PC-Compounds ::= {
  {
    id {
      id cid 441298
    },
    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
      },
      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,
        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,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39
      },
      aid2 {
        10,
        15,
        59,
        13,
        16,
        6,
        7,
        11,
        12,
        10,
        13,
        16,
        9,
        14,
        40,
        9,
        10,
        15,
        17,
        41,
        42,
        19,
        43,
        44,
        45,
        46,
        47,
        18,
        22,
        48,
        49,
        18,
        20,
        23,
        50,
        51,
        21,
        24,
        52,
        53,
        25,
        26,
        54,
        29,
        55,
        56,
        27,
        57,
        28,
        58,
        30,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        31,
        32,
        34,
        35,
        33,
        67,
        36,
        37,
        68,
        69,
        70,
        71,
        72,
        73,
        38,
        39,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91
      },
      order {
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 11,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 13,
        bottom 10,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 14,
        bottom 9,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 15,
        below 17,
        parity clockwise,
        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,
          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91
        },
        conformers {
          {
            x {
              { 20053, 10, -4 },
              { 2736, 10, -3 },
              { -13078, 10, -4 },
              { -15838, 10, -4 },
              { -7844, 10, -4 },
              { -949, 10, -4 },
              { -917, 10, -4 },
              { 20844, 10, -4 },
              { 14501, 10, -4 },
              { 14038, 10, -4 },
              { -2294, 10, -3 },
              { -6919, 10, -4 },
              { -2963, 10, -4 },
              { -5926, 10, -4 },
              { 18242, 10, -4 },
              { -6781, 10, -4 },
              { 35874, 10, -4 },
              { 7595, 10, -4 },
              { -29591, 10, -4 },
              { -647, 10, -4 },
              { 504, 10, -3 },
              { 852, 10, -4 },
              { 37981, 10, -4 },
              { -44179, 10, -4 },
              { -10992, 10, -4 },
              { 5276, 10, -4 },
              { -3367, 10, -4 },
              { 48424, 10, -4 },
              { -4061, 10, -4 },
              { -54364, 10, -4 },
              { -1638, 10, -3 },
              { 3921, 10, -4 },
              { -1639, 10, -4 },
              { 59714, 10, -4 },
              { 49988, 10, -4 },
              { -68794, 10, -4 },
              { -51785, 10, -4 },
              { -1123, 10, -3 },
              { 11477, 10, -4 },
              { -3378, 10, -4 },
              { 19044, 10, -4 },
              { 1684, 10, -3 },
              { -24211, 10, -4 },
              { -28286, 10, -4 },
              { -7676, 10, -4 },
              { -14829, 10, -4 },
              { 267, 10, -3 },
              { -15808, 10, -4 },
              { -2083, 10, -4 },
              { 41013, 10, -4 },
              { 40222, 10, -4 },
              { -27903, 10, -4 },
              { -27413, 10, -4 },
              { 7432, 10, -4 },
              { 217, 10, -4 },
              { 14469, 10, -4 },
              { 10241, 10, -4 },
              { 30557, 10, -4 },
              { 23799, 10, -4 },
              { -46788, 10, -4 },
              { -656, 10, -3 },
              { -14985, 10, -4 },
              { -19472, 10, -4 },
              { -2645, 10, -4 },
              { 11049, 10, -4 },
              { 11818, 10, -4 },
              { -13817, 10, -4 },
              { -2403, 10, -3 },
              { -15084, 10, -4 },
              { -20171, 10, -4 },
              { 13183, 10, -4 },
              { -2342, 10, -4 },
              { 6554, 10, -4 },
              { 60356, 10, -4 },
              { 69313, 10, -4 },
              { 58795, 10, -4 },
              { 58955, 10, -4 },
              { 50851, 10, -4 },
              { 41408, 10, -4 },
              { -72626, 10, -4 },
              { -70138, 10, -4 },
              { -74841, 10, -4 },
              { -41279, 10, -4 },
              { -55164, 10, -4 },
              { -57353, 10, -4 },
              { -13877, 10, -4 },
              { -20492, 10, -4 },
