PC-Compounds ::= {
  {
    id {
      id cid 5368397
    },
    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,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96
      },
      element {
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        40,
        41,
        41,
        42,
        42,
        43,
        43,
        44
      },
      aid2 {
        11,
        71,
        12,
        72,
        19,
        20,
        7,
        9,
        13,
        14,
        8,
        10,
        15,
        16,
        11,
        45,
        46,
        12,
        47,
        48,
        17,
        21,
        18,
        22,
        19,
        49,
        20,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        19,
        23,
        20,
        24,
        25,
        63,
        26,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        27,
        73,
        28,
        74,
        29,
        31,
        30,
        32,
        75,
        76,
        77,
        78,
        79,
        80,
        33,
        81,
        34,
        82,
        35,
        83,
        36,
        84,
        37,
        85,
        38,
        86,
        39,
        41,
        40,
        42,
        89,
        90,
        91,
        92,
        93,
        94,
        43,
        87,
        44,
        88,
        44,
        95,
        96
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 7,
        bottom 19,
        below 49,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 8,
        bottom 20,
        below 50,
        parity any,
        type tetrahedral
      },
      planar {
        left 21,
        ltop 9,
        lbottom 63,
        right 25,
        rtop 73,
        rbottom 27,
        parity opposite,
        type planar
      },
      planar {
        left 22,
        ltop 10,
        lbottom 64,
        right 26,
        rtop 74,
        rbottom 28,
        parity opposite,
        type planar
      },
      planar {
        left 27,
        ltop 25,
        lbottom 29,
        right 31,
        rtop 81,
        rbottom 33,
        parity opposite,
        type planar
      },
      planar {
        left 28,
        ltop 26,
        lbottom 30,
        right 32,
        rtop 82,
        rbottom 34,
        parity opposite,
        type planar
      },
      planar {
        left 33,
        ltop 31,
        lbottom 83,
        right 35,
        rtop 85,
        rbottom 37,
        parity opposite,
        type planar
      },
      planar {
        left 34,
        ltop 32,
        lbottom 84,
        right 36,
        rtop 86,
        rbottom 38,
        parity opposite,
        type planar
      },
      planar {
        left 37,
        ltop 35,
        lbottom 39,
        right 41,
        rtop 87,
        rbottom 43,
        parity opposite,
        type planar
      },
      planar {
        left 38,
        ltop 36,
        lbottom 40,
        right 42,
        rtop 88,
        rbottom 44,
        parity opposite,
        type planar
      },
      planar {
        left 43,
        ltop 41,
        lbottom 95,
        right 44,
        rtop 96,
        rbottom 42,
        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,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92,
          93,
          94,
          95,
          96
        },
        conformers {
          {
            x {
              { 152281, 10, -4 },
              { -154556, 10, -4 },
              { 131061, 10, -4 },
              { -13415, 10, -3 },
              { 128778, 10, -4 },
              { -128246, 10, -4 },
              { 139113, 10, -4 },
              { -139674, 10, -4 },
              { 117313, 10, -4 },
              { -117358, 10, -4 },
              { 14306, 10, -3 },
              { -144335, 10, -4 },
              { 123779, 10, -4 },
              { 135774, 10, -4 },
              { -122818, 10, -4 },
              { -133978, 10, -4 },
              { 118041, 10, -4 },
              { -119238, 10, -4 },
              { 130727, 10, -4 },
              { -132685, 10, -4 },
              { 105367, 10, -4 },
              { -104627, 10, -4 },
              { 10732, 10, -3 },
              { -109149, 10, -4 },
              { 92932, 10, -4 },
              { -92761, 10, -4 },
              { 80458, 10, -4 },
              { -7959, 10, -3 },
