PC-Compounds ::= {
  {
    id {
      id cid 68297599
    },
    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 {
        s,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        37,
        37,
        37,
        38,
        38,
        38,
        40,
        40,
        40,
        41,
        41,
        42,
        43,
        43,
        44,
        44,
        45,
        45,
        46
      },
      aid2 {
        39,
        41,
        9,
        11,
        18,
        22,
        19,
        31,
        29,
        30,
        26,
        37,
        27,
        38,
        28,
        40,
        14,
        39,
        42,
        12,
        13,
        47,
        14,
        48,
        49,
        16,
        17,
        15,
        23,
        24,
        18,
        50,
        20,
        51,
        19,
        20,
        52,
        22,
        25,
        53,
        54,
        55,
        56,
        27,
        57,
        26,
        58,
        29,
        59,
        60,
        28,
        28,
        61,
        62,
        33,
        34,
        63,
        64,
        65,
        35,
        36,
        39,
        35,
        66,
        36,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        42,
        43,
        44,
        45,
        79,
        46,
        80,
        46,
        81,
        82
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 2,
        top 12,
        bottom 13,
        below 47,
        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,
          80,
          81,
          82
        },
        conformers {
          {
            x {
              { -104477, 10, -4 },
              { 58685, 10, -4 },
              { 6375, 10, -4 },
              { 19289, 10, -4 },
              { -48934, 10, -4 },
              { 104867, 10, -4 },
              { 78159, 10, -4 },
              { 99654, 10, -4 },
              { 68813, 10, -4 },
              { -99761, 10, -4 },
              { 48112, 10, -4 },
              { 55109, 10, -4 },
              { 40415, 10, -4 },
              { 66782, 10, -4 },
              { 75407, 10, -4 },
              { 26841, 10, -4 },
              { 46855, 10, -4 },
              { 1971, 10, -3 },
              { 26151, 10, -4 },
              { 39724, 10, -4 },
              { -16387, 10, -4 },
              { -2132, 10, -4 },
              { 72743, 10, -4 },
              { 86212, 10, -4 },
              { -26112, 10, -4 },
              { 94353, 10, -4 },
              { 80883, 10, -4 },
              { 91687, 10, -4 },
              { -4043, 10, -3 },
              { -6026, 10, -3 },
              { 26615, 10, -4 },
              { -83342, 10, -4 },
              { -66431, 10, -4 },
              { -6563, 10, -3 },
              { -77972, 10, -4 },
              { -77171, 10, -4 },
              { 106891, 10, -4 },
              { 66932, 10, -4 },
              { -95279, 10, -4 },
              { 95944, 10, -4 },
              { -115624, 10, -4 },
              { -111427, 10, -4 },
              { -127245, 10, -4 },
              { -119152, 10, -4 },
              { -134709, 10, -4 },
              { -130733, 10, -4 },
              { 41464, 10, -4 },
              { 48748, 10, -4 },
              { 5873, 10, -3 },
              { 21949, 10, -4 },
              { 57442, 10, -4 },
              { 4538, 10, -3 },
              { -19395, 10, -4 },
              { -16697, 10, -4 },
              { -1616, 10, -4 },
              { 946, 10, -4 },
              { 64364, 10, -4 },
              { 87895, 10, -4 },
              { -25601, 10, -4 },
              { -23255, 10, -4 },
              { -40682, 10, -4 },
              { -43602, 10, -4 },
              { 19612, 10, -4 },
              { 30393, 10, -4 },
              { 34538, 10, -4 },
              { -6274, 10, -3 },
              { -60825, 10, -4 },
              { -82658, 10, -4 },
              { -80668, 10, -4 },
              { 98474, 10, -4 },
              { 109233, 10, -4 },
              { 115663, 10, -4 },
              { 68338, 10, -4 },
              { 57561, 10, -4 },
              { 66245, 10, -4 },
              { 103235, 10, -4 },
              { 96046, 10, -4 },
              { 86034, 10, -4 },
              { -13041, 10, -3 },
              { -116138, 10, -4 },
              { -143739, 10, -4 },
              { -136664, 10, -4 }
            },
            y {
              { 15623, 10, -4 },
              { -1746, 10, -3 },
              { -31425, 10, -4 },
              { -55399, 10, -4 },
              { -19867, 10, -4 },
              { 28874, 10, -4 },
              { 37218, 10, -4 },
              { 4385, 10, -3 },
              { -756, 10, -3 },
              { 12431, 10, -4 },
              { -12681, 10, -4 },
              { -3898, 10, -4 },
              { -24034, 10, -4 },
              { 64, 10, -4 },
              { 11563, 10, -4 },
              { -22523, 10, -4 },
              { -36057, 10, -4 },
              { -33033, 10, -4 },
              { -45055, 10, -4 },
              { -46567, 10, -4 },
              { -26928, 10, -4 },
              { -28546, 10, -4 },
              { 1909, 10, -3 },
              { 14884, 10, -4 },
              { -23963, 10, -4 },
              { 2573, 10, -3 },
              { 29938, 10, -4 },
              { 33258, 10, -4 },
              { -22768, 10, -4 },
              { -12623, 10, -4 },
              { -67341, 10, -4 },
              { 2072, 10, -4 },
              { -13684, 10, -4 },
              { -4215, 10, -4 },
              { -6338, 10, -4 },
