
            24,
            16,
            3,
            17,
            10,
            32,
            20,
            41,
            31,
            25,
            12,
            13,
            22,
            37,
            35,
            15,
            7,
            28,
            38,
            9,
            14,
            34,
            19,
            4,
            5,
            21,
            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 {
        "5",
        "1 -0.65",
        "2 -0.57",
        "26 0.5",
        "3 0.06",
        "8 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 { 5, 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 {
        "6",
        "1 1 acceptor",
        "1 10 hydrophobe",
        "1 2 acceptor",
        "1 9 hydrophobe",
        "3 1 2 8 anion",
        "5 3 4 5 6 7 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 10,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}