PC-Compound ::= {
  id {
    id cid 53382716
  },
  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
    },
    element {
      f,
      o,
      o,
      o,
      o,
      o,
      o,
      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,
      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,
      3,
      4,
      5,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      30,
      31,
      31,
      31,
      33,
      33,
      34,
      34,
      35,
      35,
      36,
      37,
      37,
      38
    },
    aid2 {
      36,
      13,
      26,
      18,
      25,
      20,
      24,
      31,
      21,
      32,
      14,
      15,
      20,
      16,
      21,
      22,
      29,
      32,
      65,
      32,
      33,
      69,
      13,
      14,
      17,
      39,
      16,
      40,
      41,
      42,
      18,
      19,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      24,
      23,
      54,
      55,
      56,
      25,
      27,
      57,
      58,
      28,
      59,
      60,
      61,
      29,
      62,
      30,
      63,
      30,
      64,
      66,
      67,
      68,
      34,
      35,
      36,
      70,
      37,
      71,
      38,
      38,
      72,
      73
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 12,
      above 13,
      top 17,
      bottom 14,
      below 39,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 12,
      bottom 16,
      below 40,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 8,
      top 19,
      bottom 18,
      below 43,
      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
      },
      conformers {
        {
          x {
            { -84607, 10, -4 },
            { 39303, 10, -4 },
            { 19936, 10, -4 },
            { 5528, 10, -3 },
            { 72852, 10, -4 },
            { 2037, 10, -4 },
            { -43094, 10, -4 },
            { 48528, 10, -4 },
            { 11152, 10, -4 },
            { -35082, 10, -4 },
            { -57808, 10, -4 },
            { 36829, 10, -4 },
            { 34979, 10, -4 },
            { 49819, 10, -4 },
            { 39693, 10, -4 },
            { 20571, 10, -4 },
            { 36681, 10, -4 },
            { 28144, 10, -4 },
            { 47833, 10, -4 },
            { 56268, 10, -4 },
            { 3693, 10, -4 },
            { 10686, 10, -4 },
            { -1959, 10, -4 },
            { 66762, 10, -4 },
            { 6545, 10, -4 },
            { 43576, 10, -4 },
            { -15815, 10, -4 },
            { 957, 10, -4 },
            { -21261, 10, -4 },
            { -12907, 10, -4 },
            { 83058, 10, -4 },
            { -45169, 10, -4 },
            { -7045, 10, -3 },
            { -71315, 10, -4 },
            { -82048, 10, -4 },
            { -83778, 10, -4 },
            { -94511, 10, -4 },
            { -95377, 10, -4 },
            { 28336, 10, -4 },
            { 41405, 10, -4 },
            { 58037, 10, -4 },
            { 52726, 10, -4 },
            { 35094, 10, -4 },
            { 20313, 10, -4 },
            { 1683, 10, -3 },
            { 37473, 10, -4 },
            { 27402, 10, -4 },
            { 45061, 10, -4 },
            { 22477, 10, -4 },
            { 31737, 10, -4 },
            { 56025, 10, -4 },
            { 41501, 10, -4 },
            { 52188, 10, -4 },
            { 11791, 10, -4 },
            { 1117, 10, -4 },
            { 18712, 10, -4 },
            { 742, 10, -2 },
            { 62403, 10, -4 },
            { 52062, 10, -4 },
            { 35496, 10, -4 },
            { 46879, 10, -4 },
            { -21643, 10, -4 },
            { 7139, 10, -4 },
            { -17076, 10, -4 },
            { -38307, 10, -4 },
            { 90946, 10, -4 },
            { 78822, 10, -4 },
            { 87383, 10, -4 },
            { -58002, 10, -4 },
            { -62825, 10, -4 },
            { -81515, 10, -4 },
            { -103543, 10, -4 },
            { -105078, 10, -4 }
          },
          y {
            { -26841, 10, -4 },
            { -16333, 10, -4 },
            { 10143, 10, -4 },
            { 21135, 10, -4 },
            { 6734, 10, -4 },
            { -16317, 10, -4 },
            { -5082, 10, -4 },
            { 588, 10, -3 },
            { -18135, 10, -4 },
            { 16591, 10, -4 },
            { 12512, 10, -4 },
            { -1594, 10, -3 },
            { -23945, 10, -4 },
            { -745, 10, -3 },
            { 15653, 10, -4 },
            { -28905, 10, -4 },
            { -25456, 10, -4 },
            { 21112, 10, -4 },
            { 2709, 10, -3 },
            { 10077, 10, -4 },
            { -11981, 10, -4 },
            { -13802, 10, -4 },
            { 1322, 10, -4 },
            { 494, 10, -4 },
            { 1245, 10, -3 },
            { -24712, 10, -4 },
            { 2621, 10, -4 },
            { 24872, 10, -4 },
            { 15124, 10, -4 },
            { 26181, 10, -4 },