              { 3132, 10, -4 },
              { 2067, 10, -3 },
              { 33152, 10, -4 },
              { 9664, 10, -4 },
              { 56561, 10, -4 },
              { 22647, 10, -4 },
              { 19873, 10, -4 },
              { 30076, 10, -4 },
              { 24719, 10, -4 },
              { 34754, 10, -4 },
              { 32121, 10, -4 },
              { -6738, 10, -4 },
              { 4425, 10, -4 },
              { -9389, 10, -4 },
              { -13051, 10, -4 },
              { -37417, 10, -4 },
              { -55599, 10, -4 },
              { -36061, 10, -4 },
              { -18898, 10, -4 },
              { -36778, 10, -4 },
              { -19294, 10, -4 },
              { 16173, 10, -4 },
              { 876, 10, -3 },
              { -31857, 10, -4 },
              { -14686, 10, -4 },
              { -14778, 10, -4 },
              { -322, 10, -2 },
              { -74489, 10, -4 },
              { -71906, 10, -4 },
              { -65652, 10, -4 },
              { -20326, 10, -4 },
              { -3316, 10, -4 },
              { -7402, 10, -4 },
              { 968, 10, -3 },
              { 21338, 10, -4 },
              { 10335, 10, -4 },
              { 24601, 10, -4 },
              { 23134, 10, -4 },
              { 34085, 10, -4 },
              { 40057, 10, -4 },
              { 63955, 10, -4 },
              { 56362, 10, -4 },
              { 59493, 10, -4 },
              { 32171, 10, -4 },
              { 22721, 10, -4 },
              { 40525, 10, -4 },
              { 35841, 10, -4 }
            },
            z {
              { 15866, 10, -4 },
              { 16405, 10, -4 },
              { -9621, 10, -4 },
              { -15415, 10, -4 },
              { 1365, 10, -3 },
              { 15743, 10, -4 },
              { -23127, 10, -4 },
              { -6964, 10, -4 },
              { 16491, 10, -4 },
              { -929, 10, -3 },
              { 7951, 10, -4 },
              { -2195, 10, -4 },
              { 1723, 10, -4 },
              { 6211, 10, -4 },
              { 2765, 10, -4 },
              { -1115, 10, -4 },
              { -12, 10, -2 },
              { -6878, 10, -4 },
              { -9802, 10, -4 },
              { -6963, 10, -4 },
              { -3695, 10, -4 },
              { 1389, 10, -4 },
              { -8674, 10, -4 },
              { 10936, 10, -4 },
              { 7666, 10, -4 },
              { 7671, 10, -4 },
              { -11939, 10, -4 },
              { -3766, 10, -4 },
              { 2641, 10, -4 },
              { 10972, 10, -4 },
              { -18088, 10, -4 },
              { 5539, 10, -4 },
              { -1493, 10, -4 },
              { 2072, 10, -3 },
              { -4208, 10, -4 },
              { 18004, 10, -4 },
              { 27234, 10, -4 },
              { -30928, 10, -4 },
              { 2733, 10, -4 },
              { -1676, 10, -4 },
              { 4743, 10, -4 },
              { -8302, 10, -4 },
              { 7371, 10, -4 },
              { -1908, 10, -3 },
              { -3473, 10, -4 },
              { -16535, 10, -4 },
              { 14362, 10, -4 },
              { -5273, 10, -4 },
              { -1095, 10, -3 },
              { 1003, 10, -4 },
              { 836, 10, -4 },
              { -8978, 10, -4 },
              { -898, 10, -3 },
              { -11166, 10, -4 },
              { 862, 10, -3 },
              { 6388, 10, -4 },
              { -14862, 10, -4 },
              { 19721, 10, -4 },
              { 1527, 10, -3 },
              { 1278, 10, -3 },
              { -4885, 10, -4 },
              { -1957, 10, -4 },
              { -22534, 10, -4 },
              { -8875, 10, -4 },
              { -2546, 10, -3 },
              { -925, 10, -3 },
              { 30425, 10, -4 },
              { -13963, 10, -4 },
              { 25927, 10, -4 },
              { 34213, 10, -4 },
              { 24465, 10, -4 },
              { 32481, 10, -4 },
              { -3513, 10, -3 },
              { -25333, 10, -4 },
              { -39401, 10, -4 },
              { -5102, 10, -4 },
              { 9267, 10, -4 },
              { -5284, 10, -4 },
              { 17543, 10, -4 },
              { -29324, 10, -4 },
              { -1658, 10, -4 },
              { -24845, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0412237F0000001F"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1795054, 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 { 71143, 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 {
                  "10029044 110 18412544289552871883",
                  "10533779 1 18271805748429429008",
                  "11421887 45 18058442270255021432",
                  "13553643 46 17894906351961620037",
                  "19841028 212 7853576795052010110",
                  "20105231 36 9943514221110259603",
                  "2026 5 9151183034219129275",
                  "20982279 24 10591754421058763239",
                  "21057603 308 18060706103949430409",
                  "21362267 2 18189046518225741973",
                  "22899556 105 11023839339725191191",
                  "25242607 90 11891324396774150050",
                  "2851757 41 8935001486309216041",
                  "4516262 110 18273217490847134383",
                  "45270241 37 18129947771843025391"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 89946, 10, -2 },
                  { 6173, 10, -2 },
                  { 863, 10, -2 },
                  { 204, 10, -2 },
                  { 13608, 10, -2 },
                  { 567, 10, -2 },
