PC-Compounds ::= {
  {
    id {
      id cid 55422011
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        21,
        24,
        23,
        24,
        12,
        20,
        16,
        29,
        17,
        30,
        13,
        20,
        10,
        13,
        34,
        22,
        24,
        11,
        31,
        32,
        14,
        15,
        13,
        18,
        33,
        16,
        35,
        19,
        36,
        17,
        19,
        37,
        38,
        39,
        40,
        23,
        22,
        25,
        26,
        41,
        42,
        27,
        43,
        28,
        44,
        28,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 13,
        bottom 18,
        below 33,
        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
        },
        conformers {
          {
            x {
              { -23608, 10, -4 },
              { -42418, 10, -4 },
              { -28571, 10, -4 },
              { 5752, 10, -3 },
              { 47109, 10, -4 },
              { -14466, 10, -4 },
              { -18818, 10, -4 },
              { 5116, 10, -4 },
              { -33679, 10, -4 },
              { 14315, 10, -4 },
              { 23046, 10, -4 },
              { -1609, 10, -3 },
              { -8648, 10, -4 },
              { 36385, 10, -4 },
              { 17823, 10, -4 },
              { 44502, 10, -4 },
              { 39279, 10, -4 },
              { -18736, 10, -4 },
              { 2594, 10, -3 },
              { -28611, 10, -4 },
              { -19405, 10, -4 },
              { -25774, 10, -4 },
              { -42597, 10, -4 },
              { -3327, 10, -3 },
              { -1107, 10, -3 },
              { -23713, 10, -4 },
              { -9199, 10, -4 },
              { -15428, 10, -4 },
              { 62066, 10, -4 },
              { 41001, 10, -4 },
              { 8903, 10, -4 },
              { 20335, 10, -4 },
              { -10064, 10, -4 },
              { 9032, 10, -4 },
              { 39897, 10, -4 },
              { 7443, 10, -4 },
              { -24863, 10, -4 },
              { -24281, 10, -4 },
              { -9404, 10, -4 },
              { 21203, 10, -4 },
              { -47964, 10, -4 },
              { -47878, 10, -4 },
              { -6165, 10, -4 },
              { -28525, 10, -4 },
              { -278, 10, -3 },
              { -1385, 10, -3 },
              { 72616, 10, -4 },
              { 61626, 10, -4 },
              { 56793, 10, -4 },
              { 37753, 10, -4 },
              { 32902, 10, -4 },
              { 48658, 10, -4 }
            },
            y {
              { 25285, 10, -4 },
              { 2151, 10, -4 },
              { -27223, 10, -4 },
              { -6714, 10, -4 },
              { 16312, 10, -4 },
              { -16, 10, -1 },
              { -1685, 10, -3 },
              { -24425, 10, -4 },
              { 92, 10, -2 },
              { -16566, 10, -4 },
              { -786, 10, -3 },
              { -32955, 10, -4 },
              { -23455, 10, -4 },
              { -11327, 10, -4 },
              { 3701, 10, -4 },
              { -3232, 10, -4 },
              { 8328, 10, -4 },
              { -46298, 10, -4 },
              { 11793, 10, -4 },
              { -19247, 10, -4 },
              { 27861, 10, -4 },
              { 18237, 10, -4 },
              { -14058, 10, -4 },
              { 11955, 10, -4 },
              { 37691, 10, -4 },
              { 18484, 10, -4 },
              { 3771, 10, -3 },
              { 2824, 10, -3 },
              { -18682, 10, -4 },
              { 27944, 10, -4 },
              { -10375, 10, -4 },
              { -23645, 10, -4 },
              { -34934, 10, -4 },
              { -31111, 10, -4 },
              { -2043, 10, -3 },
              { 6489, 10, -4 },
              { -44962, 10, -4 },
              { -52983, 10, -4 },
              { -51196, 10, -4 },
              { 20612, 10, -4 },
              { -2119, 10, -3 },
              { -13192, 10, -4 },
              { 45109, 10, -4 },
              { 11128, 10, -4 },
              { 45228, 10, -4 },
              { 28406, 10, -4 },
              { -19908, 10, -4 },
              { -17929, 10, -4 },
              { -27498, 10, -4 },
              { 34913, 10, -4 },
              { 25344, 10, -4 },
              { 33106, 10, -4 }
            },
            z {
              { 16823, 10, -4 },
              { 24054, 10, -4 },
              { 263, 10, -3 },
              { 3957, 10, -4 },
              { 15531, 10, -4 },
              { -18025, 10, -4 },
              { 20746, 10, -4 },
              { -8821, 10, -4 },
              { -643, 10, -4 },
              { -16712, 10, -4 },
              { -8147, 10, -4 },
              { -891, 10, -4 },
              { -10172, 10, -4 },
              { -5996, 10, -4 },
              { -2347, 10, -4 },
              { 1953, 10, -4 },
              { 7753, 10, -4 },
              { -7681, 10, -4 },
              { 5604, 10, -4 },
              { 13823, 10, -4 },
              { 301, 10, -4 },
              { -7592, 10, -4 },
              { 16034, 10, -4 },
              { 12184, 10, -4 },
              { -5274, 10, -4 },
              { -21556, 10, -4 },
              { -19119, 10, -4 },
              { -27174, 10, -4 },
              { -233, 10, -3 },
              { 21086, 10, -4 },
              { -2396, 10, -3 },
              { -22522, 10, -4 },
              { 8064, 10, -4 },
              { -2251, 10, -4 },
              { -10735, 10, -4 },
              { -3963, 10, -4 },
              { -16669, 10, -4 },
              { -101, 10, -3 },
              { -10634, 10, -4 },
              { 9779, 10, -4 },
              { 22354, 10, -4 },
              { 6486, 10, -4 },
              { 953, 10, -4 },
              { -27939, 10, -4 },
              { -23636, 10, -4 },
              { -37923, 10, -4 },
              { 337, 10, -4 },
              { -13249, 10, -4 },
              { 1472, 10, -4 },
              { 13284, 10, -4 },
              { 27988, 10, -4 },
              { 26971, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "034DAC3B00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 742918, 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 { 45749, 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 {
                  "10838868 49 16588567744248983741",
                  "11595378 159 18040988570876705432",
                  "12128747 34 17970636186330581906",
                  "12156800 1 11479344278709761581",
                  "12422481 6 18338528529013102449",
                  "12522641 24 16172848668287020541",
                  "13402501 40 18340774723688724705",
                  "13583140 156 18261944151346201842",
