PC-Compounds ::= {
  {
    id {
      id cid 21926445
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        41,
        42
      },
      aid2 {
        13,
        15,
        8,
        15,
        16,
        11,
        12,
        17,
        13,
        14,
        54,
        26,
        28,
        65,
        27,
        29,
        66,
        9,
        10,
        13,
        11,
        43,
        44,
        12,
        45,
        46,
        47,
        48,
        49,
        50,
        15,
        18,
        51,
        19,
        52,
        53,
        20,
        55,
        56,
        21,
        57,
        58,
        22,
        59,
        60,
        23,
        61,
        62,
        24,
        26,
        25,
        27,
        30,
        31,
        28,
        32,
        29,
        33,
        63,
        64,
        34,
        35,
        37,
        67,
        38,
        68,
        36,
        69,
        39,
        70,
        40,
        71,
        41,
        72,
        40,
        73,
        42,
        74,
        42,
        75,
        41,
        76,
        77,
        78,
        79
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 5,
        top 15,
        bottom 18,
        below 51,
        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,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { 7628, 10, -4 },
              { 27801, 10, -4 },
              { 8964, 10, -4 },
              { -19669, 10, -4 },
              { 25235, 10, -4 },
              { 66798, 10, -4 },
              { -21459, 10, -4 },
              { 2703, 10, -4 },
              { 208, 10, -3 },
              { -11732, 10, -4 },
              { -6013, 10, -4 },
              { -19574, 10, -4 },
              { 11769, 10, -4 },
              { 31042, 10, -4 },
              { 22715, 10, -4 },
              { 386, 10, -4 },
              { -27551, 10, -4 },
              { 45623, 10, -4 },
              { -5237, 10, -4 },
              { -42519, 10, -4 },
              { 54767, 10, -4 },
              { -14289, 10, -4 },
              { -50757, 10, -4 },
              { 61292, 10, -4 },
              { -28338, 10, -4 },
              { 58349, 10, -4 },
              { -10354, 10, -4 },
              { 68774, 10, -4 },
              { -32587, 10, -4 },
              { -55004, 10, -4 },
              { -54127, 10, -4 },
              { 61551, 10, -4 },
              { -37877, 10, -4 },
              { 76534, 10, -4 },
              { -45952, 10, -4 },
              { 69268, 10, -4 },
              { -62623, 10, -4 },
              { -61745, 10, -4 },
              { -51283, 10, -4 },
              { 76637, 10, -4 },
              { -55235, 10, -4 },
              { -65992, 10, -4 },
              { -2208, 10, -4 },
              { 12045, 10, -4 },
              { -11475, 10, -4 },
              { -17753, 10, -4 },
              { -913, 10, -4 },
              { -6265, 10, -4 },
              { -29767, 10, -4 },
              { -15533, 10, -4 },
              { 30324, 10, -4 },
              { -7348, 10, -4 },
              { 6395, 10, -4 },
              { 31424, 10, -4 },
              { -251, 10, -2 },
              { -2513, 10, -3 },
              { 49048, 10, -4 },
              { 46814, 10, -4 },
              { -11124, 10, -4 },
              { 292, 10, -3 },
              { -45741, 10, -4 },
              { -44823, 10, -4 },
              { 55668, 10, -4 },
              { -657, 10, -4 },
              { 70985, 10, -4 },
              { -21493, 10, -4 },
              { -52423, 10, -4 },
              { -50862, 10, -4 },
              { 55854, 10, -4 },
              { -35032, 10, -4 },
              { 82273, 10, -4 },
              { -49039, 10, -4 },
              { 69502, 10, -4 },
              { -65924, 10, -4 },
              { -64365, 10, -4 },
              { -58686, 10, -4 },
              { 82561, 10, -4 },
              { -65701, 10, -4 },
              { -71919, 10, -4 }
            },
            y {
              { 16485, 10, -4 },
              { -26988, 10, -4 },
              { -14489, 10, -4 },
              { 16274, 10, -4 },
              { 4536, 10, -4 },
              { 23141, 10, -4 },
              { -61108, 10, -4 },
              { -835, 10, -4 },
              { 5307, 10, -4 },
              { -1096, 10, -4 },
              { 18293, 10, -4 },
              { 11979, 10, -4 },
              { 7365, 10, -4 },
              { -3669, 10, -4 },
              { -16331, 10, -4 },
              { -26306, 10, -4 },
              { 28495, 10, -4 },
              { -6802, 10, -4 },
              { -28236, 10, -4 },
              { 25375, 10, -4 },
              { 4559, 10, -4 },
              { -40273, 10, -4 },
              { 37872, 10, -4 },
              { 675, 10, -3 },
              { -40467, 10, -4 },
              { 148, 10, -2 },
              { -53109, 10, -4 },
              { 1847, 10, -3 },
              { -53656, 10, -4 },
              { 45121, 10, -4 },
              { 42188, 10, -4 },
              { -135, 10, -4 },
              { -30658, 10, -4 },
              { 2367, 10, -3 },
              { -57539, 10, -4 },
              { 495, 10, -3 },
              { 56683, 10, -4 },
              { 53751, 10, -4 },
              { -34397, 10, -4 },
              { 16671, 10, -4 },
              { -47638, 10, -4 },
              { 60998, 10, -4 },
              { -1711, 10, -4 },
              { 758, 10, -3 },
              { -3745, 10, -4 },
              { -8746, 10, -4 },
              { 26214, 10, -4 },
              { 21488, 10, -4 },
