PC-Compounds ::= {
  {
    id {
      id cid 6439004
    },
    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
      },
      element {
        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,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        21,
        71,
        31,
        80,
        4,
        5,
        12,
        16,
        7,
        8,
        18,
        10,
        14,
        33,
        9,
        11,
        15,
        23,
        10,
        34,
        35,
        11,
        20,
        13,
        17,
        36,
        37,
        38,
        19,
        19,
        39,
        40,
        21,
        25,
        26,
        24,
        27,
        41,
        22,
        42,
        43,
        44,
        45,
        46,
        20,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        22,
        54,
        55,
        56,
        57,
        58,
        59,
        28,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        29,
        72,
        73,
        30,
        74,
        31,
        32,
        75,
        76,
        77,
        78,
        79
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 12,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 7,
        bottom 8,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 10,
        bottom 14,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 9,
        top 11,
        bottom 15,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 13,
        bottom 17,
        below 36,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 24,
        bottom 27,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 1,
        top 22,
        bottom 13,
        below 54,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 29,
        ltop 28,
        lbottom 74,
        right 30,
        rtop 31,
        rbottom 32,
        parity same,
        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
        },
        conformers {
          {
            x {
              { -66522, 10, -4 },
              { 78313, 10, -4 },
              { 10914, 10, -4 },
              { -809, 10, -4 },
              { 23406, 10, -4 },
              { -28045, 10, -4 },
              { 239, 10, -3 },
              { -14124, 10, -4 },
              { -39725, 10, -4 },
              { 1769, 10, -3 },
              { -14393, 10, -4 },
              { 10964, 10, -4 },
              { -54246, 10, -4 },
              { 32538, 10, -4 },
              { -29247, 10, -4 },
              { 9434, 10, -4 },
              { -38751, 10, -4 },
              { -759, 10, -4 },
              { -289, 10, -3 },
              { -25085, 10, -4 },
              { -53852, 10, -4 },
              { -43135, 10, -4 },
              { -28112, 10, -4 },
              { 38192, 10, -4 },
              { -63667, 10, -4 },
              { -60728, 10, -4 },
              { 44063, 10, -4 },
              { 4595, 10, -3 },
              { 50649, 10, -4 },
              { 61993, 10, -4 },
              { 65894, 10, -4 },
              { 71698, 10, -4 },
              { 29578, 10, -4 },
              { -534, 10, -4 },
              { -2665, 10, -4 },
              { -37554, 10, -4 },
              { 19932, 10, -4 },
              { 21811, 10, -4 },
              { 17726, 10, -4 },
              { 13242, 10, -4 },
              { 27162, 10, -4 },
              { -22163, 10, -4 },
              { -26588, 10, -4 },
              { 9751, 10, -4 },
              { 17688, 10, -4 },
              { 182, 10, -4 },
              { -41176, 10, -4 },
              { -45838, 10, -4 },
              { -9404, 10, -4 },
              { 8008, 10, -4 },
              { -1432, 10, -4 },
              { -2987, 10, -4 },
              { -24533, 10, -4 },
              { -51909, 10, -4 },
              { -45508, 10, -4 },
              { -43203, 10, -4 },
              { -2796, 10, -3 },
              { -19266, 10, -4 },
              { -36682, 10, -4 },
              { 31613, 10, -4 },
              { 45478, 10, -4 },
              { -59513, 10, -4 },
              { -65392, 10, -4 },
              { -73507, 10, -4 },
              { -56423, 10, -4 },
              { -59983, 10, -4 },
              { -71438, 10, -4 },
              { 40629, 10, -4 },
              { 51584, 10, -4 },
              { 49091, 10, -4 },
              { -67584, 10, -4 },
              { 3958, 10, -3 },
              { 54357, 10, -4 },
              { 43813, 10, -4 },
              { 58423, 10, -4 },
              { 66951, 10, -4 },
              { 81115, 10, -4 },
              { 73864, 10, -4 },
              { 68183, 10, -4 },
              { 80572, 10, -4 }
            },
            y {
              { -25155, 10, -4 },
              { -35102, 10, -4 },
              { 11515, 10, -4 },
              { 19811, 10, -4 },
              { 20593, 10, -4 },
              { -881, 10, -3 },
              { 33847, 10, -4 },
              { 13131, 10, -4 },
              { 811, 10, -4 },
              { 34997, 10, -4 },
              { -1699, 10, -4 },
              { -2437, 10, -4 },
              { -5275, 10, -4 },
              { 17518, 10, -4 },
              { -21975, 10, -4 },
