PC-Compounds ::= {
  {
    id {
      id cid 54632206
    },
    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 18,
        bottom 19,
        below 43,
        parity clockwise,
        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 {
              { 82588, 10, -4 },
              { -39358, 10, -4 },
              { -21506, 10, -4 },
              { -48435, 10, -4 },
              { -56777, 10, -4 },
              { -4531, 10, -4 },
              { 41249, 10, -4 },
              { -49143, 10, -4 },
              { -11676, 10, -4 },
              { 33249, 10, -4 },
              { 55865, 10, -4 },
              { -39167, 10, -4 },
              { -35863, 10, -4 },
              { -51974, 10, -4 },
              { -44827, 10, -4 },
              { -21038, 10, -4 },
              { -40112, 10, -4 },
              { -30819, 10, -4 },
              { -55248, 10, -4 },
              { -5074, 10, -3 },
              { -5268, 10, -4 },
              { -9935, 10, -4 },
              { 337, 10, -4 },
              { -55675, 10, -4 },
              { -8195, 10, -4 },
              { -42191, 10, -4 },
              { 141, 10, -2 },
              { -2643, 10, -4 },
              { 19496, 10, -4 },
              { 11166, 10, -4 },
              { -61405, 10, -4 },
              { 43298, 10, -4 },
              { 68453, 10, -4 },
              { 69332, 10, -4 },
              { 79985, 10, -4 },
              { 81742, 10, -4 },
              { 92395, 10, -4 },
              { 93274, 10, -4 },
              { -3083, 10, -3 },
              { -41892, 10, -4 },
              { -57445, 10, -4 },
              { -58966, 10, -4 },
              { -44232, 10, -4 },
              { -19481, 10, -4 },
              { -1815, 10, -3 },
              { -41626, 10, -4 },
              { -30956, 10, -4 },
              { -48474, 10, -4 },
              { -30282, 10, -4 },
              { -28443, 10, -4 },
              { -56015, 10, -4 },
              { -52656, 10, -4 },
              { -65152, 10, -4 },
              { -18245, 10, -4 },
              { -561, 10, -4 },
              { -9646, 10, -4 },
              { -65519, 10, -4 },
              { -48427, 10, -4 },
              { -50491, 10, -4 },
              { -33432, 10, -4 },
              { -4526, 10, -3 },
              { 19925, 10, -4 },
              { -8763, 10, -4 },
              { 15307, 10, -4 },
              { 36444, 10, -4 },
              { -6201, 10, -3 },
              { -71362, 10, -4 },
              { -54402, 10, -4 },
              { 56046, 10, -4 },
              { 60893, 10, -4 },
              { 7944, 10, -3 },
              { 101375, 10, -4 },
              { 102934, 10, -4 }
            },
            y {
              { 16328, 10, -4 },
              { 29, 10, -1 },
              { -2367, 10, -4 },
              { -28739, 10, -4 },
              { -32996, 10, -4 },
              { 10838, 10, -4 },
              { 3582, 10, -4 },
              { -541, 10, -3 },
              { 23828, 10, -4 },
              { -12126, 10, -4 },
              { -11094, 10, -4 },
              { 13787, 10, -4 },
              { 27818, 10, -4 },
              { 7104, 10, -4 },
              { -3864, 10, -4 },
              { 32018, 10, -4 },
              { 14947, 10, -4 },
              { -9685, 10, -4 },
              { -9465, 10, -4 },
              { -18282, 10, -4 },
              { 12911, 10, -4 },
              { 27342, 10, -4 },
              { 2515, 10, -4 },
              { -19279, 10, -4 },
              { -525, 10, -3 },
              { 42469, 10, -4 },
              { 195, 10, -4 },
              { -15178, 10, -4 },
              { -9761, 10, -4 },
              { -17383, 10, -4 },
              { -35306, 10, -4 },
              { -557, 10, -3 },
              { -7433, 10, -4 },
              { 2842, 10, -4 },
              { -14098, 10, -4 },
              { 6455, 10, -4 },
              { -10483, 10, -4 },
              { -21, 10, -3 },
              { 7035, 10, -4 },
              { 35031, 10, -4 },
              { 13809, 10, -4 },
              { 4929, 10, -4 },
              { 6892, 10, -4 },
              { 42455, 10, -4 },
              { 31406, 10, -4 },
              { 5153, 10, -4 },
              { 19099, 10, -4 },
              { 21373, 10, -4 },
              { -20339, 10, -4 },
              { -8292, 10, -4 },
              { -20362, 10, -4 },
              { -6884, 10, -4 },
              { -53, 10, -2 },
              { 233, 10, -2 },
              { 23333, 10, -4 },
              { 38226, 10, -4 },
              { -14585, 10, -4 },
              { -14635, 10, -4 },
              { 46392, 10, -4 },
              { 48921, 10, -4 },
              { 42621, 10, -4 },
              { 6454, 10, -4 },
              { -21405, 10, -4 },
              { -25179, 10, -4 },
              { -19551, 10, -4 },
              { -46104, 10, -4 },
              { -30982, 10, -4 },
              { -31063, 10, -4 },
              { -18664, 10, -4 },
              { 8474, 10, -4 },
              { -22122, 10, -4 },
              { -15669, 10, -4 },
              { 2606, 10, -4 }
            },
            z {
              { 22125, 10, -4 },
              { -8176, 10, -4 },
              { -10877, 10, -4 },
              { -2573, 10, -4 },
              { 2068, 10, -3 },
              { 17284, 10, -4 },
              { 4008, 10, -4 },
              { -1807, 10, -4 },
              { -84, 10, -3 },
              { -11425, 10, -4 },
              { -6849, 10, -4 },
              { 1146, 10, -3 },
              { 5561, 10, -4 },
              { 5751, 10, -4 },
              { -1597, 10, -3 },
              { 7034, 10, -4 },
              { 26772, 10, -4 },
              { -18789, 10, -4 },
              { -25677, 10, -4 },
              { 3564, 10, -4 },
              { 5187, 10, -4 },
              { -14956, 10, -4 },
              { -3715, 10, -4 },
              { 17771, 10, -4 },
              { -11788, 10, -4 },
              { -11653, 10, -4 },
              { -3409, 10, -4 },
              { -19858, 10, -4 },
              { -11512, 10, -4 },
              { -19723, 10, -4 },
              { 33976, 10, -4 },
              { -3901, 10, -4 },
              { -1524, 10, -4 },
              { 7868, 10, -4 },
              { -5671, 10, -4 },
              { 13114, 10, -4 },
              { -427, 10, -4 },
              { 8967, 10, -4 },
              { 9495, 10, -4 },
              { 11263, 10, -4 },
              { -971, 10, -4 },
              { 13855, 10, -4 },
              { -179, 10, -2 },
              { 413, 10, -3 },
              { 17578, 10, -4 },
              { 31384, 10, -4 },
              { 3108, 10, -3 },
              { 29736, 10, -4 },
              { -16359, 10, -4 },
              { -29407, 10, -4 },
              { -25095, 10, -4 },
              { -36, 10, -1 },
              { -23546, 10, -4 },