              { 10033, 10, -4 },
              { 19817, 10, -4 },
              { 1666, 10, -4 },
              { -25881, 10, -4 },
              { -35121, 10, -4 },
              { 10191, 10, -4 },
              { 35903, 10, -4 },
              { 3326, 10, -3 },
              { -15586, 10, -4 },
              { -9441, 10, -4 },
              { -19602, 10, -4 },
              { -29297, 10, -4 },
              { 20463, 10, -4 },
              { 1829, 10, -3 },
              { 16915, 10, -4 },
              { -57278, 10, -4 },
              { 31515, 10, -4 },
              { -71047, 10, -4 },
              { 41872, 10, -4 },
              { 36639, 10, -4 },
              { -9276, 10, -4 },
              { -20275, 10, -4 },
              { 32794, 10, -4 },
              { -67844, 10, -4 },
              { -315, 10, -4 },
              { 62329, 10, -4 },
              { 57116, 10, -4 },
              { -2687, 10, -3 },
              { 20442, 10, -4 },
              { -5032, 10, -3 },
              { 70002, 10, -4 }
            },
            z {
              { 2631, 10, -3 },
              { 3416, 10, -4 },
              { 9234, 10, -4 },
              { -178, 10, -4 },
              { 18344, 10, -4 },
              { 9326, 10, -4 },
              { -8923, 10, -4 },
              { 9735, 10, -4 },
              { -4431, 10, -4 },
              { 15578, 10, -4 },
              { -5086, 10, -4 },
              { 13833, 10, -4 },
              { 19157, 10, -4 },
              { 795, 10, -3 },
              { 6942, 10, -4 },
              { 8594, 10, -4 },
              { -1741, 10, -4 },
              { 11088, 10, -4 },
              { -5495, 10, -4 },
              { -191, 10, -3 },
              { 7683, 10, -4 },
              { -6241, 10, -4 },
              { -3742, 10, -4 },
              { -4772, 10, -4 },
              { -399, 10, -3 },
              { 16144, 10, -4 },
              { -9252, 10, -4 },
              { -3473, 10, -4 },
              { -5735, 10, -4 },
              { 7394, 10, -4 },
              { -16571, 10, -4 },
              { -17063, 10, -4 },
              { -625, 10, -4 },
              { -13894, 10, -4 },
              { -4277, 10, -4 },
              { -27575, 10, -4 },
              { 5701, 10, -4 },
              { -18264, 10, -4 },
              { 865, 10, -4 },
              { -25992, 10, -4 },
              { -938, 10, -4 },
              { -7127, 10, -4 },
              { -11625, 10, -4 },
              { -8295, 10, -4 },
              { 26227, 10, -4 },
              { 10614, 10, -4 },
              { 547, 10, -4 },
              { -15581, 10, -4 },
              { 17348, 10, -4 },
              { 20336, 10, -4 },
              { -1566, 10, -4 },
              { 16318, 10, -4 },
              { 11191, 10, -4 },
              { 24074, 10, -4 },
              { 599, 10, -3 },
              { -11343, 10, -4 },
              { 5473, 10, -4 },
              { 21685, 10, -4 },
              { -8668, 10, -4 },
              { -12755, 10, -4 },
              { 7345, 10, -4 },
              { -9979, 10, -4 },
              { 26402, 10, -4 },
              { -11594, 10, -4 },
              { 13131, 10, -4 },
              { -10752, 10, -4 },
              { 17438, 10, -4 },
              { -25326, 10, -4 },
              { -18474, 10, -4 },
              { 741, 10, -4 },
              { -12671, 10, -4 },
              { -568, 10, -3 },
              { -3708, 10, -3 },
              { 14371, 10, -4 },
              { -28252, 10, -4 },
              { 344, 10, -3 },
              { -34289, 10, -4 },
              { 264, 10, -4 },
              { -8445, 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 "014E922D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1055488, 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 { 76311, 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 {
                  "10952577 141 17969810535198165892",
                  "11621639 254 17972899221894335932",
                  "12061779 8 17024620917672754836",
                  "12522641 68 18337389331993214093",
                  "12539765 74 18121501246256089117",
                  "13540713 5 18187069660485365842",
                  "14068700 675 18047185538691183342",
                  "14117953 113 18196925785928353127",
                  "14202776 33 18261117417064634333",
                  "14294032 229 18409738377884442096",
                  "15198563 99 18195808685554230287",
                  "15276724 80 18270408303584811702",
                  "15400415 2 18195517096409890345",
                  "15484559 13 17842546358405681662",
                  "15705408 1 17263830881263409639",
                  "15980000 95 18049439550613382111",
                  "18365409 1 18410291419949594589",
                  "19319366 153 17839722787029131701",
                  "24180151 248 17836928176216555120",
                  "255183 451 17407396304867546391",
                  "3103668 31 18340204206509394947",
                  "4058900 60 18056480539409689481",
                  "45270241 37 17834672696328365461",
                  "504843 32 18411131403872862413",
                  "5265222 85 18411983521174018897",
                  "6703917 75 18340488860226563493",
                  "6898599 12 18409167705527126732"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 8277, 10, -1 },
                  { 2031, 10, -2 },
                  { 1089, 10, -2 },
                  { 196, 10, -2 },
                  { 2556, 10, -2 },
                  { 587, 10, -2 },
                  { 25, 10, -2 },
                  { -2742, 10, -2 },
