PC-Compounds ::= {
  {
    id {
      id cid 5288007
    },
    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,
        83
      },
      element {
        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,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        37,
        37,
        38,
        38,
        40,
        40,
        40,
        42,
        42,
        42,
        43,
        43,
        43
      },
      aid2 {
        15,
        36,
        79,
        36,
        39,
        83,
        39,
        41,
        13,
        15,
        48,
        18,
        22,
        56,
        25,
        29,
        63,
        35,
        41,
        12,
        13,
        14,
        44,
        15,
        16,
        45,
        17,
        19,
        46,
        47,
        49,
        50,
        51,
        18,
        52,
        20,
        53,
        54,
        55,
        21,
        27,
        22,
        23,
        24,
        30,
        57,
        58,
        25,
        59,
        26,
        28,
        31,
        60,
        61,
        62,
        29,
        32,
        34,
        36,
        64,
        65,
        33,
        66,
        67,
        68,
        69,
        70,
        39,
        71,
        72,
        35,
        73,
        37,
        38,
        42,
        40,
        41,
        43,
        74,
        75,
        76,
        77,
        78,
        80,
        81,
        82
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 14,
        bottom 13,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 16,
        bottom 15,
        below 45,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 13,
        ltop 7,
        lbottom 11,
        right 17,
        rtop 18,
        rbottom 52,
        parity same,
        type planar
      },
      planar {
        left 24,
        ltop 22,
        lbottom 59,
        right 25,
        rtop 9,
        rbottom 26,
        parity same,
        type planar
      },
      planar {
        left 29,
        ltop 9,
        lbottom 28,
        right 34,
        rtop 73,
        rbottom 35,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83
        },
        conformers {
          {
            x {
              { -45401, 10, -4 },
              { 7386, 10, -4 },
              { 2756, 10, -4 },
              { 405, 10, -2 },
              { 32899, 10, -4 },
              { 56349, 10, -4 },
              { -44521, 10, -4 },
              { -26126, 10, -4 },
              { 6445, 10, -4 },
              { 36812, 10, -4 },
              { -64654, 10, -4 },
              { -64268, 10, -4 },
              { -52282, 10, -4 },
              { -64293, 10, -4 },
              { -50281, 10, -4 },
              { -74513, 10, -4 },
              { -48987, 10, -4 },
              { -37323, 10, -4 },
              { -76618, 10, -4 },
              { -34124, 10, -4 },
              { -20527, 10, -4 },
              { -16079, 10, -4 },
              { -1281, 10, -3 },
              { -3446, 10, -4 },
              { 6404, 10, -4 },
              { 19503, 10, -4 },
              { -43204, 10, -4 },
              { 26552, 10, -4 },
              { 18248, 10, -4 },
              { -5616, 10, -4 },
              { 23512, 10, -4 },
              { 40316, 10, -4 },
              { 3036, 10, -3 },
              { 21606, 10, -4 },
              { 34255, 10, -4 },
              { 1865, 10, -4 },
              { 45574, 10, -4 },
              { 55357, 10, -4 },
              { 34675, 10, -4 },
              { 69395, 10, -4 },
              { 49942, 10, -4 },
              { 4548, 10, -3 },
              { 78878, 10, -4 },
              { -73604, 10, -4 },
              { -655, 10, -2 },
              { -63828, 10, -4 },
              { -55318, 10, -4 },
              { -35379, 10, -4 },
              { -84686, 10, -4 },
              { -73682, 10, -4 },
              { -73052, 10, -4 },
              { -55873, 10, -4 },
              { -76773, 10, -4 },
              { -76923, 10, -4 },
              { -85779, 10, -4 },
              { -25509, 10, -4 },
              { -19441, 10, -4 },
              { -5374, 10, -4 },
              { -2171, 10, -4 },
              { -45104, 10, -4 },
              { -52867, 10, -4 },
              { -38807, 10, -4 },
              { -1275, 10, -4 },
              { -12962, 10, -4 },
              { 1598, 10, -4 },
              { 14932, 10, -4 },
              { 30361, 10, -4 },
              { 47238, 10, -4 },
              { 44526, 10, -4 },
              { 40417, 10, -4 },
              { 23517, 10, -4 },
              { 39285, 10, -4 },
              { 14606, 10, -4 },
              { 72714, 10, -4 },
              { 70072, 10, -4 },
              { 5521, 10, -3 },
              { 43041, 10, -4 },
              { 38068, 10, -4 },
              { 12132, 10, -4 },
              { 78829, 10, -4 },
              { 7611, 10, -3 },
              { 89111, 10, -4 },
              { 4313, 10, -3 }
            },
            y {
              { 37709, 10, -4 },
              { -22445, 10, -4 },
              { -42587, 10, -4 },
              { -53831, 10, -4 },
              { -41987, 10, -4 },
              { 46854, 10, -4 },
              { 15468, 10, -4 },