              { 9529, 10, -4 },
              { 14283, 10, -4 },
              { 20957, 10, -4 },
              { -8564, 10, -4 },
              { 20239, 10, -4 },
              { -18609, 10, -4 },
              { -28258, 10, -4 },
              { -12299, 10, -4 },
              { 3184, 10, -4 },
              { 4409, 10, -4 },
              { -7249, 10, -4 },
              { 27602, 10, -4 },
              { 124, 10, -4 },
              { -14157, 10, -4 },
              { -19165, 10, -4 },
              { -33694, 10, -4 },
              { -101, 10, -2 },
              { 20137, 10, -4 },
              { 34886, 10, -4 },
              { 41874, 10, -4 },
              { 3187, 10, -4 },
              { 4013, 10, -3 },
              { 4114, 10, -3 },
              { -9234, 10, -4 },
              { -2103, 10, -4 },
              { 18445, 10, -4 },
              { -29506, 10, -4 },
              { -20035, 10, -4 },
              { 19002, 10, -4 },
              { 3404, 10, -4 },
              { 4484, 10, -4 },
              { 13378, 10, -4 },
              { 21433, 10, -4 },
              { 26831, 10, -4 },
              { 26122, 10, -4 },
              { 11281, 10, -4 },
              { -19395, 10, -4 },
              { 31058, 10, -4 },
              { -16427, 10, -4 },
              { -31944, 10, -4 },
              { -37214, 10, -4 },
              { -3395, 10, -4 },
              { -1822, 10, -3 },
              { -18331, 10, -4 },
              { -4952, 10, -4 },
              { 264, 10, -3 },
              { 7043, 10, -4 },
              { 13689, 10, -4 },
              { -1, 10, -2 },
              { -15553, 10, -4 },
              { 175, 10, -3 },
              { -944, 10, -3 },
              { 37575, 10, -4 },
              { 24672, 10, -4 },
              { 28555, 10, -4 },
              { -29111, 10, -4 },
              { 1338, 10, -4 },
              { 6975, 10, -4 },
              { -21133, 10, -4 },
              { -39754, 10, -4 },
              { -3755, 10, -3 },
              { -9554, 10, -4 },
              { -1409, 10, -3 },
              { 133, 10, -4 },
              { -44558, 10, -4 }
            },
            z {
              { 8954, 10, -4 },
              { -634, 10, -3 },
              { -4626, 10, -4 },
              { 1581, 10, -4 },
              { -2862, 10, -4 },
              { -3287, 10, -4 },
              { -3902, 10, -4 },
              { -1812, 10, -4 },
              { 1063, 10, -4 },
              { -25, 10, -2 },
              { -833, 10, -4 },
              { 1837, 10, -4 },
              { 1489, 10, -4 },
              { 8971, 10, -4 },
              { 4883, 10, -4 },
              { -20156, 10, -4 },
              { -6409, 10, -4 },
              { 17144, 10, -4 },
              { 1318, 10, -4 },
              { -4984, 10, -4 },
              { 9471, 10, -4 },
              { 4545, 10, -4 },
              { -1838, 10, -3 },
              { 8518, 10, -4 },
              { 9191, 10, -4 },
              { -12381, 10, -4 },
              { 9397, 10, -4 },
              { -4325, 10, -4 },
              { -4543, 10, -4 },
              { 715, 10, -4 },
              { 428, 10, -4 },
              { 7834, 10, -4 },
              { -11932, 10, -4 },
              { -14413, 10, -4 },
              { 1588, 10, -4 },
              { 11635, 10, -4 },
              { 6904, 10, -4 },
              { -10582, 10, -4 },
              { -3447, 10, -4 },
              { 12511, 10, -4 },
              { 18448, 10, -4 },
              { 1216, 10, -4 },
              { 15365, 10, -4 },
              { -25635, 10, -4 },
              { -23985, 10, -4 },
              { -23065, 10, -4 },
              { -17037, 10, -4 },
              { -2108, 10, -4 },
              { 20522, 10, -4 },
              { 21086, 10, -4 },
              { 2221, 10, -3 },
              { 2015, 10, -4 },
              { -5792, 10, -4 },
              { 2005, 10, -3 },
              { -5496, 10, -4 },
              { 10892, 10, -4 },
              { -24745, 10, -4 },
              { -21064, 10, -4 },
              { -21338, 10, -4 },
              { 11302, 10, -4 },
              { 16766, 10, -4 },
              { 18982, 10, -4 },
              { 3647, 10, -4 },
              { 10923, 10, -4 },
              { -17966, 10, -4 },
              { -18555, 10, -4 },
              { -11459, 10, -4 },
              { 12305, 10, -4 },
              { 16808, 10, -4 },
              { -283, 10, -4 },
              { 14, 10, -3 },
              { -13139, 10, -4 },
              { -5771, 10, -4 },
              { -9364, 10, -4 },
              { -4802, 10, -4 },
              { 10621, 10, -4 },
              { 227, 10, -3 },
              { 17807, 10, -4 },
              { 9282, 10, -4 },
              { -6217, 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 "0062405C0000000A"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1281844, 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 { 60996, 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 {
                  "10050765 1 18410576154939156544",
                  "10411042 1 18409732846346210204",
                  "10533779 47 18190760807267738123",
