PC-Compound ::= {
  id {
    id cid 4109454
  },
  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
    },
    element {
      f,
      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,
      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,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      11,
      11,
      11,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      23,
      23,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      33,
      34,
      35
    },
    aid2 {
      22,
      10,
      7,
      12,
      14,
      10,
      11,
      41,
      12,
      13,
      7,
      8,
      9,
      36,
      13,
      10,
      37,
      38,
      15,
      16,
      17,
      18,
      39,
      19,
      40,
      21,
      42,
      22,
      43,
      23,
      44,
      25,
      27,
      26,
      28,
      20,
      45,
      21,
      29,
      46,
      24,
      24,
      47,
      48,
      30,
      49,
      31,
      50,
      32,
      51,
      33,
      52,
      53,
      54,
      55,
      34,
      56,
      35,
      57,
      34,
      58,
      35,
      59,
      60,
      61
    },
    order {
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 8,
      bottom 9,
      below 36,
      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
      },
      conformers {
        {
          x {
            { 4081, 10, -4 },
            { -9655, 10, -4 },
            { 4141, 10, -3 },
            { -16234, 10, -4 },
            { 44704, 10, -4 },
            { 16372, 10, -4 },
            { 28976, 10, -4 },
            { 5544, 10, -4 },
            { 11362, 10, -4 },
            { -7449, 10, -4 },
            { -2915, 10, -3 },
            { 50676, 10, -4 },
            { 31275, 10, -4 },
            { 44925, 10, -4 },
            { 10042, 10, -4 },
            { 8529, 10, -4 },
            { -39705, 10, -4 },
            { -33515, 10, -4 },
            { 64469, 10, -4 },
            { 68068, 10, -4 },
            { 57923, 10, -4 },
            { 5529, 10, -4 },
            { 4018, 10, -4 },
            { 2517, 10, -4 },
            { -50133, 10, -4 },
            { -40795, 10, -4 },
            { -38608, 10, -4 },
            { -30097, 10, -4 },
            { 82368, 10, -4 },
            { -59834, 10, -4 },
            { -44809, 10, -4 },
            { -48307, 10, -4 },
            { -3411, 10, -3 },
            { -5892, 10, -3 },
            { -41466, 10, -4 },
            { 18237, 10, -4 },
            { 9632, 10, -4 },
            { 3049, 10, -4 },
            { -27958, 10, -4 },
            { 23989, 10, -4 },
            { -13831, 10, -4 },
            { 3714, 10, -3 },
            { 1233, 10, -3 },
            { 9553, 10, -4 },
            { 71897, 10, -4 },
            { 61031, 10, -4 },
            { 1636, 10, -4 },
            { -1017, 10, -4 },
            { -50938, 10, -4 },
            { -43401, 10, -4 },
            { -30546, 10, -4 },
            { -2436, 10, -3 },
            { 84316, 10, -4 },
            { 89278, 10, -4 },
            { 84741, 10, -4 },
            { -68101, 10, -4 },
            { -50487, 10, -4 },
            { -47618, 10, -4 },
            { -31489, 10, -4 },
            { -66478, 10, -4 },
            { -44573, 10, -4 }
          },
          y {
            { 38721, 10, -4 },
            { -20293, 10, -4 },
            { -7046, 10, -4 },
            { -7527, 10, -4 },
            { -18246, 10, -4 },
            { -6626, 10, -4 },
            { -10249, 10, -4 },
            { -17816, 10, -4 },
            { 7547, 10, -4 },
            { -15602, 10, -4 },
            { -3803, 10, -4 },
            { -12136, 10, -4 },
            { -17109, 10, -4 },
            { -12, 10, -3 },
            { 16681, 10, -4 },
            { 10182, 10, -4 },
            { -14402, 10, -4 },
            { 9966, 10, -4 },
            { -10006, 10, -4 },
            { -3295, 10, -4 },
            { 1858, 10, -4 },
            { 29464, 10, -4 },
            { 22965, 10, -4 },
            { 32606, 10, -4 },
            { -15817, 10, -4 },
            { 1109, 10, -3 },
            { -22357, 10, -4 },
            { 21013, 10, -4 },
            { -736, 10, -4 },
            { -25553, 10, -4 },
            { 23742, 10, -4 },
            { -32095, 10, -4 },
            { 33664, 10, -4 },
            { -33691, 10, -4 },
            { 35028, 10, -4 },
            { -6621, 10, -4 },
            { -2744, 10, -3 },
            { -19169, 10, -4 },
            { -3351, 10, -4 },
            { -21307, 10, -4 },
            { -4543, 10, -4 },
            { 3562, 10, -4 },
            { 14324, 10, -4 },
            { 2749, 10, -4 },
            { -13878, 10, -4 },
            { 7223, 10, -4 },
            { 25403, 10, -4 },
            { 42552, 10, -4 },
            { -9519, 10, -4 },
            { 2621, 10, -4 },
            { -21263, 10, -4 },
            { 20055, 10, -4 },
            { 10024, 10, -4 },
            { -4923, 10, -4 },
            { -5268, 10, -4 },
            { -26794, 10, -4 },
            { 24815, 10, -4 },
            { -38411, 10, -4 },
            { 42454, 10, -4 },
            { -41266, 10, -4 },
            { 44881, 10, -4 }
          },
          z {
            { -14833, 10, -4 },