            { -138, 10, -3 },
            { 6739, 10, -4 },
            { 6175, 10, -4 },
            { -7478, 10, -4 },
            { 13578, 10, -4 },
            { -13729, 10, -4 },
            { 7328, 10, -4 },
            { -6324, 10, -4 },
            { -9231, 10, -4 },
            { -32823, 10, -4 },
            { -13232, 10, -4 },
            { -54, 10, -2 },
            { 10288, 10, -4 },
            { -36198, 10, -4 },
            { -34153, 10, -4 },
            { -19833, 10, -4 },
            { -31224, 10, -4 },
            { -32497, 10, -4 },
            { 28224, 10, -4 },
            { 26289, 10, -4 },
            { 23168, 10, -4 },
            { 33291, 10, -4 },
            { 33623, 10, -4 },
            { -22469, 10, -4 },
            { -9047, 10, -4 },
            { -6636, 10, -4 },
            { -1118, 10, -4 },
            { -8967, 10, -4 },
            { -30901, 10, -4 },
            { -31033, 10, -4 },
            { -1829, 10, -3 },
            { -6378, 10, -4 },
            { 33674, 10, -4 },
            { 35954, 10, -4 },
            { 26001, 10, -4 },
            { -3379, 10, -4 },
            { -10779, 10, -4 },
            { 4057, 10, -4 },
            { 22471, 10, -4 },
            { -13892, 10, -4 },
            { 24223, 10, -4 },
            { 13091, 10, -4 },
            { -11193, 10, -4 }
          },
          z {
            { 2888, 10, -4 },
            { -986, 10, -3 },
            { 278, 10, -3 },
            { -7808, 10, -4 },
            { -18565, 10, -4 },
            { 16848, 10, -4 },
            { 1243, 10, -4 },
            { 8499, 10, -4 },
            { -4659, 10, -4 },
            { -264, 10, -3 },
            { -3327, 10, -4 },
            { 14511, 10, -4 },
            { 1348, 10, -4 },
            { 14881, 10, -4 },
            { 15436, 10, -4 },
            { -1239, 10, -4 },
            { 26562, 10, -4 },
            { 6801, 10, -4 },
            { 21574, 10, -4 },
            { -2422, 10, -4 },
            { 5469, 10, -4 },
            { -18649, 10, -4 },
            { 2469, 10, -4 },
            { -7529, 10, -4 },
            { 1189, 10, -4 },
            { -2051, 10, -3 },
            { 1411, 10, -4 },
            { -1843, 10, -4 },
            { -1418, 10, -4 },
            { -3113, 10, -4 },
            { -24357, 10, -4 },
            { -1305, 10, -4 },
            { -2879, 10, -4 },
            { -155, 10, -4 },
            { -5169, 10, -4 },
            { 282, 10, -4 },
            { -4735, 10, -4 },
            { -2007, 10, -4 },
            { 15796, 10, -4 },
            { 2226, 10, -4 },
            { 10601, 10, -4 },
            { 25264, 10, -4 },
            { 23834, 10, -4 },
            { -9403, 10, -4 },
            { 761, 10, -3 },
            { 35931, 10, -4 },
            { 27046, 10, -4 },
            { 26148, 10, -4 },
            { 12945, 10, -4 },
            { -2142, 10, -4 },
            { 27697, 10, -4 },
            { 2801, 10, -3 },
            { 13955, 10, -4 },
            { -25223, 10, -4 },
            { -20948, 10, -4 },
            { -20527, 10, -4 },
            { 349, 10, -4 },
            { -10607, 10, -4 },
            { -17424, 10, -4 },
            { -24264, 10, -4 },
            { -28726, 10, -4 },
            { 2744, 10, -4 },
            { -3337, 10, -4 },
            { -5435, 10, -4 },
            { -4756, 10, -4 },
            { -17042, 10, -4 },
            { -28025, 10, -4 },
            { -32797, 10, -4 },
            { -5372, 10, -4 },
            { 1721, 10, -4 },
            { -7305, 10, -4 },
            { -6519, 10, -4 },
            { -1669, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.09.13"
              },
              value sval "032E8E3C00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1335301, 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 { 50817, 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 {
                "10050765 1 18194680372335137857",
                "11719270 70 18411415125054106947",
                "11963148 33 18261945336831827595",
                "12522641 24 17703502272850706625",
                "13617811 41 18187650206503457084",
                "13782708 43 17822005394646462635",
                "13811026 1 18411980252039210187",
                "150020 25 18342179964516721135",
                "15721738 202 17917427605946939889",
                "18365409 1 14851898001220283665",
                "20465049 17 18343025480827527372",
                "20771845 171 17312824849552068002",
                "21057603 40 17060348392070032462",
                "21197605 99 18411694413312358459",
                "21781051 124 18413392046808094682",
                "22149856 69 18059579027864567745",
                "22899556 105 17557727776564845022",
                "27425 322 16733844124373254980",
                "4066623 53 13912321279117900631",