              { -6743, 10, -4 },
              { 18357, 10, -4 },
              { 9897, 10, -4 },
              { 16355, 10, -4 }
            },
            y {
              { -2578, 10, -3 },
              { 18124, 10, -4 },
              { -3156, 10, -4 },
              { -32477, 10, -4 },
              { -9221, 10, -4 },
              { -13789, 10, -4 },
              { 3902, 10, -4 },
              { -2027, 10, -4 },
              { 2757, 10, -4 },
              { -15104, 10, -4 },
              { -6417, 10, -4 },
              { -20588, 10, -4 },
              { -3264, 10, -4 },
              { 8595, 10, -4 },
              { 7756, 10, -4 },
              { -27072, 10, -4 },
              { -4721, 10, -4 },
              { 7255, 10, -4 },
              { -2784, 10, -4 },
              { -33374, 10, -4 },
              { 16969, 10, -4 },
              { 21293, 10, -4 },
              { -13421, 10, -4 },
              { 77, 10, -4 },
              { -34609, 10, -4 },
              { -46988, 10, -4 },
              { 33905, 10, -4 },
              { -13305, 10, -4 },
              { 28062, 10, -4 },
              { -8729, 10, -4 },
              { 36503, 10, -4 },
              { 46304, 10, -4 },
              { 41309, 10, -4 },
              { -3531, 10, -4 },
              { -2234, 10, -3 },
              { -5202, 10, -4 },
              { -23423, 10, -4 },
              { 51978, 10, -4 },
              { 46534, 10, -4 },
              { 11981, 10, -4 },
              { 12436, 10, -4 },
              { -3959, 10, -4 },
              { 1941, 10, -4 },
              { -14817, 10, -4 },
              { -17081, 10, -4 },
              { -28093, 10, -4 },
              { -2585, 10, -3 },
              { 9934, 10, -4 },
              { 132, 10, -3 },
              { 4861, 10, -4 },
              { -9597, 10, -4 },
              { -9015, 10, -4 },
              { 7642, 10, -4 },
              { -26983, 10, -4 },
              { 11728, 10, -4 },
              { 20347, 10, -4 },
              { 20069, 10, -4 },
              { -21098, 10, -4 },
              { 25054, 10, -4 },
              { 10528, 10, -4 },
              { -39153, 10, -4 },
              { -24841, 10, -4 },
              { -4081, 10, -3 },
              { -54233, 10, -4 },
              { -50906, 10, -4 },
              { -4675, 10, -3 },
              { 2493, 10, -3 },
              { 39646, 10, -4 },
              { 44537, 10, -4 },
              { 27931, 10, -4 },
              { 43881, 10, -4 },
              { 5225, 10, -3 },
              { 5243, 10, -3 },
              { 626, 10, -4 },
              { -8509, 10, -4 },
              { 4722, 10, -4 },
              { -28532, 10, -4 },
              { -16433, 10, -4 },
              { -29046, 10, -4 },
              { -10292, 10, -4 },
              { 5566, 10, -4 },
              { -8188, 10, -4 },
              { -25957, 10, -4 },
              { -29044, 10, -4 },
              { -27019, 10, -4 },
              { 5851, 10, -3 },
              { 47668, 10, -4 },
              { 58054, 10, -4 },
              { 48431, 10, -4 },
              { 56028, 10, -4 },
              { 39995, 10, -4 }
            },
            z {
              { -5635, 10, -4 },
              { -13744, 10, -4 },
              { -255, 10, -2 },
              { -5589, 10, -4 },
              { 622, 10, -3 },
              { -7373, 10, -4 },
              { 11727, 10, -4 },
              { -956, 10, -4 },
              { 12235, 10, -4 },
              { -4672, 10, -4 },
              { 4043, 10, -4 },
              { 16783, 10, -4 },
              { -1846, 10, -3 },
              { 25478, 10, -4 },
              { -12335, 10, -4 },
              { -11938, 10, -4 },
              { 121, 10, -3 },
              { -20636, 10, -4 },
              { 17191, 10, -4 },
              { -24408, 10, -4 },
              { -31788, 10, -4 },
              { 29541, 10, -4 },
              { 13168, 10, -4 },
              { 15005, 10, -4 },
              { -35565, 10, -4 },
              { -20975, 10, -4 },
              { 27424, 10, -4 },
              { 21667, 10, -4 },
              { -27507, 10, -4 },
              { 14836, 10, -4 },
              { 20313, 10, -4 },
              { 31767, 10, -4 },
              { -27838, 10, -4 },
              { 19747, 10, -4 },
              { 33569, 10, -4 },
              { 12586, 10, -4 },
              { 1686, 10, -3 },
              { -23377, 10, -4 },
              { -33073, 10, -4 },
              { 4701, 10, -4 },
              { 1469, 10, -3 },
              { 20568, 10, -4 },
              { -2964, 10, -4 },
              { -44, 10, -3 },