            { -19138, 10, -4 },
            { -158, 10, -4 },
            { -926, 10, -4 },
            { 18908, 10, -4 },
            { -2086, 10, -4 },
            { 4655, 10, -4 },
            { -381, 10, -4 },
            { 1554, 10, -4 },
            { -8006, 10, -4 },
            { -618, 10, -3 },
            { 8878, 10, -4 },
            { 16347, 10, -4 },
            { -11689, 10, -4 },
            { -8544, 10, -4 },
            { 14676, 10, -4 },
            { -3591, 10, -4 },
            { -1509, 10, -4 },
            { 5939, 10, -4 },
            { -5224, 10, -4 },
            { -14413, 10, -4 },
            { -5261, 10, -4 },
            { 1796, 10, -3 },
            { 7992, 10, -4 },
            { -12545, 10, -4 },
            { 10183, 10, -4 },
            { 7655, 10, -4 },
            { -9073, 10, -4 },
            { -8873, 10, -4 },
            { -10164, 10, -4 },
            { 14473, 10, -4 },
            { 10037, 10, -4 },
            { -4782, 10, -4 },
            { 1127, 10, -4 },
            { 699, 10, -3 },
            { -12923, 10, -4 },
            { -3744, 10, -4 },
            { 10229, 10, -4 },
            { -17106, 10, -4 },
            { 23132, 10, -4 },
            { 8481, 10, -4 },
            { -18238, 10, -4 },
            { -18882, 10, -4 },
            { 22506, 10, -4 },
            { 12832, 10, -4 },
            { -23307, 10, -4 },
            { 28273, 10, -4 },
            { 10542, 10, -4 },
            { -21356, 10, -4 },
            { 1642, 10, -3 },
            { 14843, 10, -4 },
            { -18243, 10, -4 },
            { -9502, 10, -4 },
            { -1477, 10, -4 },
            { -18558, 10, -4 },
            { -17097, 10, -4 },
            { 2367, 10, -3 },
            { 18845, 10, -4 },
            { -10598, 10, -4 },
            { 2986, 10, -4 },
            { 10341, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "003EB48E00000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 921404, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 40713, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10076449 9 17775012323504830774",
                "10290309 65 18050010991669869511",
                "11101153 10 18337393867235955565",
                "12107698 1 18411135883444929763",
                "12236239 1 18334012762429268530",
                "13690498 29 18413386557612810087",
                "14004853 49 17406858192836494649",
                "14068700 675 18341600569197002455",
                "14840074 17 18265625286053651160",
                "14856354 85 18343021043124562845",
                "14955137 171 18130510854702347402",
                "1577012 14 18260832562740179798",
                "15876981 60 18260835890617168037",
                "20775530 9 18339354275504795817",
                "21033648 29 17274525573253144923",
                "23559900 14 17896873451784550511",
                "249057 25 17894638071524947310",
                "350125 39 18342176691814951249",
                "497634 4 18040427789745066759",
                "70251023 43 18263359347602877083"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 6922, 10, -1 },
                { 1652, 10, -2 },
                { 451, 10, -2 },
                { 157, 10, -2 },
                { 1998, 10, -2 },
                { 266, 10, -2 },
                { 2, 10, -1 },
                { -1013, 10, -2 },
                { -183, 10, -2 },
                { -808, 10, -2 },
                { 32, 10, -2 },
                { 48, 10, -2 },
                { 4, 10, -2 },
                { -157, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1528071, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3734, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            2,
            137,
            110,
            118,
            305,
            179,
            34,
            84,
            194,
            246,
            240,
            258,
            78,
            319,
            261,
            315,
            50,
            113,
            77,
            39,
            225,
            122,
            70,
            280,
            284,
            286,
            312,
            199,
            44,
            218,
            139,
            153,
            158,
            125,
            152,
            324,
            268,
            295,
            151,
            69,
            198,
            253,
            142,
            211,
            289,
            304,
            23,
            302,
            209,
            95,
            126,
            277,
            101,
            247,
            297,
            149,
            260,
            24,
            314,
            245,
            190,
            227,
            232,
            298,
            75,
            160,
            281,
            251,
            316,
            167,
            223,
            293,
            300,
            155,
            186,
            32,
            189,
            133,
            48,
            217,
            242,
            102,
            306,
            183,
            119,
            127,
            278,
            140,
            311,
