PC-Compound ::= {
  id {
    id cid 70029354
  },
  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,
      75,
      76,
      77,
      78
    },
    element {
      cl,
      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,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      30,
      30,
      31,
      31,
      33,
      34,
      34,
      35,
      36,
      36,
      37,
      38,
      38,
      38,
      39,
      39,
      39
    },
    aid2 {
      32,
      10,
      21,
      23,
      29,
      71,
      29,
      33,
      38,
      35,
      39,
      11,
      13,
      20,
      18,
      19,
      23,
      11,
      15,
      40,
      41,
      42,
      13,
      24,
      25,
      26,
      43,
      44,
      16,
      17,
      29,
      45,
      23,
      46,
      47,
      18,
      48,
      51,
      19,
      49,
      50,
      54,
      55,
      52,
      53,
      22,
      28,
      22,
      27,
      56,
      30,
      58,
      59,
      60,
      57,
      61,
      62,
      63,
      64,
      65,
      33,
      34,
      31,
      66,
      32,
      67,
      32,
      68,
      35,
      36,
      69,
      37,
      37,
      70,
      72,
      73,
      74,
      75,
      76,
      77,
      78
    },
    order {
      single,
      single,
      single,
      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,
      single,
      single,
      double,
      single,
      single,
      single,
      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 10,
      above 2,
      top 15,
      bottom 11,
      below 40,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 2,
      top 27,
      bottom 22,
      below 56,
      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,
        75,
        76,
        77,
        78
      },
      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 {
            1,
            18,
            59,
            69,
            62,
            31,
            61,
            6,
            13,
            52,
            38,
            33,
            48,
            46,
            65,
            9,
            54,
            44,
            47,
            40,
            63,
            43,
            73,
            57,
            21,
            45,
            34,
            15,
            25,
            67,
            27,
            10,
            66,
            41,
            22,
            68,
            24,
            50,
            60,
            7,
            42,
            12,
            35,
            71,
            55,
            37,
            39,
            8,
            30,
            17,
            32,
            2,
            70,
            26,
            19,
            11,
            56,
            74,
            14,
            64,
            36,
            5,
            72,
            3,
            58,
            53,
            4,
            23,
            51,
            49,
            28,
            20,
            16,
            29
          }
        }
      }
    }
  },
  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 0.28",
        "11 0.37",
        "13 0.37",
        "14 0.06",
        "15 0.06",
        "18 0.3",
        "19 0.3",
        "2 -0.56",
        "20 0.1",
        "21 0.57",
        "22 -0.14",
        "23 0.57",
        "27 -0.14",
        "28 -0.15",
        "29 0.66",
        "3 -0.57",
        "30 -0.15",
        "31 -0.15",
        "32 0.18",
        "33 0.08",
        "34 -0.15",
        "35 0.08",
        "36 -0.15",
        "37 -0.15",
        "38 0.28",
        "39 0.28",
        "4 -0.65",
        "5 -0.57",
        "6 -0.36",
        "66 0.15",
        "67 0.15",
        "68 0.15",
        "69 0.15",
        "7 -0.36",
        "70 0.15",
        "71 0.5",
        "72 0.15",
        "8 -0.84",
        "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 { 112, 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 cation",
        "3 4 5 29 anion",
        "4 12 24 25 26 hydrophobe",
        "6 20 22 28 30 31 32 rings",
        "6 27 33 34 35 36 37 rings",
        "6 9 14 16 17 18 19 rings",
        "7 2 8 10 11 20 21 22 rings"
      }
    }
  },
  count {
    heavy-atom 39,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}