                  { -23, 10, -2 },
                  { -10896, 10, -2 },
                  { 175, 10, -2 },
                  { -2058, 10, -2 },
                  { -532, 10, -2 },
                  { -184, 10, -2 },
                  { -121, 10, -2 },
                  { 247, 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 { 1945439, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4972, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              31,
              26,
              113,
              59,
              79,
              162,
              37,
              145,
              122,
              146,
              66,
              20,
              63,
              186,
              125,
              78,
              5,
              167,
              2,
              152,
              169,
              84,
              22,
              187,
              38,
              7,
              91,
              94,
              181,
              51,
              190,
              50,
              117,
              55,
              182,
              176,
              107,
              47,
              98,
              96,
              136,
              159,
              87,
              62,
              101,
              130,
              191,
              141,
              102,
              83,
              172,
              174,
              110,
              163,
              80,
              53,
              43,
              171,
              173,
              57,
              149,
              74,
              100,
              64,
              164,
              158,
              115,
              126,
              168,
              180,
              155,
              147,
              71,
              184,
              92,
              144,
              105,
              108,
              18,
              161,
              157,
              137,
              156,
              189,
              39,
              175,
              109,
              75,
              58,
              188,
              124,
              28,
              23,
              103,
              132,
              36,
              133,
              69,
              138,
              81,
              170,
              127,
              99,
              93,
              48,
              52,
              151,
              15,
              119,
              183,
              86,
              150,
              19,
              30,
              73,
              129,
              153,
              120,
              77,
              121,
              131,
              65,
              8,
              44,
              114,
              35,
              49,
              45,
              95,
              33,
              27,
              177,
              67,
              10,
              111,
              166,
              72,
              25,
              40,
              89,
              70,
              134,
              118,
              135,
              56,
              123,
              61,
              6,
              104,
              154,
              85,
              142,
              128,
              29,
              21,
              14,
              160,
              3,
              46,
              178,
              68,
              97,
              42,
              185,
              12,
              179,
              82,
              60,
              106,
              24,
              139,
              116,
              88,
              9,
              13,
              143,
              1,
              4,
              140,
              76,
              148,
              32,
              41,
              112,
              54,
              11,
              90,
              34,
              16,
              17,
              165
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "57",
          "1 -0.08",
          "10 -0.57",
          "11 0.42",
          "12 0.06",
          "13 -0.14",
          "14 0.3",
          "15 0.09",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 0.08",
          "2 -0.22",
          "20 -0.15",
          "22 0.28",
          "23 -0.15",
          "24 -0.15",
          "26 0.08",
          "27 0.08",
          "28 0.08",
          "29 0.28",
          "3 -0.36",
          "30 0.08",
          "31 0.28",
          "32 0.05",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 0.28",
          "38 0.28",
          "39 0.33",
          "4 -0.36",
          "40 0.28",
          "41 0.04",
          "42 0.23",
          "43 -0.15",
          "44 -0.15",
          "45 -0.15",
          "46 -0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.36",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.36",
          "79 0.15",
          "8 -0.36",
          "80 0.15",
          "81 0.15",
          "82 0.15",
          "9 -0.51"
        }
      },
      {
        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 { 146, 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 {
          "14",
          "1 10 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "5 1 10 39 41 42 rings",
          "5 2 9 11 12 14 rings",
          "6 13 16 17 18 19 20 rings",
          "6 15 23 24 26 27 28 rings",
          "6 30 32 33 34 35 36 rings",
          "6 41 42 43 44 45 46 rings"
        }
      }
    },
    count {
      heavy-atom 46,
      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
    }
  }
}