            98,
            115,
            93,
            130,
            220,
            176,
            267,
            276,
            303,
            308,
            42,
            196,
            279,
            79,
            197,
            134,
            40,
            256,
            28,
            264,
            147,
            299,
            138,
            165,
            145,
            252,
            80,
            200,
            56,
            154,
            99,
            226,
            259,
            254,
            195,
            282,
            323,
            263,
            243,
            148,
            238,
            83,
            230,
            57,
            85,
            288,
            236,
            241,
            164,
            55,
            103,
            109,
            182,
            231,
            156,
            184,
            81,
            272,
            309,
            283,
            146,
            116,
            320,
            68,
            100,
            185,
            135,
            294,
            205,
            255,
            177,
            307,
            1,
            54,
            262,
            157,
            204,
            72,
            214,
            128,
            21,
            36,
            290,
            274,
            275,
            15,
            249,
            46,
            203,
            313,
            150,
            29,
            212,
            67,
            106,
            301,
            73,
            59,
            291,
            141,
            257,
            9,
            233,
            178,
            168,
            121,
            180,
            244,
            181,
            64,
            60,
            173,
            17,
            107,
            4,
            273,
            193,
            76,
            112,
            129,
            26,
            96,
            47,
            221,
            91,
            216,
            88,
            171,
            108,
            207,
            123,
            285,
            136,
            144,
            270,
            8,
            174,
            117,
            90,
            210,
            132,
            87,
            143,
            215,
            250,
            124,
            97,
            237,
            61,
            287,
            239,
            10,
            310,
            322,
            94,
            206,
            222,
            33,
            58,
            16,
            71,
            292,
            235,
            208,
            120,
            166,
            248,
            187,
            20,
            3,
            192,
            52,
            74,
            25,
            188,
            296,
            114,
            82,
            201,
            105,
            271,
            169,
            228,
            89,
            213,
            202,
            31,
            12,
            265,
            269,
            86,
            27,
            219,
            51,
            266,
            19,
            317,
            172,
            162,
            229,
            53,
            62,
            161,
            175,
            111,
            37,
            92,
            191,
            41,
            170,
            63,
            104,
            163,
            234,
            18,
            5,
            131,
            38,
            14,
            30,
            159,
            7,
            45,
            22,
            11,
            13,
            6,
            35,
            49,
            318,
            66,
            65,
            321,
            43,
            224
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "54",
        "1 -0.19",
        "10 0.57",
        "11 0.59",
        "12 0.14",
        "13 0.08",
        "14 -0.18",
        "15 -0.15",
        "16 -0.15",
        "17 -0.14",
        "18 -0.14",
        "19 -0.11",
        "2 -0.57",
        "20 -0.14",
        "21 -0.15",
        "22 0.19",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 0.14",
        "3 0.33",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 -0.15",
        "34 -0.15",
        "35 -0.15",
        "4 -0.73",
        "40 0.15",
        "41 0.37",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.57",
        "50 0.15",
        "51 0.15",
        "52 0.15",
        "56 0.15",
        "57 0.15",
        "58 0.15",
        "59 0.15",
        "6 0.32",
        "60 0.15",
        "61 0.15",
        "7 -0.33",
        "8 0.06",
        "9 -0.14"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 8, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "8",
        "1 2 acceptor",
        "1 4 donor",
        "3 3 5 12 cation",
        "5 3 5 7 12 13 rings",
        "6 17 25 27 30 32 34 rings",
        "6 18 26 28 31 33 35 rings",
        "6 3 12 14 19 20 21 rings",
        "6 9 15 16 22 23 24 rings"
      }
    }
  },
  count {
    heavy-atom 35,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}