                  "14117953 113 18263090942153658293",
                  "14202776 33 17532395092515078854",
                  "14279260 333 16770440037178983806",
                  "14932701 244 14403462192068217554",
                  "15145343 53 17323756047784716124",
                  "15274700 34 18118151219705851201",
                  "17974551 9 16809550730224256763",
                  "21033648 29 18194663896803732140",
                  "21795232 40 15179185491391404945",
                  "238918 7 18197790911656092911",
                  "25019877 29 17417828270151069583",
                  "3187 122 18260554458732307433",
                  "35225 105 18043226012451137275",
                  "392239 28 18060149717080070001",
                  "445580 44 18115572889489616377",
                  "469060 322 17975965776676985320",
                  "474144 1 17615424979058199597",
                  "4742675 86 17987781025285723740",
                  "484985 159 15719658888456133075",
                  "9981440 41 17902209145084589213"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58578, 10, -2 },
                  { 1016, 10, -2 },
                  { 545, 10, -2 },
                  { 241, 10, -2 },
                  { 1563, 10, -2 },
                  { 119, 10, -2 },
                  { 13, 10, -2 },
                  { 82, 10, -2 },
                  { -552, 10, -2 },
                  { -383, 10, -2 },
                  { 181, 10, -2 },
                  { -182, 10, -2 },
                  { -149, 10, -2 },
                  { 277, 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 { 1215486, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3361, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              207,
              176,
              208,
              15,
              76,
              6,
              215,
              152,
              21,
              51,
              157,
              141,
              44,
              94,
              34,
              111,
              195,
              83,
              52,
              42,
              191,
              201,
              63,
              80,
              144,
              115,
              92,
              82,
              43,
              139,
              20,
              154,
              71,
              199,
              49,
              148,
              61,
              163,
              1,
              185,
              70,
              7,
              161,
              168,
              19,
              135,
              68,
              26,
              107,
              28,
              198,
              17,
              56,
              78,
              22,
              103,
              120,
              60,
              114,
              158,
              125,
              4,
              12,
              204,
              85,
              23,
              65,
              159,
              200,
              182,
              59,
              140,
              84,
              31,
              77,
              108,
              193,
              18,
              160,
              109,
              127,
              47,
              178,
              126,
              14,
              164,
              36,
              177,
              117,
              169,
              91,
              142,
              67,
              98,
              35,
              130,
              123,
              210,
              5,
              32,
              96,
              174,
              138,
              10,
              99,
              33,
              104,
              95,
              124,
              41,
              202,
              66,
              128,
              73,
              147,
              40,
              113,
              110,
              29,
              112,
              212,
              217,
              181,
              189,
              90,
              79,
              209,
              194,
              102,
              74,
              165,
              162,
              100,
              131,
              37,
              45,
              203,
              184,
              206,
              146,
              9,
              46,
              30,
              87,
              64,
              89,
              137,
              197,
              218,
              175,
              3,
              58,
              186,
              183,
              88,
              190,
              55,
              134,
              179,
              211,
              187,
              171,
              180,
              145,
              38,
              81,
              192,
              216,
              48,
              16,
              93,
              150,
              205,
              101,
              153,
              54,
              167,
              166,
              155,
              62,
              149,
              69,
              214,
              118,
              116,
              57,
              188,
              143,
              8,
              39,
              53,
              72,
              213,
              172,
              97,
              196,
              133,
              151,
              25,
              156,
              11,
              86,
              122,
              75,
              132,
              129,
              13,
              173,
              105,
              27,
              136,
              50,
              24,
              170,
              106,
              121,
              119
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.08",
          "10 0.44",
          "11 -0.14",
          "12 0.34",
          "13 0.57",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "17 0.08",
          "19 -0.15",
          "2 -0.29",
          "20 0.66",
          "21 0.04",
          "22 0.23",
          "23 0.29",
          "24 0.43",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.43",
          "30 0.28",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "4 -0.36",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.36",
          "6 -0.57",
          "7 -0.57",
          "8 -0.73",
          "9 -0.57"
        }
      },
      {
        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 { 11, 10, 0 }
      },
      {
        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 {
          "9",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "5 1 9 21 22 24 rings",
          "6 11 14 15 16 17 19 rings",
          "6 21 22 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}