              { 81468, 10, -4 },
              { -79178, 10, -4 },
              { 68212, 10, -4 },
              { -67894, 10, -4 },
              { 55224, 10, -4 },
              { -54384, 10, -4 },
              { 43527, 10, -4 },
              { -43516, 10, -4 },
              { 30097, 10, -4 },
              { -29564, 10, -4 },
              { 29153, 10, -4 },
              { -26873, 10, -4 },
              { 19494, 10, -4 },
              { -1909, 10, -3 },
              { 5421, 10, -4 },
              { -4938, 10, -4 },
              { 135003, 10, -4 },
              { 148089, 10, -4 },
              { -148196, 10, -4 },
              { -136336, 10, -4 },
              { 14783, 10, -3 },
              { -148393, 10, -4 },
              { 132188, 10, -4 },
              { 117314, 10, -4 },
              { 118104, 10, -4 },
              { 144682, 10, -4 },
              { 138934, 10, -4 },
              { 129203, 10, -4 },
              { -130915, 10, -4 },
              { -115484, 10, -4 },
              { -117989, 10, -4 },
              { -14253, 10, -3 },
              { -137357, 10, -4 },
              { -126548, 10, -4 },
              { 107017, 10, -4 },
              { -105191, 10, -4 },
              { 111747, 10, -4 },
              { 100858, 10, -4 },
              { 101292, 10, -4 },
              { -101938, 10, -4 },
              { -114064, 10, -4 },
              { -103909, 10, -4 },
              { 155225, 10, -4 },
              { -157895, 10, -4 },
              { 9139, 10, -3 },
              { -92284, 10, -4 },
              { 72102, 10, -4 },
              { 87299, 10, -4 },
              { 86574, 10, -4 },
              { -83975, 10, -4 },
              { -84632, 10, -4 },
              { -69338, 10, -4 },
              { 67772, 10, -4 },
              { -68445, 10, -4 },
              { 54932, 10, -4 },
              { -53001, 10, -4 },
              { 43874, 10, -4 },
              { -44909, 10, -4 },
              { 21321, 10, -4 },
              { -21251, 10, -4 },
              { 33959, 10, -4 },
              { 18919, 10, -4 },
              { 34045, 10, -4 },
              { -31831, 10, -4 },
              { -30869, 10, -4 },
              { -16461, 10, -4 },
              { 2992, 10, -4 },
              { -2162, 10, -4 }
            },
            y {
              { -21908, 10, -4 },
              { 1585, 10, -3 },
              { -2861, 10, -3 },
              { 25122, 10, -4 },
              { 6676, 10, -4 },
              { -10385, 10, -4 },
              { -458, 10, -3 },
              { -32, 10, -3 },
              { 1731, 10, -4 },
              { -4029, 10, -4 },
              { -11596, 10, -4 },
              { 663, 10, -3 },
              { 10949, 10, -4 },
              { 18768, 10, -4 },
              { -14535, 10, -4 },
              { -22931, 10, -4 },
              { -948, 10, -3 },
              { 7267, 10, -4 },
              { -17583, 10, -4 },
              { 14031, 10, -4 },
              { 10026, 10, -4 },
              { -11059, 10, -4 },
              { -14998, 10, -4 },
              { 14116, 10, -4 },
              { 4966, 10, -4 },
              { -4773, 10, -4 },
              { 12612, 10, -4 },
              { -11147, 10, -4 },
              { 27675, 10, -4 },
              { -26257, 10, -4 },
              { 6922, 10, -4 },
              { -4391, 10, -4 },
              { 13357, 10, -4 },
              { -9706, 10, -4 },
              { 6747, 10, -4 },
              { -1794, 10, -4 },
              { 12631, 10, -4 },
              { -6202, 10, -4 },
              { 27681, 10, -4 },
              { -21055, 10, -4 },
              { 4265, 10, -4 },
              { 2318, 10, -4 },
              { 7782, 10, -4 },
              { -783, 10, -4 },
              { -12022, 10, -4 },
              { -66, 10, -3 },
              { -5281, 10, -4 },
              { 7294, 10, -4 },
              { -4791, 10, -4 },
              { -414, 10, -4 },
              { 13488, 10, -4 },
              { 19784, 10, -4 },
              { 2899, 10, -4 },
              { 21727, 10, -4 },
              { 16571, 10, -4 },
              { 27526, 10, -4 },
              { -18112, 10, -4 },
              { -22647, 10, -4 },
              { -6094, 10, -4 },
              { -26948, 10, -4 },
              { -20768, 10, -4 },
              { -30955, 10, -4 },
