PC-Compound ::= {
  id {
    id cid 727888
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16
    },
    element {
      s,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      5,
      6,
      8,
      8,
      8,
      9,
      9,
      9
    },
    aid2 {
      7,
      6,
      7,
      9,
      4,
      7,
      16,
      6,
      10,
      8,
      10,
      11,
      12,
      13,
      14,
      15
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      triple,
      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
      },
      conformers {
        {
          x {
            { 32474, 10, -4 },
            { 6305, 10, -4 },
            { 14613, 10, -4 },
            { 178, 10, -3 },
            { -32644, 10, -4 },
            { -2599, 10, -4 },
            { 17731, 10, -4 },
            { -16426, 10, -4 },
            { 4208, 10, -4 },
            { -25442, 10, -4 },
            { -16484, 10, -4 },
            { -19795, 10, -4 },
            { 12329, 10, -4 },
            { -5273, 10, -4 },
            { 3598, 10, -4 },
            { 2047, 10, -3 }
          },
          y {
            { -5817, 10, -4 },
            { -6018, 10, -4 },
            { 14001, 10, -4 },
            { 15944, 10, -4 },
            { -2448, 10, -4 },
            { 3937, 10, -4 },
            { 409, 10, -4 },
            { 1162, 10, -4 },
            { -20322, 10, -4 },
            { -847, 10, -4 },
            { -7625, 10, -4 },
            { 9701, 10, -4 },
            { -26176, 10, -4 },
            { -23207, 10, -4 },
            { -22336, 10, -4 },
            { 21834, 10, -4 }
          },
          z {
            { -6331, 10, -4 },
            { 2373, 10, -4 },
            { -1975, 10, -4 },
            { 2137, 10, -4 },
            { -10796, 10, -4 },
            { 4608, 10, -4 },
            { -1875, 10, -4 },
            { 9496, 10, -4 },
            { 42, 10, -2 },
            { -1838, 10, -4 },
            { 16011, 10, -4 },
            { 15475, 10, -4 },
            { -143, 10, -4 },
            { -416, 10, -4 },
            { 14936, 10, -4 },
            { -4573, 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 "000B1B5000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 228778, 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 { 25371, 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 12175905445886421583",
                "11206711 2 18262526874997056364",
                "11769659 78 16916788427205940134",
                "12897270 3 18334008402446307757",
                "13839132 238 15502644950124850943",
                "14128692 85 17989204854215238245",
                "16945 1 18334583425299597122",
                "20653085 51 14346096195217510142",
                "21040471 1 18120378906433405904",
                "21293036 1 18334582360216357382",
                "23552423 10 17829058619287676962",
                "2748010 2 18121233227168582890",
                "29004967 10 18334869289590531049",
                "5084963 1 18202004330302119816"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 18972, 10, -2 },
                { 44, 10, -1 },
                { 15, 10, -1 },
                { 89, 10, -2 },
                { 49, 10, -2 },
                { 22, 10, -2 },
                { -7, 10, -2 },
                { 62, 10, -2 },
                { -174, 10, -2 },
                { -5, 10, -1 },
                { 19, 10, -2 },
                { 41, 10, -2 },
                { 9, 10, -2 },
                { -12, 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 { 374447, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1161, 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 "2010.05.05"
          },
          value ivec {
            1,
            5,
            3,
            4,
            6,
            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 {
        "11",
        "1 -0.38",
        "10 0.36",
        "16 0.37",
        "2 -0.42",
        "3 -0.37",
        "4 -0.51",
        "5 -0.56",
        "6 0.45",
        "7 0.5",
        "8 0.26",
        "9 0.3"
      }
    },
    {
      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 { 1, 10, 0 }
    },
    {
      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 {
        "5",
        "1 1 acceptor",
        "1 3 donor",
        "1 5 acceptor",
        "3 2 4 6 cation",
        "5 2 3 4 6 7 rings"
      }
    }
  },
  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 2
  }
}