PC-Compounds ::= {
  {
    id {
      id cid 44246590
    },
    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 {
        cl,
        cl,
        n,
        n,
        n,
        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,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        39,
        39
      },
      aid2 {
        38,
        40,
        10,
        12,
        16,
        11,
        15,
        21,
        13,
        21,
        23,
        18,
        22,
        30,
        21,
        77,
        29,
        30,
        30,
        87,
        88,
        14,
        18,
        41,
        12,
        19,
        42,
        43,
        44,
        15,
        20,
        45,
        17,
        46,
        47,
        48,
        49,
        17,
        50,
        51,
        52,
        53,
        54,
        55,
        25,
        26,
        56,
        24,
        28,
        57,
        27,
        29,
        58,
        31,
        59,
        60,
        32,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        33,
        34,
        69,
        70,
        71,
        72,
        73,
        74,
        35,
        75,
        76,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        36,
        37,
        38,
        89,
        39,
        90,
        40,
        40,
        91
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        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,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 3,
        top 14,
        bottom 18,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 12,
        bottom 19,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 5,
        top 15,
        bottom 20,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 13,
        top 24,
        bottom 28,
        below 57,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 6,
        top 29,
        bottom 27,
        below 58,
        parity counterclockwise,
        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 {
              { 57377, 10, -4 },
              { 80184, 10, -4 },
              { -3003, 10, -3 },
              { -1316, 10, -3 },
              { 8528, 10, -4 },
              { -18739, 10, -4 },
              { -273, 10, -3 },
              { -13776, 10, -4 },
              { 108, 10, -4 },
              { -30576, 10, -4 },
              { -26916, 10, -4 },
              { -31624, 10, -4 },
              { 5514, 10, -4 },
              { -32953, 10, -4 },
              { -9901, 10, -4 },
              { -40789, 10, -4 },
              { -3959, 10, -3 },
              { -17858, 10, -4 },
              { -28475, 10, -4 },
              { 11608, 10, -4 },
              { -242, 10, -3 },
              { -28224, 10, -4 },
              { 21931, 10, -4 },
              { 7343, 10, -4 },
              { -41701, 10, -4 },
              { -27273, 10, -4 },
              { -24601, 10, -4 },
              { 7695, 10, -4 },
              { -26319, 10, -4 },
              { -10594, 10, -4 },
              { 24041, 10, -4 },
              { 11386, 10, -4 },
              { -33603, 10, -4 },
              { -9903, 10, -4 },
              { 38055, 10, -4 },
              { 41177, 10, -4 },
              { 47884, 10, -4 },
              { 54129, 10, -4 },
              { 60837, 10, -4 },
              { 63959, 10, -4 },
              { -39313, 10, -4 },
              { -33115, 10, -4 },
              { -25994, 10, -4 },
              { -42118, 10, -4 },
              { 9077, 10, -4 },
              { -39372, 10, -4 },
              { -23612, 10, -4 },
              { -14415, 10, -4 },
              { -13733, 10, -4 },
              { -39663, 10, -4 },
              { -50689, 10, -4 },
              { -33264, 10, -4 },
              { -49361, 10, -4 },
              { -16282, 10, -4 },
              { -9208, 10, -4 },
              { -20671, 10, -4 },
              { 22548, 10, -4 },
              { -38559, 10, -4 },
              { 24061, 10, -4 },
              { 29299, 10, -4 },
              { 12283, 10, -4 },
              { -3374, 10, -4 },
              { -5024, 10, -3 },
              { -41852, 10, -4 },
              { -43174, 10, -4 },
              { -33704, 10, -4 },
              { -17003, 10, -4 },
              { -30132, 10, -4 },
              { -26172, 10, -4 },
              { -2901, 10, -4 },
              { 13039, 10, -4 },
              { 10361, 10, -4 },
              { -25781, 10, -4 },
              { -34599, 10, -4 },
              { 16864, 10, -4 },
              { 21737, 10, -4 },
              { 654, 10, -3 },
              { 5705, 10, -4 },
              { 22058, 10, -4 },
              { 9413, 10, -4 },
              { -31345, 10, -4 },
              { -44161, 10, -4 },
              { -32323, 10, -4 },
              { -7437, 10, -4 },
              { -7561, 10, -4 },
              { -3088, 10, -4 },
              { 6281, 10, -4 },
              { 24, 10, -2 },
              { 33473, 10, -4 },
              { 45573, 10, -4 },
              { 68374, 10, -4 }
            },
            y {
              { 26961, 10, -4 },
              { 18429, 10, -4 },
              { -5243, 10, -4 },
              { -25185, 10, -4 },
              { -21058, 10, -4 },
              { 30476, 10, -4 },
              { -11602, 10, -4 },
              { 50861, 10, -4 },
              { 32274, 10, -4 },
              { 9375, 10, -4 },
              { -24297, 10, -4 },
              { -9779, 10, -4 },
              { -30334, 10, -4 },
              { 11229, 10, -4 },
              { -30802, 10, -4 },
              { -10264, 10, -4 },
              { -1685, 10, -4 },
              { 16377, 10, -4 },
