PC-Compounds ::= {
  {
    id {
      id cid 46903266
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        33,
        33,
        34,
        35,
        35,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        41,
        41,
        42
      },
      aid2 {
        40,
        11,
        20,
        17,
        24,
        74,
        32,
        12,
        13,
        17,
        16,
        22,
        26,
        14,
        31,
        32,
        32,
        37,
        75,
        11,
        12,
        15,
        43,
        14,
        44,
        45,
        46,
        24,
        25,
        47,
        48,
        49,
        50,
        51,
        52,
        17,
        18,
        19,
        21,
        22,
        27,
        23,
        53,
        54,
        23,
        28,
        29,
        30,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        33,
        63,
        35,
        64,
        34,
        65,
        36,
        66,
        67,
        68,
        69,
        34,
        70,
        71,
        36,
        72,
        73,
        38,
        39,
        40,
        76,
        41,
        77,
        42,
        42,
        78,
        79
      },
      order {
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 15,
        bottom 12,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 14,
        bottom 10,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 6,
        top 25,
        bottom 24,
        below 47,
        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
        },
        conformers {
          {
            x {
              { 54267, 10, -4 },
              { 1692, 10, -4 },
              { -44715, 10, -4 },
              { -64618, 10, -4 },
              { 23327, 10, -4 },
              { -34385, 10, -4 },
              { -15397, 10, -4 },
              { 17932, 10, -4 },
              { 40136, 10, -4 },
              { -19085, 10, -4 },
              { -3869, 10, -4 },
              { -2229, 10, -3 },
              { -47232, 10, -4 },
              { 4008, 10, -4 },
              { -25376, 10, -4 },
              { -21484, 10, -4 },
              { -34351, 10, -4 },
              { -13378, 10, -4 },
              { -2279, 10, -4 },
              { 3654, 10, -4 },
              { -16483, 10, -4 },
              { -3774, 10, -4 },
              { -8698, 10, -4 },
              { -54876, 10, -4 },
              { -55343, 10, -4 },
              { -20765, 10, -4 },
              { 8874, 10, -4 },
              { -27633, 10, -4 },
              { 538, 10, -3 },
              { -12399, 10, -4 },
              { 22556, 10, -4 },
              { 26948, 10, -4 },
              { 18119, 10, -4 },
              { 16388, 10, -4 },
              { -31141, 10, -4 },
              { -23534, 10, -4 },
              { 50132, 10, -4 },
              { 47223, 10, -4 },
              { 6288, 10, -3 },
              { 57061, 10, -4 },
              { 72718, 10, -4 },
              { 6981, 10, -3 },
              { -23584, 10, -4 },
              { -2358, 10, -4 },
              { -23653, 10, -4 },
              { -13932, 10, -4 },
              { -45467, 10, -4 },
              { 378, 10, -4 },
              { 2987, 10, -4 },
              { -3628, 10, -3 },
              { -22118, 10, -4 },
              { -22695, 10, -4 },
              { 7899, 10, -4 },
              { 11399, 10, -4 },
              { -48186, 10, -4 },
              { -60079, 10, -4 },
              { -6414, 10, -3 },
              { -59055, 10, -4 },
              { -49421, 10, -4 },
              { -12814, 10, -4 },
              { -29013, 10, -4 },
              { -24262, 10, -4 },
              { 10371, 10, -4 },
              { -33697, 10, -4 },
              { 4056, 10, -4 },
              { -6574, 10, -4 },
              { 27636, 10, -4 },
              { 29392, 10, -4 },
              { 14055, 10, -4 },
              { 26737, 10, -4 },
              { 23678, 10, -4 },
              { -3979, 10, -3 },
              { -26228, 10, -4 },
              { -69179, 10, -4 },
              { 43024, 10, -4 },
              { 37452, 10, -4 },
              { 65279, 10, -4 },
              { 82643, 10, -4 },
              { 77467, 10, -4 }
            },
            y {
              { 22895, 10, -4 },
              { -10024, 10, -4 },
              { 14624, 10, -4 },
              { -22737, 10, -4 },
              { -9137, 10, -4 },
              { -4927, 10, -4 },
              { 21974, 10, -4 },
              { -30142, 10, -4 },
              { -22227, 10, -4 },
              { -21991, 10, -4 },
              { -23086, 10, -4 },
              { -13163, 10, -4 },
              { -11557, 10, -4 },
              { -29385, 10, -4 },
              { -35916, 10, -4 },
              { 14863, 10, -4 },
              { 8408, 10, -4 },
              { 15969, 10, -4 },
              { 24328, 10, -4 },
              { -6365, 10, -4 },
              { 9715, 10, -4 },
              { 27804, 10, -4 },
              { -806, 10, -4 },
              { -12397, 10, -4 },
              { -4192, 10, -4 },
              { 23625, 10, -4 },
              { 29371, 10, -4 },
              { 14419, 10, -4 },