              { -11868, 10, -4 },
              { 1006, 10, -4 },
              { 34938, 10, -4 },
              { 13679, 10, -4 },
              { 27228, 10, -4 },
              { 6654, 10, -4 },
              { 15749, 10, -4 },
              { 27952, 10, -4 },
              { 27835, 10, -4 },
              { -6146, 10, -4 },
              { -12374, 10, -4 },
              { 23117, 10, -4 },
              { -19365, 10, -4 },
              { -23204, 10, -4 },
              { -18428, 10, -4 },
              { -30896, 10, -4 },
              { -18998, 10, -4 },
              { -10086, 10, -4 },
              { -10208, 10, -4 },
              { -22322, 10, -4 },
              { 528, 10, -4 },
              { 7952, 10, -4 },
              { -22248, 10, -4 },
              { -2077, 10, -3 },
              { 4821, 10, -4 },
              { -32621, 10, -4 },
              { 19156, 10, -4 },
              { 25728, 10, -4 },
              { -30392, 10, -4 },
              { 22265, 10, -4 },
              { 30302, 10, -4 },
              { -43028, 10, -4 },
              { 31776, 10, -4 },
              { 38481, 10, -4 },
              { 12133, 10, -4 },
              { 22473, 10, -4 },
              { 7936, 10, -4 },
              { 35885, 10, -4 },
              { 6022, 10, -4 },
              { 21294, 10, -4 },
              { 13096, 10, -4 },
              { 27108, 10, -4 },
              { 37278, 10, -4 },
              { 19725, 10, -4 },
              { -12422, 10, -4 },
              { 23237, 10, -4 },
              { 33532, 10, -4 },
              { 18164, 10, -4 },
              { -7346, 10, -4 },
              { -37985, 10, -4 },
              { -37167, 10, -4 },
              { -27453, 10, -4 },
              { -33085, 10, -4 },
              { -17288, 10, -4 },
              { -19027, 10, -4 },
              { 3765, 10, -4 },
              { -16042, 10, -4 },
              { -15637, 10, -4 },
              { -24108, 10, -4 },
              { -16436, 10, -4 },
              { 4331, 10, -4 },
              { -2047, 10, -4 },
              { 14593, 10, -4 },
              { -37419, 10, -4 },
              { -29278, 10, -4 },
              { 23713, 10, -4 },
              { 4215, 10, -3 },
              { 29689, 10, -4 },
              { 11378, 10, -4 },
              { 2232, 10, -4 },
              { 14723, 10, -4 },
              { -27674, 10, -4 },
              { 24534, 10, -4 },
              { 11978, 10, -4 },
              { 23811, 10, -4 },
              { -60552, 10, -4 }
            },
            z {
              { 9244, 10, -4 },
              { 48827, 10, -4 },
              { 39457, 10, -4 },
              { -22567, 10, -4 },
              { -40398, 10, -4 },
              { -9412, 10, -4 },
              { 2202, 10, -4 },
              { -9845, 10, -4 },
              { -564, 10, -4 },
              { -5185, 10, -4 },
              { -9639, 10, -4 },
              { -2142, 10, -4 },
              { -4743, 10, -4 },
              { -24785, 10, -4 },
              { 3742, 10, -4 },
              { 9136, 10, -4 },
              { -6692, 10, -4 },
              { -1959, 10, -4 },
              { -29635, 10, -4 },
              { 9469, 10, -4 },
              { 8412, 10, -4 },
              { -3496, 10, -4 },
              { 18406, 10, -4 },
              { -10225, 10, -4 },
              { -8639, 10, -4 },
              { -15273, 10, -4 },
              { 20754, 10, -4 },
              { -10962, 10, -4 },
              { -1396, 10, -4 },
              { 28948, 10, -4 },
              { -24984, 10, -4 },
              { -14707, 10, -4 },
              { -18276, 10, -4 },
              { 5095, 10, -4 },
              { 3566, 10, -4 },
              { 39285, 10, -4 },
              { 12221, 10, -4 },
              { 7876, 10, -4 },
              { -28327, 10, -4 },
              { 12435, 10, -4 },
              { -3247, 10, -4 },
              { 2302, 10, -3 },
              { 5002, 10, -4 },
              { -693, 10, -3 },
              { -8706, 10, -4 },
              { -29837, 10, -4 },
              { -27807, 10, -4 },
              { 5888, 10, -4 },
              { 5159, 10, -4 },
              { 14626, 10, -4 },
              { 16359, 10, -4 },
              { -12306, 10, -4 },
              { -40587, 10, -4 },
              { -26342, 10, -4 },
              { -26254, 10, -4 },
              { -1888, 10, -3 },
              { 23535, 10, -4 },
              { 13306, 10, -4 },
              { -16924, 10, -4 },
              { 21406, 10, -4 },
              { 19695, 10, -4 },
              { 30224, 10, -4 },
              { 5313, 10, -4 },
              { 34212, 10, -4 },
              { 24022, 10, -4 },
              { -30942, 10, -4 },
              { -32393, 10, -4 },
              { -6303, 10, -4 },
              { -22144, 10, -4 },
              { -19562, 10, -4 },
              { -11185, 10, -4 },
              { -12862, 10, -4 },
              { 12036, 10, -4 },
              { 11202, 10, -4 },
              { 23178, 10, -4 },
              { 27968, 10, -4 },
              { 19047, 10, -4 },
              { 30644, 10, -4 },
              { 55637, 10, -4 },
              { -5755, 10, -4 },
              { 6476, 10, -4 },
              { 8652, 10, -4 },
