PC-Compound ::= {
  id {
    id cid 44201650
  },
  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,
      79,
      80,
      81,
      82
    },
    element {
      f,
      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,
      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,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      19,
      19,
      20,
      20,
      21,
      23,
      23,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      33,
      34,
      34,
      35,
      35,
      36,
      36,
      38,
      38,
      39,
      39,
      40,
      41,
      41,
      42,
      42,
      43
    },
    aid2 {
      37,
      16,
      18,
      17,
      18,
      22,
      32,
      81,
      17,
      19,
      61,
      22,
      25,
      26,
      11,
      13,
      18,
      44,
      12,
      14,
      17,
      45,
      15,
      46,
      47,
      20,
      48,
      49,
      23,
      50,
      51,
      22,
      52,
      53,
      21,
      54,
      55,
      19,
      24,
      56,
      57,
      58,
      21,
      59,
      60,
      27,
      28,
      29,
      30,
      31,
      62,
      63,
      32,
      64,
      65,
      33,
      66,
      34,
      67,
      35,
      68,
      36,
      69,
      38,
      39,
      70,
      71,
      37,
      72,
      37,
      73,
      40,
      74,
      40,
      75,
      41,
      76,
      42,
      77,
      78,
      43,
      79,
      43,
      80,
      82
    },
    order {
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 11,
      top 18,
      bottom 13,
      below 44,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 12,
      top 17,
      bottom 14,
      below 45,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 2,
      top 19,
      bottom 24,
      below 56,
      parity clockwise,
      type tetrahedral
    },
    planar {
      left 20,
      ltop 12,
      lbottom 59,
      right 21,
      rtop 60,
      rbottom 15,
      parity opposite,
      type planar
    }
  },
  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,
        79,
        80,
        81,
        82
      },
      conformers {
        {
          x {
            { 86419, 10, -4 },
            { 26454, 10, -4 },
            { -1415, 10, -3 },
            { 29522, 10, -4 },
            { -42835, 10, -4 },
            { -68125, 10, -4 },
            { -634, 10, -4 },
            { -5954, 10, -3 },
            { 37287, 10, -4 },
            { -21489, 10, -4 },
            { 28871, 10, -4 },
            { -17421, 10, -4 },
            { 5096, 10, -3 },
            { -35776, 10, -4 },
            { 16955, 10, -4 },
            { 19605, 10, -4 },
            { -11946, 10, -4 },
            { 30611, 10, -4 },
            { 10036, 10, -4 },
            { -588, 10, -3 },
            { 58, 10, -2 },
            { -46204, 10, -4 },
            { 60424, 10, -4 },
            { 29714, 10, -4 },
            { -70703, 10, -4 },
            { -63288, 10, -4 },
            { 61079, 10, -4 },
            { 68554, 10, -4 },
            { 26869, 10, -4 },
            { 41874, 10, -4 },
            { -74583, 10, -4 },
            { -64828, 10, -4 },
            { 69864, 10, -4 },
            { 77338, 10, -4 },
            { 36186, 10, -4 },
            { 51191, 10, -4 },
            { 77994, 10, -4 },
            { -84145, 10, -4 },
            { -68628, 10, -4 },
            { 48347, 10, -4 },
            { -87752, 10, -4 },
            { -72233, 10, -4 },
            { -81796, 10, -4 },
            { 38608, 10, -4 },
            { -20955, 10, -4 },
            { 3499, 10, -3 },
            { 25326, 10, -4 },
            { -15092, 10, -4 },
            { -25793, 10, -4 },
            { 50006, 10, -4 },
            { 55445, 10, -4 },
            { -37064, 10, -4 },
            { -37365, 10, -4 },
            { 13059, 10, -4 },
            { 20406, 10, -4 },
            { 13871, 10, -4 },
            { 5477, 10, -4 },
            { 15257, 10, -4 },
            { -7447, 10, -4 },
            { 7277, 10, -4 },
            { 471, 10, -4 },
            { -79233, 10, -4 },
            { -6776, 10, -3 },
            { -72659, 10, -4 },
            { -56036, 10, -4 },
            { 55016, 10, -4 },
            { 68119, 10, -4 },
            { 17421, 10, -4 },
            { 44291, 10, -4 },
            { -55667, 10, -4 },
            { -72859, 10, -4 },
            { 70416, 10, -4 },
            { 83663, 10, -4 },
            { 3397, 10, -3 },
            { 60646, 10, -4 },
            { -88959, 10, -4 },
            { -612, 10, -2 },
            { 55598, 10, -4 },
            { -95215, 10, -4 },
            { -67604, 10, -4 },
            { -69115, 10, -4 },
            { -84609, 10, -4 }
          },
          y {
            { 49939, 10, -4 },
            { -1042, 10, -3 },
            { -25587, 10, -4 },
            { -612, 10, -3 },
            { 9778, 10, -4 },
            { -38528, 10, -4 },
            { -15562, 10, -4 },
            { -3405, 10, -4 },
            { 9799, 10, -4 },
            { -4673, 10, -4 },
            { 1775, 10, -3 },
            { 7025, 10, -4 },
            { 6224, 10, -4 },
            { -9127, 10, -4 },
            { 2531, 10, -3 },
            { -22873, 10, -4 },
            { -16481, 10, -4 },
            { -3013, 10, -4 },
            { -25445, 10, -4 },