              { 2075, 10, -3 },
              { -21885, 10, -4 },
              { -19897, 10, -4 },
              { -7282, 10, -4 },
              { -22482, 10, -4 },
              { 7228, 10, -4 },
              { 18794, 10, -4 },
              { 22017, 10, -4 },
              { -2581, 10, -3 },
              { 19676, 10, -4 },
              { -5771, 10, -4 },
              { 6041, 10, -4 },
              { 33202, 10, -4 },
              { 30891, 10, -4 },
              { 31223, 10, -4 },
              { -30037, 10, -4 },
              { -30226, 10, -4 },
              { -30903, 10, -4 },
              { -3978, 10, -4 },
              { 6503, 10, -4 },
              { 24165, 10, -4 },
              { -20422, 10, -4 },
              { -4149, 10, -4 },
              { 9011, 10, -4 },
              { -6485, 10, -4 },
              { 13005, 10, -4 },
              { 31771, 10, -4 },
              { 31479, 10, -4 },
              { 31889, 10, -4 },
              { -25717, 10, -4 },
              { -25611, 10, -4 },
              { -24169, 10, -4 },
              { 18364, 10, -4 },
              { -11264, 10, -4 }
            },
            z {
              { 1719, 10, -4 },
              { 2274, 10, -4 },
              { -13188, 10, -4 },
              { -12393, 10, -4 },
              { 9045, 10, -4 },
              { 8797, 10, -4 },
              { 11462, 10, -4 },
              { 11527, 10, -4 },
              { -58, 10, -4 },
              { -136, 10, -4 },
              { -1364, 10, -4 },
              { -1094, 10, -4 },
              { 23069, 10, -4 },
              { 2452, 10, -4 },
              { 22698, 10, -4 },
              { 184, 10, -3 },
              { -7629, 10, -4 },
              { -7377, 10, -4 },
              { -7725, 10, -4 },
              { -7256, 10, -4 },
              { 19, 10, -4 },
              { -284, 10, -4 },
              { -16678, 10, -4 },
              { -16241, 10, -4 },
              { -59, 10, -4 },
              { -191, 10, -4 },
              { -5, 10, -3 },
              { -291, 10, -4 },
              { -304, 10, -4 },
              { -43, 10, -3 },
              { -131, 10, -4 },
              { -191, 10, -4 },
              { -134, 10, -4 },
              { -274, 10, -4 },
              { -219, 10, -4 },
              { -158, 10, -4 },
              { -45, 10, -4 },
              { -26, 10, -3 },
              { 41, 10, -4 },
              { -188, 10, -4 },
              { -17, 10, -3 },
              { -132, 10, -4 },
              { -83, 10, -4 },
              { -212, 10, -4 },
              { 18449, 10, -4 },
              { 16434, 10, -4 },
              { 16366, 10, -4 },
              { 18736, 10, -4 },
              { -8485, 10, -4 },
              { -842, 10, -3 },
              { 29631, 10, -4 },
              { 22624, 10, -4 },
              { 27886, 10, -4 },
              { 8115, 10, -4 },
              { -7805, 10, -4 },
              { 2019, 10, -4 },
              { 29168, 10, -4 },
              { 22004, 10, -4 },
              { 27759, 10, -4 },
              { 7397, 10, -4 },
              { -8354, 10, -4 },
              { 1163, 10, -4 },
              { -146, 10, -4 },
              { -757, 10, -4 },
              { -25433, 10, -4 },
              { -20943, 10, -4 },
              { -11441, 10, -4 },
              { -2072, 10, -3 },
              { -24856, 10, -4 },
              { -10774, 10, -4 },
              { -6688, 10, -4 },
              { -602, 10, -3 },
              { 682, 10, -4 },
              { 81, 10, -3 },
              { -869, 10, -4 },
              { -9018, 10, -4 },
              { 8729, 10, -4 },
              { -9536, 10, -4 },
              { 822, 10, -3 },
              { -46, 10, -4 },
              { -122, 10, -4 },
              { -53, 10, -4 },
              { 94, 10, -4 },
              { -519, 10, -4 },
              { -38, 10, -3 },
              { 24, 10, -4 },
              { -321, 10, -4 },
              { -3, 10, -3 },
              { 8999, 10, -4 },
              { 9, 10, -4 },
              { -8816, 10, -4 },
              { 8414, 10, -4 },
              { -9326, 10, -4 },
              { 465, 10, -4 },
              { 149, 10, -4 },
              { -491, 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 "0051EA4D00000030"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1168084, 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 { 71065, 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 {
