PC-Compound ::= {
  id {
    id cid 70186291
  },
  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,
      cl,
      o,
      o,
      o,
      o,
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      28,
      29,
      29,
      30,
      30,
      31,
      32,
      32,
      33,
      33,
      34,
      34,
      34,
      35,
      37,
      37,
      38,
      38,
      39,
      39,
      40,
      40,
      41
    },
    aid2 {
      31,
      36,
      11,
      22,
      18,
      27,
      28,
      14,
      15,
      18,
      17,
      21,
      27,
      10,
      28,
      54,
      12,
      16,
      19,
      13,
      17,
      20,
      14,
      42,
      43,
      15,
      44,
      45,
      46,
      47,
      48,
      49,
      18,
      50,
      51,
      52,
      53,
      23,
      24,
      25,
      26,
      22,
      55,
      56,
      57,
      58,
      29,
      59,
      30,
      60,
      31,
      61,
      32,
      62,
      33,
      34,
      35,
      63,
      35,
      64,
      36,
      36,
      65,
      37,
      38,
      66,
      67,
      68,
      69,
      39,
      70,
      40,
      71,
      41,
      72,
      41,
      73,
      74
    },
    order {
      single,
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 9,
      top 12,
      bottom 16,
      below 19,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 3,
      top 13,
      bottom 17,
      below 20,
      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
      },
      conformers {
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 14, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            4,
            30,
            46,
            154,
            94,
            324,
            134,
            132,
            285,
            284,
            269,
            57,
            321,
            204,
            170,
            323,
            208,
            308,
            322,
            295,
            92,
            210,
            72,
            273,
            49,
            93,
            235,
            211,
            214,
            112,
            256,
            259,
            271,
            215,
            288,
            228,
            213,
            253,
            238,
            217,
            277,
            260,
            143,
            107,
            280,
            128,
            281,
            303,
            237,
            2,
            73,
            325,
            197,
            264,
            232,
            125,
            247,
            153,
            167,
            182,
            302,
            144,
            45,
            274,
            145,
            318,
            239,
            311,
            300,
            172,
            216,
            305,
            129,
            187,
            248,
            326,
            262,
            306,
            205,
            298,
            225,
            290,
            240,
            110,
            317,
            242,
            90,
            198,
            279,
            40,
            159,
            162,
            31,
            176,
            276,
            42,
            255,
            80,
            54,
            64,
            39,
            87,
            316,
            124,
            209,
            236,
            258,
            283,
            200,
            105,
            103,
            207,
            27,
            123,
            188,
            310,
            231,
            227,
            192,
            61,
            96,
            135,
            150,
            15,
            44,
            282,
            299,
            113,
            56,
            266,
            313,
            126,
            23,
            95,
            194,
            55,
            327,
            166,
            168,
            314,
            6,
            29,
            190,
            312,
            7,
            203,
            233,
            65,
            101,
            189,
            50,
            177,
            224,
            33,
            181,
            24,
            9,
            165,
            254,
            86,
            186,
            71,
            119,
            257,
            155,
            261,
            234,
            173,
            142,
            289,
            91,
            52,
            252,
            59,
            223,
            201,
            62,
            151,
            89,
            138,
            226,
            297,
            127,
            158,
            301,
            114,
            81,
            183,
            222,
            229,
            106,
            163,
            293,
            146,
            286,
            104,
            220,
            75,
            38,
            309,
            267,
            25,
            88,
            206,
            18,
            10,
            157,
            118,
            78,
            268,
            147,
            230,
            296,
            169,
            265,
            122,
            152,
            51,
            131,
            137,
            67,
            68,
            139,
            307,
            58,
            85,
            294,
            63,
            195,
            74,
            292,
            148,
            272,
            76,
            20,
            121,
            219,
            77,
            133,
            246,
            161,
            84,
            218,
            117,
            66,
            97,
            37,
            26,
            21,
            13,
            116,
            249,
            130,
            69,
            174,
            175,
            108,
            304,
            28,
            47,
            193,
            140,
            251,
            278,
            156,
            79,
            250,
            115,
            179,
            3,
            43,
            32,
            35,
            185,
            319,
            191,
            11,
            315,
            196,
            98,
            16,
            263,
            14,
            244,
            5,
            149,
            320,
            275,
            111,
            178,
            48,
            160,
            241,
            270,
            12,
            184,
            60,
            136,
            53,
            291,
            199,
            164,
            34,
            180,
            109,
            41,
            287,
            83,
            36,
            221,
            171,
            8,
            70,
            243,
            141,
            100,
            212,
            99,
            17,
            1,
            82,
            202,
            245,
            102,
            19,
            120,
            22
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "53",
        "1 -0.18",
        "10 0.44",
        "11 0.42",
        "14 0.3",
        "15 0.3",
        "16 0.06",
        "17 0.3",
        "18 0.57",
        "19 -0.14",
        "2 -0.18",
        "20 -0.14",
        "21 0.3",
        "22 0.28",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 0.54",
        "28 0.57",
        "29 -0.15",
        "3 -0.56",
        "30 -0.15",
        "31 0.18",
        "32 -0.15",
        "33 0.09",
        "34 0.06",
        "35 -0.15",
        "36 0.18",
        "37 -0.15",
        "38 -0.15",
        "39 -0.15",
        "4 -0.57",
        "40 -0.15",
        "41 -0.15",
        "5 -0.57",
        "54 0.37",
        "59 0.15",
        "6 -0.57",
        "60 0.15",
        "61 0.15",
        "62 0.15",
        "63 0.15",
        "64 0.15",
        "65 0.15",
        "69 0.15",
        "7 -0.66",
        "70 0.15",
        "71 0.15",
        "72 0.15",
        "73 0.15",
        "74 0.15",
        "8 -0.66",
        "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 { 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 {
        "10",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 9 donor",
        "6 19 23 24 29 30 35 rings",
        "6 20 25 26 31 32 36 rings",
        "6 3 8 11 17 21 22 rings",
        "6 33 37 38 39 40 41 rings",
        "6 7 10 12 14 16 18 rings"
      }
    }
  },
  count {
    heavy-atom 41,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}