                  { 999, 10, -2 },
                  { -3439, 10, -2 },
                  { 435, 10, -2 },
                  { 315, 10, -2 },
                  { -14, 10, -1 },
                  { -23, 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 { 182484, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4429, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              200,
              205,
              46,
              116,
              154,
              62,
              118,
              187,
              141,
              8,
              199,
              146,
              169,
              138,
              106,
              29,
              140,
              57,
              204,
              54,
              76,
              137,
              84,
              124,
              164,
              25,
              195,
              99,
              168,
              33,
              143,
              150,
              68,
              113,
              115,
              2,
              178,
              129,
              70,
              98,
              135,
              162,
              127,
              105,
              13,
              82,
              123,
              193,
              49,
              163,
              30,
              184,
              21,
              206,
              176,
              156,
              159,
              64,
              152,
              174,
              14,
              109,
              172,
              179,
              89,
              83,
              145,
              43,
              41,
              157,
              103,
              63,
              38,
              196,
              78,
              65,
              50,
              177,
              142,
              126,
              24,
              192,
              188,
              190,
              144,
              160,
              136,
              182,
              107,
              86,
              198,
              134,
              166,
              69,
              175,
              149,
              139,
              39,
              7,
              148,
              128,
              81,
              18,
              12,
              5,
              45,
              74,
              96,
              170,
              104,
              191,
              117,
              197,
              167,
              171,
              119,
              37,
              125,
              88,
              66,
              161,
              11,
              93,
              101,
              73,
              186,
              181,
              36,
              100,
              16,
              131,
              71,
              59,
              72,
              42,
              27,
              185,
              120,
              102,
              9,
              108,
              180,
              28,
              90,
              35,
              61,
              201,
              97,
              53,
              114,
              155,
              56,
              94,
              60,
              133,
              10,
              52,
              15,
              158,
              4,
              194,
              23,
              132,
              34,
              44,
              92,
              26,
              55,
              202,
              32,
              147,
              79,
              111,
              203,
              165,
              51,
              3,
              130,
              110,
              151,
              67,
              17,
              121,
              77,
              189,
              153,
              6,
              173,
              47,
              58,
              20,
              122,
              22,
              75,
              85,
              87,
              40,
              95,
              80,
              31,
              19,
              112,
              183,
              48,
              91
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "56",
          "1 -0.57",
          "11 0.27",
          "12 0.27",
          "13 0.57",
          "14 0.36",
          "15 0.57",
          "16 0.3",
          "17 0.27",
          "18 0.18",
          "19 0.18",
          "2 -0.57",
          "20 0.14",
          "21 -0.18",
          "22 -0.18",
          "23 -0.14",
          "26 -0.3",
          "27 -0.3",
          "28 -0.15",
          "29 -0.15",
          "3 -0.66",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.81",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "5 -0.73",
          "54 0.37",
          "6 0.03",
          "63 0.15",
          "64 0.15",
          "65 0.27",
          "66 0.27",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 0.03",
          "70 0.15",
          "71 0.15",
          "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 0.36"
        }
      },
      {
        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 { 96, 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 {
          "15",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "5 6 21 24 26 28 rings",
          "5 7 22 25 27 29 rings",
          "6 23 30 31 37 38 42 rings",
          "6 24 28 32 34 36 40 rings",
          "6 25 29 33 35 39 41 rings",
          "6 3 5 8 13 14 15 rings",
          "6 4 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      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
    }
  }
}