                  "12013929 2 18407759256917327081",
                  "12559415 86 17313378998510890725",
                  "12559415 90 17489871527097007089",
                  "14251920 1 18410573993741392233",
                  "14251920 17 9151175350664989814",
                  "15343295 29 18410853262529329981",
                  "16728433 110 17418091053735465232",
                  "21026386 74 17531817983116131124",
                  "21057603 130 11527943453505314097",
                  "22082593 10 16630531739394175520",
                  "3092352 35 16805324427640912571",
                  "3991529 128 13262396661477783833",
                  "54131252 152 17917990599821114919",
                  "57303763 39 11819283274210213073",
                  "57828716 42 9583516526153490357",
                  "9663363 56 16774080686917311697"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 88202, 10, -2 },
                  { 10346, 10, -2 },
                  { 249, 10, -2 },
                  { 119, 10, -2 },
                  { 806, 10, -2 },
                  { 15, 10, -2 },
                  { 33, 10, -2 },
                  { 1313, 10, -2 },
                  { 641, 10, -2 },
                  { -171, 10, -2 },
                  { -45, 10, -2 },
                  { -2, 10, -1 },
                  { 11, 10, -2 },
                  { 581, 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 { 1808659, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 5065, 10, -1 }
              }
            }
          }
        },
        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 {
              48,
              10,
              19,
              18,
              49,
              34,
              2,
              22,
              1,
              38,
              51,
              46,
              33,
              32,
              53,
              29,
              28,
              24,
              4,
              26,
              30,
              52,
              5,
              39,
              42,
              3,
              45,
              43,
              17,
              11,
              21,
              35,
              41,
              27,
              16,
              20,
              44,
              8,
              40,
              36,
              50,
              12,
              15,
              25,
              31,
              9,
              23,
              37,
              6,
              14,
              47,
              13,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "54",
          "1 -0.68",
          "10 -0.14",
          "11 0.34",
          "12 0.34",
          "17 -0.12",
          "18 -0.12",
          "19 0.49",
          "2 -0.68",
          "20 0.49",
          "21 -0.15",
          "22 -0.15",
          "23 0.14",
          "24 0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.14",
          "28 -0.14",
          "29 0.14",
          "3 -0.57",
          "30 0.14",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.14",
          "38 -0.14",
          "39 0.14",
          "4 -0.57",
          "40 0.14",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "44 -0.15",
          "5 0.14",
          "6 0.14",
          "63 0.15",
          "64 0.15",
          "71 0.4",
          "72 0.4",
          "73 0.15",
          "74 0.15",
          "81 0.15",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.15",
          "86 0.15",
          "87 0.15",
          "88 0.15",
          "9 -0.14",
          "95 0.15",
          "96 0.15"
        }
      },
      {
        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 { 112, 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 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 29 hydrophobe",
          "1 3 acceptor",
          "1 30 hydrophobe",
          "1 39 hydrophobe",
          "1 4 acceptor",
          "1 40 hydrophobe",
          "3 5 13 14 hydrophobe",
          "3 6 15 16 hydrophobe",
          "6 5 7 9 11 17 19 rings",
          "6 6 8 10 12 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 9,
      bond-chiral-def 9,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 78
    }
  }
}