PC-Compound ::= {
  id {
    id cid 70680603
  },
  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
    },
    element {
      f,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      16,
      16,
      17,
      17,
      18,
      19,
      19,
      19
    },
    aid2 {
      15,
      11,
      19,
      20,
      30,
      20,
      21,
      31,
      21,
      9,
      18,
      9,
      10,
      12,
      14,
      11,
      22,
      13,
      15,
      23,
      15,
      24,
      16,
      25,
      17,
      26,
      18,
      20,
      27,
      21,
      28,
      29
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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,
        27,
        28,
        29,
        30,
        31
      },
      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,
            3,
            14,
            29,
            7,
            11,
            9,
            28,
            6,
            10,
            13,
            21,
            25,
            24,
            20,
            16,
            5,
            26,
            27,
            2,
            17,
            4,
            19,
            8,
            12,
            15,
            18,
            22,
            23
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value slist {
        "28",
        "1 -0.19",
        "10 -0.15",
        "11 0.08",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 0.19",
        "16 -0.15",
        "17 0.09",
        "18 0.16",
        "19 0.34",
        "2 -0.36",
        "20 0.63",
        "21 0.66",
        "22 0.15",
        "23 0.15",
        "24 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "3 -0.65",
        "30 0.5",
        "31 0.5",
        "4 -0.57",
        "5 -0.65",
        "6 -0.57",
        "7 -0.62",
        "9 0.31"
      }
    },
    {
      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 {
        "10",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "3 3 4 20 anion",
        "3 5 6 21 anion",
        "6 7 9 14 16 17 18 rings",
        "6 8 10 11 12 13 15 rings"
      }
    }
  },
  count {
    heavy-atom 21,
    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
  }
}