PC-Compound ::= {
  id {
    id cid 70189566
  },
  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
    },
    element {
      cl,
      cl,
      o,
      o,
      n,
      n,
      n,
      n,
      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,
      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,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      24,
      24,
      24,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      30,
      30,
      31,
      32,
      32,
      33,
      33,
      34,
      34,
      35,
      35,
      36,
      36
    },
    aid2 {
      29,
      31,
      23,
      25,
      11,
      13,
      16,
      12,
      14,
      17,
      23,
      27,
      65,
      25,
      28,
      66,
      37,
      73,
      74,
      38,
      75,
      76,
      12,
      23,
      39,
      25,
      40,
      18,
      24,
      41,
      15,
      42,
      43,
      19,
      26,
      44,
      21,
      45,
      46,
      20,
      47,
      48,
      22,
      49,
      50,
      20,
      51,
      52,
      53,
      54,
      22,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      29,
      30,
      31,
      32,
      33,
      34,
      67,
      35,
      36,
      68,
      37,
      69,
      37,
      70,
      38,
      71,
      38,
      72
    },
    order {
      single,
      single,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 5,
      top 12,
      bottom 23,
      below 39,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 6,
      top 11,
      bottom 25,
      below 40,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 5,
      top 18,
      bottom 24,
      below 41,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 14,
      top 19,
      bottom 26,
      below 44,
      parity any,
      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
      },
      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,
            126,
            185,
            232,
            109,
            98,
            67,
            56,
            82,
            16,
            18,
            236,
            178,
            5,
            168,
            132,
            87,
            225,
            207,
            7,
            69,
            229,
            100,
            150,
            221,
            79,
            146,
            233,
            188,
            192,
            234,
            171,
            203,
            228,
            160,
            153,
            113,
            36,
            226,
            68,
            145,
            217,
            179,
            205,
            141,
            143,
            223,
            77,
            218,
            187,
            149,
            22,
            182,
            60,
            189,
            212,
            183,
            120,
            241,
            59,
            11,
            108,
            28,
            114,
            193,
            169,
            190,
            155,
            20,
            97,
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            131,
            83,
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            112,
            206,
            202,
            95,
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            157,
            110,
            186,
            49,
            224,
            196,
            235,
            48,
            134,
            51,
            161,
            90,
            152,
            47,
            148,
            38,
            111,
            70,
            210,
            54,
            139,
            17,
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            105,
            117,
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            33,
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            39,
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            239,
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            177,
            240,
            8,
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            230,
            35,
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            86,
            144,
            180,
            46,
            119,
            45,
            58,
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            73,
            123,
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            220,
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            238,
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            14,
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            2,
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            99,
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            34,
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            15,
            122,
            62,
            32,
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            26,
            104,
            81,
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            129,
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            52,
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            42,
            107,
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            29,
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            216,
            176,
            214,
            37,
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            53,
            219,
            191,
            130,
            4,
            128,
            71,
            137,
            43,
            21,
            172,
            124,
            213,
            227,
            103,
            211,
            167,
            9,
            151,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "42",
        "1 -0.18",
        "10 -0.9",
        "11 0.33",
        "12 0.33",
        "13 0.27",
        "14 0.27",
        "16 0.27",
        "17 0.27",
        "2 -0.18",
        "23 0.57",
        "25 0.57",
        "27 0.12",
        "28 0.12",
        "29 0.18",
        "3 -0.57",
        "30 -0.15",
        "31 0.18",
        "32 -0.15",
        "33 -0.15",
        "34 -0.15",
        "35 -0.15",
        "36 -0.15",
        "37 0.1",
        "38 0.1",
        "4 -0.57",
        "5 -0.81",
        "6 -0.81",
        "65 0.37",
        "66 0.37",
        "67 0.15",
        "68 0.15",
        "69 0.15",
        "7 -0.55",
        "70 0.15",
        "71 0.15",
        "72 0.15",
        "73 0.4",
        "74 0.4",
        "75 0.4",
        "76 0.4",
        "8 -0.55",
        "9 -0.9"
      }
    },
    {
      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 { 114, 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 10 cation",
        "1 10 donor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 cation",
        "1 6 cation",
        "1 7 donor",
        "1 8 donor",
        "1 9 cation",
        "1 9 donor",
        "6 27 29 30 33 34 37 rings",
        "6 28 31 32 35 36 38 rings",
        "6 5 13 16 18 21 22 rings",
        "6 6 14 15 17 19 20 rings"
      }
    }
  },
  count {
    heavy-atom 38,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 9
  }
}