              { 35915, 10, -4 },
              { -6311, 10, -4 },
              { -42381, 10, -4 },
              { -1949, 10, -3 },
              { 37493, 10, -4 },
              { 40685, 10, -4 },
              { 8761, 10, -4 },
              { -1607, 10, -4 },
              { -12958, 10, -4 },
              { 678, 10, -4 },
              { -17472, 10, -4 },
              { 9802, 10, -4 },
              { -8348, 10, -4 },
              { 5289, 10, -4 },
              { -17299, 10, -4 },
              { -29216, 10, -4 },
              { -19207, 10, -4 },
              { -6482, 10, -4 },
              { -21648, 10, -4 },
              { -39406, 10, -4 },
              { -23235, 10, -4 },
              { -35422, 10, -4 },
              { -42432, 10, -4 },
              { -40736, 10, -4 },
              { -14825, 10, -4 },
              { 1374, 10, -4 },
              { -1489, 10, -3 },
              { -3104, 10, -4 },
              { -10113, 10, -4 },
              { 5571, 10, -4 },
              { -2665, 10, -4 },
              { 21535, 10, -4 },
              { 16706, 10, -4 },
              { 33934, 10, -4 },
              { 27007, 10, -4 },
              { 22574, 10, -4 },
              { 38521, 10, -4 },
              { -14392, 10, -4 },
              { -48676, 10, -4 },
              { -39909, 10, -4 },
              { -47832, 10, -4 },
              { 41337, 10, -4 },
              { 47012, 10, -4 },
              { 12469, 10, -4 },
              { -6021, 10, -4 },
              { -23067, 10, -4 },
              { -31952, 10, -4 },
              { 4747, 10, -4 },
              { -28071, 10, -4 },
              { -11861, 10, -4 },
              { 12395, 10, -4 }
            },
            z {
              { -1662, 10, -4 },
              { -3045, 10, -4 },
              { 519, 10, -3 },
              { 1708, 10, -4 },
              { 16148, 10, -4 },
              { 12158, 10, -4 },
              { 15963, 10, -4 },
              { 7298, 10, -4 },
              { 6797, 10, -4 },
              { 1748, 10, -4 },
              { -1012, 10, -4 },
              { 14048, 10, -4 },
              { 14062, 10, -4 },
              { 10476, 10, -4 },
              { 3065, 10, -4 },
              { 5885, 10, -4 },
              { 7586, 10, -4 },
              { -5343, 10, -4 },
              { -1894, 10, -4 },
              { -16685, 10, -4 },
              { -18123, 10, -4 },
              { 11529, 10, -4 },
              { -23429, 10, -4 },
              { 868, 10, -4 },
              { 24645, 10, -4 },
              { 29341, 10, -4 },
              { -8925, 10, -4 },
              { -25278, 10, -4 },
              { 18336, 10, -4 },
              { -35835, 10, -4 },
              { 57, 10, -3 },
              { 10515, 10, -4 },
              { -2262, 10, -4 },
              { 11179, 10, -4 },
              { -37521, 10, -4 },
              { -42792, 10, -4 },
              { 2929, 10, -4 },
              { 2537, 10, -4 },
              { -493, 10, -4 },
              { -1276, 10, -4 },
              { -4308, 10, -4 },
              { -4697, 10, -4 },
              { -707, 10, -3 },
              { -1, 10, 0 },
              { 23098, 10, -4 },
              { 16244, 10, -4 },
              { 17954, 10, -4 },
              { 12978, 10, -4 },
              { 19489, 10, -4 },
              { 2563, 10, -4 },
              { -5115, 10, -4 },
              { 12518, 10, -4 },
              { -22231, 10, -4 },
              { -16887, 10, -4 },
              { -7435, 10, -4 },
              { -1635, 10, -4 },
              { 27421, 10, -4 },
              { 21423, 10, -4 },
              { 33739, 10, -4 },
              { 36548, 10, -4 },
              { 3111, 10, -3 },
              { 30335, 10, -4 },
              { -19422, 10, -4 },
              { -21389, 10, -4 },
              { 28783, 10, -4 },
              { -40206, 10, -4 },
              { 7931, 10, -4 },
              { -76, 10, -2 },
              { -3639, 10, -4 },
              { -7651, 10, -4 },
              { 16176, 10, -4 },
              { -4294, 10, -3 },
              { -52343, 10, -4 },
              { -6874, 10, -4 },
              { 6345, 10, -4 },
              { 4839, 10, -4 },
              { -231, 10, -4 },
              { -6974, 10, -4 },
              { -7666, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CBAFE200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1324888, 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 { 55914, 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 17458614627606090952",
                  "10290309 65 18114739322538216666",
                  "10305334 12 18127146181401351153",
                  "1100329 8 18268158723677686626",
                  "11136256 1 18270677568127742958",
                  "11578080 2 17459741524114384757",
                  "11607047 403 16054091727487973449",
                  "12156800 1 17839787808517920332",
                  "12677640 9 17908152318849884218",
                  "13383661 66 16684265168658753678",
                  "14068700 675 18271811250039818707",
                  "14279260 333 18268431240687922150",
                  "14395042 70 14831085075051041905",
