PC-Compound ::= {
  id {
    id cid 70029938
  },
  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,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74
    },
    element {
      cl,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      21,
      21,
      21,
      22,
      22,
      23,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      34,
      34,
      35,
      36,
      36,
      37,
      38,
      38,
      38,
      39,
      39,
      39
    },
    aid2 {
      33,
      16,
      21,
      19,
      20,
      24,
      66,
      24,
      32,
      38,
      35,
      39,
      11,
      13,
      19,
      17,
      20,
      22,
      12,
      24,
      40,
      14,
      41,
      42,
      14,
      43,
      44,
      45,
      46,
      17,
      25,
      26,
      27,
      18,
      20,
      47,
      48,
      49,
      19,
      50,
      51,
      23,
      28,
      52,
      23,
      29,
      30,
      58,
      59,
      60,
      55,
      56,
      57,
      53,
      54,
      61,
      32,
      34,
      31,
      62,
      33,
      63,
      33,
      64,
      35,
      36,
      65,
      37,
      37,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74
    },
    order {
      single,
      single,
      single,
      double,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 9,
      top 12,
      bottom 24,
      below 40,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 2,
      top 18,
      bottom 20,
      below 47,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 2,
      top 28,
      bottom 23,
      below 52,
      parity counterclockwise,
      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,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            2,
            43,
            13,
            34,
            39,
            53,
            58,
            24,
            48,
            41,
            67,
            16,
            14,
            19,
            64,
            65,
            25,
            33,
            23,
            20,
            50,
            30,
            27,
            37,
            62,
            38,
            6,
            26,
            40,
            46,
            21,
            12,
            35,
            18,
            31,
            32,
            54,
            42,
            59,
            60,
            8,
            51,
            9,
            61,
            22,
            52,
            55,
            17,
            36,
            66,
            47,
            11,
            28,
            29,
            57,
            7,
            45,
            10,
            44,
            56,
            5,
            63,
            15,
            3,
            49,
            4,
            1
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "40",
        "1 -0.18",
        "10 -0.48",
        "11 0.36",
        "13 0.3",
        "16 0.34",
        "17 0.3",
        "18 0.06",
        "19 0.57",
        "2 -0.56",
        "20 0.57",
        "21 0.57",
        "22 0.12",
        "23 -0.14",
        "24 0.66",
        "28 -0.14",
        "29 -0.15",
        "3 -0.57",
        "30 -0.15",
        "31 -0.15",
        "32 0.08",
        "33 0.18",
        "34 -0.15",
        "35 0.08",
        "36 -0.15",
        "37 -0.15",
        "38 0.28",
        "39 0.28",
        "4 -0.57",
        "5 -0.65",
        "6 -0.57",
        "62 0.15",
        "63 0.15",
        "64 0.15",
        "65 0.15",
        "66 0.5",
        "67 0.15",
        "68 0.15",
        "7 -0.36",
        "8 -0.36",
        "9 -0.66"
      }
    },
    {
      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 { 108, 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 {
        "13",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "3 5 6 24 anion",
        "4 15 25 26 27 hydrophobe",
        "5 9 11 12 13 14 rings",
        "6 22 23 29 30 31 33 rings",
        "6 28 32 34 35 36 37 rings",
        "7 2 10 16 20 21 22 23 rings"
      }
    }
  },
  count {
    heavy-atom 39,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}