              { -29788, 10, -4 },
              { -44032, 10, -4 },
              { -18605, 10, -4 },
              { 39038, 10, -4 },
              { -16055, 10, -4 },
              { -54626, 10, -4 },
              { -25227, 10, -4 },
              { -45029, 10, -4 },
              { 40578, 10, -4 },
              { -48726, 10, -4 },
              { 52187, 10, -4 },
              { 38133, 10, -4 },
              { -293, 10, -3 },
              { -51172, 10, -4 },
              { 50936, 10, -4 },
              { 44453, 10, -4 },
              { 2501, 10, -4 },
              { 11189, 10, -4 },
              { -1168, 10, -4 },
              { 16211, 10, -4 },
              { 3852, 10, -4 },
              { 12543, 10, -4 },
              { 13238, 10, -4 },
              { -30688, 10, -4 },
              { -3363, 10, -4 },
              { -8646, 10, -4 },
              { -26304, 10, -4 },
              { 19886, 10, -4 },
              { 12662, 10, -4 },
              { -40642, 10, -4 },
              { -24317, 10, -4 },
              { -20875, 10, -4 },
              { -8761, 10, -4 },
              { -6605, 10, -4 },
              { 182, 10, -4 },
              { 14902, 10, -4 },
              { 11684, 10, -4 },
              { -25724, 10, -4 },
              { -43266, 10, -4 },
              { 35576, 10, -4 },
              { -14735, 10, -4 },
              { -2339, 10, -3 },
              { -64082, 10, -4 },
              { -56793, 10, -4 },
              { -27945, 10, -4 },
              { -14419, 10, -4 },
              { -29922, 10, -4 },
              { -50022, 10, -4 },
              { -48234, 10, -4 },
              { -48575, 10, -4 },
              { 30992, 10, -4 },
              { -51177, 10, -4 },
              { -58034, 10, -4 },
              { -41759, 10, -4 },
              { 61232, 10, -4 },
              { 53548, 10, -4 },
              { 4599, 10, -4 },
              { -428, 10, -3 },
              { -7769, 10, -4 },
              { -42642, 10, -4 },
              { -4882, 10, -3 },
              { -59669, 10, -4 },
              { 61217, 10, -4 },
              { 48952, 10, -4 },
              { 50459, 10, -4 },
              { 53965, 10, -4 },
              { 45661, 10, -4 },
              { 36747, 10, -4 },
              { 37778, 10, -4 },
              { 22461, 10, -4 },
              { 14004, 10, -4 },
              { -7945, 10, -4 },
              { 884, 10, -4 }
            },
            z {
              { -23023, 10, -4 },
              { -171, 10, -3 },
              { 6712, 10, -4 },
              { -4667, 10, -4 },
              { -2324, 10, -4 },
              { 6299, 10, -4 },
              { -21458, 10, -4 },
              { 15248, 10, -4 },
              { 20437, 10, -4 },
              { 8122, 10, -4 },
              { -8942, 10, -4 },
              { -7053, 10, -4 },
              { 8602, 10, -4 },
              { 23125, 10, -4 },
              { 8397, 10, -4 },
              { 15294, 10, -4 },
              { 27779, 10, -4 },
              { 3506, 10, -4 },
              { -23362, 10, -4 },
              { 5813, 10, -4 },
              { -1056, 10, -3 },
              { -514, 10, -4 },
              { -4314, 10, -4 },
              { 16148, 10, -4 },
              { -29652, 10, -4 },
              { -24345, 10, -4 },
              { -15236, 10, -4 },
              { -8235, 10, -4 },
              { 7265, 10, -4 },
              { 14304, 10, -4 },
              { 322, 10, -3 },
              { 30409, 10, -4 },
              { -21958, 10, -4 },
              { -16802, 10, -4 },
              { 1844, 10, -4 },
              { -8612, 10, -4 },
              { 11035, 10, -4 },
              { -9875, 10, -4 },
              { 9771, 10, -4 },
              { -684, 10, -4 },
              { 2693, 10, -4 },
              { -251, 10, -3 },
              { -13906, 10, -4 },
              { -10022, 10, -4 },
              { 18143, 10, -4 },
              { 25093, 10, -4 },
              { 2869, 10, -3 },
              { 9709, 10, -4 },
              { 16344, 10, -4 },
              { 17716, 10, -4 },
              { 10797, 10, -4 },
              { 35263, 10, -4 },
              { 32346, 10, -4 },
              { -7225, 10, -4 },
              { 8294, 10, -4 },
              { -29875, 10, -4 },
              { 6111, 10, -4 },
              { 578, 10, -4 },
              { -14986, 10, -4 },
              { -844, 10, -4 },
              { 13536, 10, -4 },
              { 15812, 10, -4 },
              { -23356, 10, -4 },
              { -31376, 10, -4 },
              { -39444, 10, -4 },
              { -17029, 10, -4 },
              { -22761, 10, -4 },
              { -34309, 10, -4 },
              { -20337, 10, -4 },
              { -8734, 10, -4 },
              { -10519, 10, -4 },
              { -16214, 10, -4 },
              { 1186, 10, -4 },
              { 14332, 10, -4 },
              { -307, 10, -4 },
              { 13872, 10, -4 },
              { -23471, 10, -4 },
              { 34233, 10, -4 },
              { 31026, 10, -4 },
              { 37025, 10, -4 },
              { -18998, 10, -4 },
              { -19834, 10, -4 },
              { -32835, 10, -4 },
              { -11991, 10, -4 },
              { -27449, 10, -4 },
              { -13075, 10, -4 },
              { 26315, 10, -4 },
              { 19536, 10, -4 },
              { -15759, 10, -4 },
              { 1921, 10, -3 },
              { 17021, 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 "02A3263E00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1070415, 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 { 65973, 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 {