                  "14840074 17 17845645937561603013",
                  "15968369 153 17917704721837891216",
                  "18336668 15 18113910372601591971",
                  "19611394 137 18043833054344746067",
                  "20764821 26 18339634638238094336",
                  "22223350 30 17755882044477516715",
                  "23419403 2 18115847699357422695",
                  "392239 28 18339375054060767042",
                  "469060 322 16877953723847423246",
                  "563151 248 17060060384289093231",
                  "57527293 21 17630895889698951359",
                  "9896288 288 17842569440220028000"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 81367, 10, -2 },
                  { 1279, 10, -2 },
                  { 492, 10, -2 },
                  { 309, 10, -2 },
                  { 1759, 10, -2 },
                  { 88, 10, -2 },
                  { -358, 10, -2 },
                  { -523, 10, -2 },
                  { 2, 10, 0 },
                  { 172, 10, -2 },
                  { 224, 10, -2 },
                  { -48, 10, -1 },
                  { 96, 10, -2 },
                  { 12, 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 { 1759502, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4474, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              86,
              23,
              14,
              140,
              84,
              43,
              38,
              29,
              100,
              9,
              90,
              108,
              71,
              121,
              80,
              118,
              36,
              39,
              70,
              98,
              120,
              22,
              62,
              58,
              15,
              47,
              78,
              124,
              59,
              138,
              115,
              52,
              27,
              31,
              41,
              17,
              85,
              48,
              16,
              11,
              13,
              91,
              2,
              96,
              44,
              8,
              103,
              93,
              34,
              54,
              143,
              73,
              32,
              131,
              83,
              79,
              45,
              102,
              69,
              37,
              123,
              67,
              60,
              82,
              128,
              129,
              33,
              142,
              26,
              63,
              132,
              7,
              74,
              109,
              139,
              25,
              21,
              112,
              72,
              133,
              104,
              68,
              3,
              61,
              35,
              42,
              122,
              5,
              110,
              114,
              65,
              92,
              12,
              24,
              99,
              51,
              55,
              53,
              88,
              46,
              136,
              20,
              119,
              6,
              101,
              56,
              40,
              125,
              137,
              106,
              126,
              28,
              116,
              97,
              10,
              127,
              117,
              75,
              66,
              57,
              64,
              49,
              18,
              95,
              87,
              30,
              4,
              94,
              141,
              81,
              130,
              19,
              107,
              105,
              76,
              50,
              135,
              134,
              111,
              89,
              77,
              113
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "52",
          "1 -0.19",
          "11 0.28",
          "12 0.3",
          "13 0.3",
          "14 0.3",
          "16 -0.24",
          "17 0.71",
          "18 -0.05",
          "2 -0.56",
          "20 0.42",
          "21 0.05",
          "22 -0.15",
          "23 -0.14",
          "24 0.28",
          "26 0.26",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.3",
          "32 0.69",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 0.12",
          "38 -0.15",
          "39 -0.15",
          "4 -0.68",
          "40 0.19",
          "41 -0.15",
          "42 -0.15",
          "5 -0.57",
          "6 -0.66",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 0.05",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.4",
          "75 0.37",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 -0.66",
          "9 -0.55"
        }
      },
      {
        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 { 82, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 cation",
          "1 9 donor",
          "5 7 16 18 19 22 rings",
          "6 19 22 27 29 33 34 rings",
          "6 21 23 28 30 35 36 rings",
          "6 37 38 39 40 41 42 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}