            { 15055, 10, -4 },
            { 16628, 10, -4 },
            { 13, 10, -4 },
            { 17891, 10, -4 },
            { -34049, 10, -4 },
            { 4369, 10, -4 },
            { -15026, 10, -4 },
            { 2685, 10, -3 },
            { 19756, 10, -4 },
            { -45076, 10, -4 },
            { -33328, 10, -4 },
            { 15555, 10, -4 },
            { -27458, 10, -4 },
            { 37672, 10, -4 },
            { 30578, 10, -4 },
            { -5538, 10, -3 },
            { -43631, 10, -4 },
            { 39536, 10, -4 },
            { 13404, 10, -4 },
            { 28095, 10, -4 },
            { -54658, 10, -4 },
            { 23794, 10, -4 },
            { 38485, 10, -4 },
            { 36335, 10, -4 },
            { 15983, 10, -4 },
            { -1598, 10, -4 },
            { 2543, 10, -3 },
            { 11251, 10, -4 },
            { 3234, 10, -4 },
            { 14001, 10, -4 },
            { 2642, 10, -4 },
            { -2165, 10, -4 },
            { -936, 10, -3 },
            { -19219, 10, -4 },
            { 32155, 10, -4 },
            { 317, 10, -2 },
            { -21884, 10, -4 },
            { -35383, 10, -4 },
            { -24722, 10, -4 },
            { 20067, 10, -4 },
            { 1178, 10, -3 },
            { -7651, 10, -4 },
            { -2216, 10, -4 },
            { 8567, 10, -4 },
            { -13018, 10, -4 },
            { -16911, 10, -4 },
            { 25427, 10, -4 },
            { 12858, 10, -4 },
            { -45753, 10, -4 },
            { -24933, 10, -4 },
            { -29853, 10, -4 },
            { -26151, 10, -4 },
            { 44619, 10, -4 },
            { 32038, 10, -4 },
            { -63968, 10, -4 },
            { -43087, 10, -4 },
            { 373, 10, -3 },
            { 29948, 10, -4 },
            { -62684, 10, -4 },
            { 22128, 10, -4 },
            { 48254, 10, -4 },
            { -46255, 10, -4 },
            { 44428, 10, -4 }
          },
          z {
            { -16, 10, -3 },
            { -2387, 10, -4 },
            { 4161, 10, -4 },
            { 20065, 10, -4 },
            { -15369, 10, -4 },
            { 16, 10, -2 },
            { -11761, 10, -4 },
            { -6146, 10, -4 },
            { 3619, 10, -4 },
            { -5658, 10, -4 },
            { -653, 10, -3 },
            { 3494, 10, -4 },
            { -2221, 10, -4 },
            { -2437, 10, -4 },
            { -486, 10, -4 },
            { 272, 10, -4 },
            { -3806, 10, -4 },
            { 8266, 10, -4 },
            { -11429, 10, -4 },
            { -1838, 10, -4 },
            { 4571, 10, -4 },
            { -8622, 10, -4 },
            { -1671, 10, -4 },
            { 1641, 10, -4 },
            { -11385, 10, -4 },
            { 1879, 10, -4 },
            { -12344, 10, -4 },
            { 9509, 10, -4 },
            { 9697, 10, -4 },
            { -5153, 10, -4 },
            { -2152, 10, -4 },
            { -669, 10, -3 },
            { -11835, 10, -4 },
            { 10017, 10, -4 },
            { 10959, 10, -4 },
            { -3891, 10, -4 },
            { -654, 10, -4 },
            { 7773, 10, -4 },
            { -3498, 10, -4 },
            { 4165, 10, -4 },
            { 16352, 10, -4 },
            { 508, 10, -3 },
            { 15006, 10, -4 },
            { 12606, 10, -4 },
            { -16191, 10, -4 },
            { -11313, 10, -4 },
            { -1463, 10, -3 },
            { 13532, 10, -4 },
            { 4729, 10, -4 },
            { -1256, 10, -3 },
            { 3279, 10, -4 },
            { 8438, 10, -4 },
            { -6356, 10, -4 },
            { -8137, 10, -4 },
            { 7734, 10, -4 },
            { 9583, 10, -4 },
            { -1068, 10, -3 },
            { -21036, 10, -4 },
            { -1136, 10, -3 },
            { 14181, 10, -4 },
            { -18032, 10, -4 },
            { -13422, 10, -4 },
            { -21088, 10, -4 },
            { 718, 10, -3 },
            { 9835, 10, -4 },
            { -21246, 10, -4 },
            { 17897, 10, -4 },
            { 15023, 10, -4 },
            { -1161, 10, -3 },
            { -12154, 10, -4 },
            { -1402, 10, -3 },
            { -20164, 10, -4 },
            { 18723, 10, -4 },
            { 17226, 10, -4 },
            { -9206, 10, -4 },
            { 8892, 10, -4 },
            { -11206, 10, -4 },
            { 5142, 10, -4 },
            { 24064, 10, -4 },
            { 4026, 10, -4 },
            { -422, 10, -3 },
            { 2168, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "02A276B200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 974512, 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 { 45673, 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 18338514115029120685",
                "10675989 125 18410011027752976486",
                "11135926 11 18336812178735477844",
                "12013929 29 18270684152185980501",
                "12133447 93 18341344378408518316",
                "12660671 118 18271808970130330510",
                "13008946 113 18411138000352175249",
                "14040222 383 18267582592828940592",
                "14394314 77 18412265056070022161",
                "15347591 1 18411419497532047327",
                "15439362 3 18409165515864192310",
                "15890870 6 18265894843070777628",
                "24771293 8 18334294314045627613",
