PC-Compound ::= {
  id {
    id cid 70256963
  },
  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
    },
    element {
      f,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      20
    },
    aid2 {
      13,
      11,
      14,
      12,
      31,
      14,
      32,
      15,
      35,
      16,
      36,
      18,
      40,
      19,
      10,
      19,
      27,
      11,
      12,
      21,
      15,
      22,
      13,
      23,
      14,
      24,
      17,
      16,
      25,
      18,
      26,
      28,
      29,
      30,
      33,
      34,
      20,
      37,
      38,
      39
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 9,
      top 11,
      bottom 12,
      below 21,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 2,
      top 15,
      bottom 10,
      below 22,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 3,
      top 13,
      bottom 10,
      below 23,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 1,
      top 12,
      bottom 14,
      below 24,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 2,
      top 4,
      bottom 13,
      below 17,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 5,
      top 11,
      bottom 16,
      below 25,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 6,
      top 15,
      bottom 18,
      below 26,
      parity clockwise,
      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,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            57,
            53,
            66,
            67,
            46,
            20,
            65,
            27,
            23,
            44,
            59,
            30,
            15,
            64,
            41,
            12,
            52,
            49,
            38,
            35,
            47,
            4,
            16,
            60,
            28,
            51,
            61,
            42,
            17,
            37,
            19,
            14,
            54,
            8,
            34,
            48,
            43,
            39,
            62,
            29,
            11,
            55,
            13,
            56,
            9,
            32,
            25,
            58,
            31,
            22,
            24,
            3,
            50,
            40,
            63,
            45,
            26,
            18,
            10,
            7,
            21,
            2,
            33,
            36,
            6,
            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "25",
        "1 -0.34",
        "10 0.3",
        "11 0.28",
        "12 0.28",
        "13 0.34",
        "14 0.56",
        "15 0.28",
        "16 0.28",
        "18 0.28",
        "19 0.57",
        "2 -0.56",
        "20 0.06",
        "27 0.37",
        "3 -0.68",
        "31 0.4",
        "32 0.4",
        "35 0.4",
        "36 0.4",
        "4 -0.68",
        "40 0.4",
        "5 -0.68",
        "6 -0.68",
        "7 -0.68",
        "8 -0.57",
        "9 -0.73"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 62, 10, -1 }
    },
    {
      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 {
        "14",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 6 donor",
        "1 7 acceptor",
        "1 7 donor",
        "1 8 acceptor",
        "1 9 donor",
        "6 2 10 11 12 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 20,
    atom-chiral 7,
    atom-chiral-def 6,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}