                  "10554248 39 18189887790106638045",
                  "11135609 12 18409444821613101072",
                  "11135926 11 18195233650243651188",
                  "11456790 92 17988657298447973907",
                  "11578080 2 14260525521585674713",
                  "117089 54 18262808500108530466",
                  "11756154 67 18337957779905453982",
                  "11963148 33 17979633760278730470",
                  "12107183 9 18340778061458647377",
                  "12166972 35 17822018596959388118",
                  "12422481 6 17917996087612432071",
                  "12760667 363 18341891866051807655",
                  "13533116 47 18341893022073289144",
                  "13540713 4 18266158596875950260",
                  "13690498 29 18040715823015285124",
                  "13782708 43 18408322193954347174",
                  "13811026 1 18410567414326469307",
                  "13911987 19 13334737916377588009",
                  "14251764 30 18334857208243367394",
                  "14341114 176 18337391651243814393",
                  "14420673 8 18408889507958570603",
                  "14866123 147 18196939872523934377",
                  "14955137 171 18412545426822581569",
                  "15042514 8 18338517426522992620",
                  "15064986 96 18059587867061009903",
                  "15131766 46 15695429071822828872",
                  "16120349 21 18341058397635924225",
                  "17349148 13 17703799162348945217",
                  "17492 89 18338515351937243870",
                  "17980427 23 13470397894358610056",
                  "1813 80 17095795615798390253",
                  "18393751 57 16546059842934850945",
                  "21033650 10 16733259032987976444",
                  "21057603 238 17967533425005139055",
                  "21130935 74 18341897458711261131",
                  "21267235 1 18408326566241331184",
                  "21279426 13 18261103089338571589",
                  "21365058 113 17603874415797723413",
                  "21682296 61 18411983555032590891",
                  "23522609 53 18120409572421720085",
                  "23559900 14 18336260258158098649",
                  "23569917 315 18410296952374860767",
                  "23569943 247 18340202977653714523",
                  "24771750 20 17319589268240921252",
                  "3004659 81 18040436569243437358",
                  "32027 91 18410569626012885775",
                  "335352 9 18408885127434696949",
                  "3383291 50 18334292067672672130",
                  "3504750 166 18131347519190538991",
                  "3680242 22 18341344382782106169",
                  "4144715 1 18188494713042534267",
                  "465052 167 18343304764938218790",
                  "5104073 3 18202289125378624345",
                  "5718773 13 18410009918886730758",
                  "636775 8 18268720412193345230",
                  "6695519 79 17113846517483166328",
                  "70251023 43 18408042893096135128",
                  "7970288 3 18408885114381398922"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64681, 10, -2 },
                  { 1754, 10, -2 },
                  { 407, 10, -2 },
                  { 124, 10, -2 },
                  { 1163, 10, -2 },
                  { 14, 10, -2 },
                  { 22, 10, -2 },
                  { 1901, 10, -2 },
                  { -213, 10, -2 },
                  { 455, 10, -2 },
                  { -23, 10, -2 },
                  { -5, 10, -1 },
                  { -14, 10, -2 },
                  { 138, 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 { 1356622, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3645, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              10,
              1,
              24,
              3,
              18,
              22,
              19,
              9,
              4,
              12,
              8,
              20,
              17,
              15,
              21,
              23,
              13,
              11,
              2,
              7,
              16,
              14,
              5,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.68",
          "11 -0.14",
          "12 0.14",
          "17 0.14",
          "19 -0.29",
          "2 -0.68",
          "20 -0.29",
          "21 0.28",
          "28 0.14",
          "29 -0.29",
          "30 -0.28",
          "31 0.42",
          "32 0.14",
          "4 0.14",
          "52 0.15",
          "53 0.15",
          "6 0.14",
          "71 0.4",
          "74 0.15",
          "8 -0.14",
          "80 0.4"
        }
      },
      {
        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 { 68, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 27 hydrophobe",
          "1 32 hydrophobe",
          "3 13 25 26 hydrophobe",
          "4 14 24 28 29 hydrophobe",
          "5 3 4 5 7 10 rings",
          "6 3 4 8 11 12 19 rings",
          "6 6 8 9 11 17 20 rings",
          "6 6 9 13 15 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 7,
      atom-chiral-def 6,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}