              { -20779, 10, -4 },
              { -18888, 10, -4 },
              { -15984, 10, -4 },
              { 18624, 10, -4 },
              { 24485, 10, -4 },
              { -5689, 10, -4 },
              { -10681, 10, -4 },
              { -22153, 10, -4 },
              { 3196, 10, -4 },
              { -26308, 10, -4 },
              { -26077, 10, -4 },
              { -17597, 10, -4 },
              { 35568, 10, -4 },
              { 35347, 10, -4 },
              { 41235, 10, -4 },
              { -13636, 10, -4 },
              { 11581, 10, -4 },
              { -12984, 10, -4 },
              { -3656, 10, -4 },
              { 13051, 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 "03419F0E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1346092, 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 {
                  "10 15 18201719523016252310",
                  "10050765 1 17844526600866007862",
                  "10369192 42 15554445219146970260",
                  "10577160 183 10087649157002715788",
                  "10674148 151 15140675891755967799",
                  "10930396 42 18335712616085461881",
                  "11007060 377 18411694383701196362",
                  "11273773 118 11600008743000626489",
                  "13165053 103 14273449258742038849",
                  "14856354 85 18343023336795445943",
                  "15519825 34 17967534610252043426",
                  "17686467 74 18059561550925533638",
                  "18608769 82 17775559836976375796",
                  "19315958 150 17345204303117425905",
                  "19611394 137 18340209686808439938",
                  "21236236 1 17917705781966825836",
                  "21927370 108 18335145310085454149",
                  "2747138 104 18411144658100032186",
                  "3383291 50 18334857260026231138",
                  "4403749 210 18343013368165288652",
                  "5104073 3 18129670681863788966",
                  "6009941 240 18260267434969249279",
                  "9953998 17 18201163169890251889"
                }
              },
              {
                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 },
                  { 245, 10, -1 },
                  { 377, 10, -2 },
                  { 249, 10, -2 },
                  { 6878, 10, -2 },
                  { 172, 10, -2 },
                  { 99, 10, -2 },
                  { -851, 10, -2 },
                  { 1151, 10, -2 },
                  { -928, 10, -2 },
                  { 111, 10, -2 },
                  { -417, 10, -2 },
                  { -137, 10, -2 },
                  { 416, 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 { 149964, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4079, 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,
              157,
              46,
              165,
              104,
              78,
              43,
              113,
              57,
              133,
              30,
              181,
              144,
              27,
              159,
              175,
              172,
              163,
              161,
              178,
              44,
              199,
              79,
              114,
              93,
              139,
              205,
              136,
              122,
              140,
              204,
              196,
              193,
              155,
              110,
              82,
              64,
              69,
              162,
              117,
              158,
              152,
              108,
              166,
              75,
              121,
              91,
              45,
              186,
              96,
              73,
              81,
              56,
              101,
              142,
              87,
              29,
              187,
              134,
              26,
              191,
              48,
              141,
              150,
              182,
              129,
              77,
              171,
              188,
              180,
              153,
              12,
              53,
              98,
              66,
              14,
              185,
              97,
              146,
              192,
              33,
              63,
              85,
              198,
              201,
              148,
              109,
              25,
              128,
              177,
              184,
              47,
              41,
              119,
              23,
              67,
              170,
              86,
              28,
              83,
              138,
              54,
              147,
              40,
              176,
              145,
              173,
              11,
              88,
              42,
              200,
              130,
              126,
              132,
              74,
              55,
              9,
              39,
              124,
              183,
              90,
              127,
              70,
              111,
              125,
              71,
              194,
              34,
              123,
              174,
              154,
              197,
              103,
              131,
              118,
              31,
              18,
              72,
              160,
              135,
              52,
              116,
              151,
              65,
              167,
              92,
              115,
              80,
              58,
              38,
              60,
              35,
              7,
              149,
              61,
              189,
              137,
              190,
              22,
              62,
              20,
              179,
              68,
              164,
              202,
              89,
              21,
              17,
              95,
              99,
              195,
              120,
              10,
              112,
              94,
              51,
              76,
              13,
              59,
              168,
              16,
              49,
              50,
              156,
              36,
              24,
              32,
              37,
              100,
              106,
              3,
              203,
              169,
              102,
              5,
              143,
              107,
              2,
              4,
              6,
              19,
              8,
              84,
              105,
              15
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        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 "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 98, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        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
    }
  }
}