                  "10032420 55 18341878719299281360",
                  "10816530 145 17971188381769471316",
                  "12788726 201 18339354275473199122",
                  "13761468 95 18272101460885232404",
                  "14068700 675 17699845417483176415",
                  "15219462 58 17897747365976357595",
                  "15448158 71 18267305335488599816",
                  "17974551 9 16958191487028171299",
                  "19246450 95 18045759232272330434",
                  "19304152 47 18260841370953193688",
                  "20642791 239 18125416830859614631",
                  "21927370 108 18125162885868961771",
                  "25019877 29 16629703854325142775",
                  "3388396 114 18269820051625596318",
                  "50677037 204 18120658187305015620",
                  "5252454 2 18059297552191680955",
                  "6608658 132 18270677700896773286"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79205, 10, -2 },
                  { 1195, 10, -2 },
                  { 976, 10, -2 },
                  { 281, 10, -2 },
                  { 2982, 10, -2 },
                  { 191, 10, -2 },
                  { -25, 10, -2 },
                  { 716, 10, -2 },
                  { -24, 10, -1 },
                  { -836, 10, -2 },
                  { 36, 10, -2 },
                  { -291, 10, -2 },
                  { -101, 10, -2 },
                  { -342, 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 { 1618754, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4628, 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 {
              2,
              31,
              111,
              134,
              67,
              88,
              125,
              72,
              51,
              92,
              137,
              69,
              42,
              18,
              24,
              60,
              57,
              118,
              143,
              149,
              140,
              104,
              64,
              144,
              38,
              124,
              66,
              94,
              115,
              19,
              43,
              135,
              145,
              59,
              116,
              85,
              112,
              127,
              79,
              109,
              45,
              35,
              82,
              138,
              84,
              61,
              77,
              75,
              76,
              89,
              90,
              99,
              74,
              151,
              28,
              108,
              101,
              29,
              17,
              39,
              10,
              148,
              34,
              129,
              83,
              117,
              122,
              146,
              63,
              80,
              121,
              113,
              105,
              20,
              11,
              133,
              33,
              147,
              97,
              81,
              40,
              25,
              15,
              150,
              141,
              110,
              47,
              103,
              120,
              13,
              142,
              22,
              32,
              98,
              30,
              126,
              41,
              71,
              36,
              58,
              9,
              65,
              91,
              37,
              139,
              6,
              132,
              23,
              50,
              128,
              87,
              106,
              55,
              93,
              78,
              27,
              107,
              102,
              5,
              136,
              54,
              114,
              44,
              3,
              95,
              96,
              16,
              152,
              100,
              14,
              86,
              21,
              46,
              73,
              26,
              48,
              12,
              68,
              131,
              1,
              62,
              70,
              4,
              123,
              7,
              130,
              8,
              52,
              49,
              53,
              56,
              119
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.18",
          "10 0.27",
          "11 0.37",
          "12 0.27",
          "13 0.37",
          "15 0.37",
          "16 0.27",
          "18 0.37",
          "2 -0.18",
          "21 0.55",
          "22 0.37",
          "23 0.37",
          "29 0.25",
          "3 -0.81",
          "30 0.55",
          "31 0.14",
          "35 -0.14",
          "36 -0.15",
          "37 -0.15",
          "38 0.18",
          "39 -0.15",
          "4 -0.79",
          "40 0.18",
          "5 -0.79",
          "6 -0.79",
          "7 -0.85",
          "77 0.4",
          "8 -0.7",
          "87 0.4",
          "88 0.4",
          "89 0.15",
          "9 -0.85",
          "90 0.15",
          "91 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 { 144, 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 {
          "13",
          "1 28 hydrophobe",
          "1 3 cation",
          "1 32 hydrophobe",
          "1 7 donor",
          "1 9 donor",
          "3 19 25 26 hydrophobe",
          "3 27 33 34 hydrophobe",
          "4 4 5 7 21 cation",
          "4 6 8 9 30 cation",
          "5 3 10 14 16 17 rings",
          "5 4 5 13 15 21 rings",
          "5 6 8 22 29 30 rings",
          "6 35 36 37 38 39 40 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}