              { 2709, 10, -3 },
              { 15956, 10, -4 },
              { 16259, 10, -4 },
              { 29424, 10, -4 },
              { 32788, 10, -4 },
              { 2523, 10, -4 },
              { -7609, 10, -4 },
              { 2596, 10, -3 },
              { 18677, 10, -4 },
              { -28135, 10, -4 },
              { -40149, 10, -4 },
              { -36135, 10, -4 },
              { 34942, 10, -4 },
              { 15256, 10, -4 },
              { -19493, 10, -4 },
              { 13249, 10, -4 },
              { -44489, 10, -4 },
              { -38423, 10, -4 },
              { -32452, 10, -4 },
              { -18741, 10, -4 },
              { -29418, 10, -4 },
              { -12236, 10, -4 },
              { -23799, 10, -4 },
              { 27484, 10, -4 },
              { 12971, 10, -4 },
              { 14731, 10, -4 },
              { 37081, 10, -4 },
              { 38493, 10, -4 },
              { 23084, 10, -4 },
              { 9662, 10, -4 },
              { 21544, 10, -4 },
              { 26882, 10, -4 },
              { 32522, 10, -4 },
              { 42745, 10, -4 },
              { 34711, 10, -4 },
              { 3683, 10, -4 },
              { 11124, 10, -4 },
              { 21208, 10, -4 },
              { 18464, 10, -4 },
              { 8086, 10, -4 },
              { 2558, 10, -3 },
              { -31752, 10, -4 },
              { -19434, 10, -4 },
              { -15452, 10, -4 },
              { -24772, 10, -4 },
              { -38325, 10, -4 },
              { -40323, 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 "0006BBD200000008"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1404091, 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 { 57213, 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 {
                  "10985338 15 17052490410674043731",
                  "11578080 2 17548372305872655948",
                  "12058002 1 17903681498333327899",
                  "12608794 3 17344596371280352970",
                  "12741549 16 18260260854910962945",
                  "14713325 29 17534603937901925930",
                  "15219462 58 17412750510034890044",
                  "15815584 197 17346607335593851705",
                  "22121540 332 17974255804236163977",
                  "23419403 2 17621881985203663702",
                  "3380486 77 17823439161191778187",
                  "3493558 16 17898031241718077393",
                  "394222 165 17757868827459714379",
                  "57527358 35 16813230108452702073"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77912, 10, -2 },
                  { 805, 10, -2 },
                  { 647, 10, -2 },
                  { 481, 10, -2 },
                  { 356, 10, -2 },
                  { 628, 10, -2 },
                  { 135, 10, -2 },
                  { -649, 10, -2 },
                  { -1026, 10, -2 },
                  { 1, 10, 0 },
                  { 473, 10, -2 },
                  { -1, 10, 0 },
                  { 312, 10, -2 },
                  { -11, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1603617, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4452, 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 {
              8,
              5,
              10,
              12,
              1,
              6,
              11,
              2,
              4,
              13,
              9,
              3,
              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 {
          "37",
          "1 -0.57",
          "10 0.45",
          "13 0.49",
          "14 0.14",
          "15 -0.06",
          "16 0.45",
          "17 0.14",
          "18 -0.12",
          "19 0.14",
          "2 -0.53",
          "20 0.06",
          "21 0.28",
          "22 -0.29",
          "23 -0.29",
          "24 -0.29",
          "27 -0.28",
          "28 -0.28",
          "29 -0.29",
          "3 -0.57",
          "30 -0.28",
          "31 0.14",
          "32 0.14",
          "33 -0.28",
          "34 0.14",
          "35 0.14",
          "36 0.14",
          "37 0.14",
          "38 0.14",
          "39 0.14",
          "4 -0.57",
          "57 0.15",
          "58 0.15",
          "59 0.45",
          "6 0.18",
          "60 0.15",
          "67 0.15",
          "8 0.2"
        }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 20 25 26 hydrophobe",
          "3 27 31 32 hydrophobe",
          "3 28 34 35 hydrophobe",
          "3 30 36 37 hydrophobe",
          "3 33 38 39 hydrophobe",
          "6 5 6 7 8 9 10 rings",
          "6 6 8 10 13 15 18 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}