                "4073 2 18040998501242182859",
                "4093350 32 18060694000815699723",
                "437795 163 18187645860281019611",
                "44426699 60 18261108578813126480",
                "59755656 215 18411419501130169204",
                "6523845 18 16630524003677617134"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 71961, 10, -2 },
                { 2676, 10, -2 },
                { 317, 10, -2 },
                { 176, 10, -2 },
                { 6116, 10, -2 },
                { 43, 10, -2 },
                { 14, 10, -2 },
                { 226, 10, -2 },
                { -748, 10, -2 },
                { -246, 10, -2 },
                { 58, 10, -2 },
                { -5, 10, 0 },
                { 65, 10, -2 },
                { 115, 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 { 1501338, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4075, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.09.13"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            120,
            50,
            128,
            139,
            72,
            141,
            42,
            153,
            98,
            86,
            31,
            140,
            17,
            91,
            122,
            54,
            116,
            32,
            46,
            113,
            100,
            151,
            93,
            107,
            126,
            16,
            110,
            64,
            40,
            55,
            134,
            15,
            65,
            127,
            60,
            69,
            82,
            87,
            57,
            111,
            135,
            47,
            117,
            112,
            26,
            119,
            97,
            125,
            84,
            67,
            83,
            79,
            146,
            88,
            78,
            66,
            114,
            145,
            68,
            81,
            154,
            101,
            45,
            103,
            39,
            85,
            155,
            52,
            94,
            147,
            115,
            89,
            136,
            121,
            150,
            35,
            137,
            21,
            144,
            43,
            142,
            118,
            44,
            49,
            34,
            48,
            22,
            53,
            152,
            58,
            149,
            156,
            23,
            71,
            138,
            56,
            148,
            62,
            51,
            99,
            80,
            30,
            124,
            133,
            106,
            33,
            102,
            37,
            90,
            129,
            75,
            131,
            25,
            105,
            27,
            63,
            104,
            130,
            123,
            5,
            10,
            108,
            77,
            143,
            36,
            4,
            13,
            70,
            41,
            92,
            18,
            28,
            9,
            19,
            132,
            20,
            7,
            96,
            74,
            6,
            24,
            61,
            11,
            73,
            76,
            59,
            2,
            109,
            8,
            29,
            95,
            14,
            12,
            38,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "44",
        "1 -0.19",
        "10 -0.55",
        "11 -0.55",
        "13 0.28",
        "14 0.3",
        "15 0.3",
        "16 0.3",
        "18 0.28",
        "2 -0.56",
        "20 0.57",
        "21 0.54",
        "22 0.3",
        "23 0.09",
        "24 0.34",
        "25 0.08",
        "26 0.28",
        "27 -0.15",
        "28 -0.15",
        "29 0.12",
        "3 -0.36",
        "30 -0.15",
        "31 0.28",
        "32 0.69",
        "33 0.12",
        "34 -0.15",
        "35 -0.15",
        "36 0.19",
        "37 -0.15",
        "38 -0.15",
        "4 -0.57",
        "5 -0.56",
        "6 -0.57",
        "62 0.15",
        "63 0.15",
        "64 0.15",
        "65 0.37",
        "69 0.37",
        "7 -0.57",
        "70 0.15",
        "71 0.15",
        "72 0.15",
        "73 0.15",
        "8 -0.66",
        "9 -0.66"
      }
    },
    {
      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 { 98, 10, -1 }
    },
    {
      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 {
        "10",
        "1 10 donor",
        "1 11 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "6 23 25 27 28 29 30 rings",
        "6 33 34 35 36 37 38 rings"
      }
    }
  },
  count {
    heavy-atom 38,
    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 3
  }
}