PC-Compound ::= {
  id {
    id cid 70680609
  },
  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,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48
    },
    element {
      s,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29
    },
    aid2 {
      3,
      4,
      12,
      22,
      16,
      24,
      18,
      8,
      10,
      14,
      8,
      9,
      11,
      13,
      12,
      15,
      11,
      18,
      30,
      19,
      16,
      31,
      17,
      32,
      20,
      33,
      17,
      34,
      23,
      21,
      35,
      21,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      25,
      26,
      27,
      44,
      28,
      45,
      29,
      46,
      29,
      47,
      48
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      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,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.11.26"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.11.26"
          },
          value ivec {
            1,
            34,
            44,
            13,
            33,
            47,
            27,
            23,
            35,
            48,
            45,
            37,
            46,
            10,
            4,
            41,
            31,
            40,
            43,
            16,
            42,
            12,
            26,
            20,
            36,
            38,
            29,
            6,
            22,
            39,
            24,
            25,
            32,
            9,
            2,
            15,
            18,
            28,
            21,
            5,
            17,
            30,
            11,
            3,
            7,
            19,
            14,
            8
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "42",
        "1 1.2",
        "10 -0.24",
        "11 -0.15",
        "12 -0.01",
        "13 -0.11",
        "14 -0.18",
        "15 -0.15",
        "16 0.08",
        "17 -0.15",
        "18 0.59",
        "19 -0.15",
        "2 -0.16",
        "20 -0.15",
        "21 -0.15",
        "22 0.11",
        "23 0.06",
        "24 0.08",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.65",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "4 -0.65",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "5 -0.57",
        "6 0.33",
        "7 -0.05",
        "8 -0.2",
        "9 0.05"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.9.0",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 5, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.3",
        software "OEShape",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "9",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 cation",
        "5 6 7 8 10 11 rings",
        "6 24 25 26 27 28 29 rings",
        "6 6 8 13 14 16 17 rings",
        "6 9 12 15 19 20 21 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    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
  }
}