                "4073 2 18335142012141687355",
                "4144715 1 18335707144160404979",
                "4169191 19 18410005538553183597",
                "5265222 85 18050004690974192148",
                "57527295 17 18201991179750614999",
                "58083652 198 18193827160202202749"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 83834, 10, -2 },
                { 2839, 10, -2 },
                { 792, 10, -2 },
                { 123, 10, -2 },
                { 3414, 10, -2 },
                { 568, 10, -2 },
                { 16, 10, -2 },
                { -3099, 10, -2 },
                { 385, 10, -2 },
                { -1527, 10, -2 },
                { 134, 10, -2 },
                { 44, 10, -2 },
                { -25, 10, -2 },
                { -344, 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 { 1765515, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4684, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 14, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            129,
            35,
            38,
            40,
            89,
            111,
            42,
            117,
            41,
            163,
            51,
            145,
            55,
            113,
            119,
            149,
            138,
            14,
            135,
            131,
            122,
            146,
            79,
            21,
            48,
            112,
            100,
            125,
            153,
            73,
            27,
            105,
            86,
            45,
            155,
            26,
            30,
            33,
            141,
            15,
            32,
            25,
            75,
            24,
            115,
            162,
            108,
            60,
            120,
            68,
            13,
            164,
            152,
            56,
            127,
            142,
            23,
            80,
            16,
            147,
            34,
            99,
            70,
            90,
            158,
            139,
            5,
            137,
            116,
            52,
            88,
            6,
            39,
            106,
            44,
            109,
            156,
            134,
            54,
            126,
            91,
            96,
            143,
            57,
            136,
            81,
            19,
            36,
            76,
            11,
            124,
            151,
            165,
            10,
            83,
            118,
            77,
            157,
            43,
            94,
            31,
            18,
            102,
            82,
            107,
            154,
            84,
            93,
            37,
            161,
            65,
            128,
            132,
            17,
            7,
            110,
            64,
            63,
            133,
            97,
            104,
            87,
            29,
            160,
            58,
            47,
            101,
            61,
            9,
            69,
            144,
            150,
            71,
            130,
            148,
            123,
            74,
            78,
            46,
            22,
            98,
            114,
            140,
            62,
            8,
            59,
            49,
            2,
            103,
            3,
            72,
            28,
            92,
            53,
            159,
            67,
            4,
            121,
            95,
            12,
            20,
            85,
            66,
            50
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "60",
        "1 -0.19",
        "10 0.06",
        "12 0.14",
        "13 0.14",
        "14 0.06",
        "15 0.14",
        "16 0.42",
        "17 0.57",
        "18 0.66",
        "19 0.3",
        "2 -0.43",
        "20 -0.29",
        "21 -0.29",
        "22 0.57",
        "23 -0.14",
        "24 -0.14",
        "25 0.44",
        "26 0.3",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.57",
        "30 -0.15",
        "31 -0.14",
        "32 0.28",
        "33 -0.15",
        "34 -0.15",
        "35 -0.15",
        "36 -0.15",
        "37 0.19",
        "38 -0.15",
        "39 -0.15",
        "4 -0.57",
        "40 -0.15",
        "41 -0.15",
        "42 -0.15",
        "43 -0.15",
        "5 -0.57",
        "59 0.15",
        "6 -0.68",
        "60 0.15",
        "61 0.37",
        "66 0.15",
        "67 0.15",
        "68 0.15",
        "69 0.15",
        "7 -0.73",
        "72 0.15",
        "73 0.15",
        "74 0.15",
        "75 0.15",
        "76 0.15",
        "77 0.15",
        "78 0.15",
        "79 0.15",
        "8 -0.66",
        "80 0.15",
        "81 0.4",
        "82 0.15",
        "9 0.06"
      }
    },
    {
      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 { 118, 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 {
        "9",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 6 donor",
        "1 7 donor",
        "6 23 27 28 33 34 37 rings",
        "6 24 29 30 35 36 40 rings",
        "6 31 38 39 41 42 43 rings"
      }
    }
  },
  count {
    heavy-atom 43,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}