              { -29211, 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 "0050B04700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 996485, 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 { 106737, 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 {
                  "10258939 38 18124599936274613487",
                  "10290309 65 18200326531340370383",
                  "10305334 12 17896584249544165218",
                  "10985338 1 17703795799263219870",
                  "12660671 118 18120352303511462891",
                  "13540713 4 18337971042611937871",
                  "13636023 20 17203600519009077861",
                  "14705955 166 17753896317908248865",
                  "15082195 135 17917153792790951852",
                  "19053607 189 18272081712631770273",
                  "21033648 144 17917159415293922479",
                  "21033648 29 18334585663489319671",
                  "244849 19 18264793045761231995",
                  "3388396 114 17632576050597938793",
                  "376196 1 18267294507527704630",
                  "4144715 1 17607247855448802024",
                  "508180 173 17907598929461274539",
                  "6697151 62 18127415536017665614",
                  "9896288 288 17604990497942116379"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 82978, 10, -2 },
                  { 189, 10, -1 },
                  { 704, 10, -2 },
                  { 385, 10, -2 },
                  { 1153, 10, -2 },
                  { 268, 10, -2 },
                  { 234, 10, -2 },
                  { -278, 10, -1 },
                  { -507, 10, -2 },
                  { -733, 10, -2 },
                  { -91, 10, -2 },
                  { -107, 10, -2 },
                  { 644, 10, -2 },
                  { 648, 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 { 1779671, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 464, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              72,
              88,
              99,
              34,
              40,
              45,
              97,
              89,
              52,
              83,
              60,
              66,
              23,
              91,
              25,
              94,
              96,
              56,
              69,
              71,
              62,
              73,
              84,
              44,
              64,
              51,
              59,
              43,
              55,
              38,
              29,
              86,
              81,
              76,
              78,
              50,
              10,
              79,
              92,
              35,
              82,
              5,
              74,
              87,
              36,
              67,
              98,
              54,
              65,
              20,
              48,
              7,
              12,
              75,
              85,
              19,
              93,
              68,
              47,
              90,
              57,
              22,
              61,
              9,
              21,
              58,
              2,
              30,
              6,
              18,
              46,
              53,
              77,
              95,
              80,
              70,
              33,
              26,
              31,
              49,
              41,
              28,
              11,
              39,
              14,
              24,
              27,
              37,
              17,
              63,
              3,
              16,
              4,
              13,
              32,
              8,
              15,
              42
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.57",
          "10 -0.66",
          "11 0.14",
          "12 0.06",
          "13 -0.03",
          "15 0.57",
          "17 -0.11",
          "18 -0.2",
          "2 -0.65",
          "20 -0.18",
          "21 -0.18",
          "22 -0.2",
          "23 0.18",
          "24 -0.11",
          "25 0.1",
          "26 -0.14",
          "27 0.18",
          "28 -0.14",
          "29 0.1",
          "3 -0.57",
          "30 0.06",
          "31 0.14",
          "32 0.14",
          "33 0.06",
          "34 -0.14",
          "35 0.42",
          "36 0.66",
          "37 -0.12",
          "38 -0.12",
          "39 0.66",
          "4 -0.65",
          "40 0.14",
          "41 0.77",
          "42 0.14",
          "48 0.37",
          "5 -0.57",
          "52 0.15",
          "56 0.27",
          "59 0.15",
          "6 -0.57",
          "63 0.4",
          "7 -0.54",
          "73 0.15",
          "79 0.5",
          "8 0.03",
          "83 0.5",
          "9 -0.6"
        }
      },
      {
        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 { 116, 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 {
          "21",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 19 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 43 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "3 2 3 36 anion",
          "3 4 5 39 anion",
          "5 10 35 37 38 41 rings",
          "5 7 11 12 13 15 rings",
          "5 8 18 20 21 22 rings",
          "5 9 25 26 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 84
    }
  }
}