PC-Compounds ::= {
  {
    id {
      id cid 54635594
    },
    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
      },
      element {
        f,
        o,
        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,
        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,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37
      },
      aid2 {
        35,
        12,
        25,
        17,
        24,
        18,
        21,
        31,
        13,
        14,
        18,
        15,
        21,
        22,
        29,
        31,
        67,
        31,
        32,
        68,
        12,
        13,
        16,
        38,
        15,
        39,
        40,
        41,
        17,
        19,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        20,
        50,
        51,
        52,
        26,
        53,
        54,
        23,
        55,
        56,
        57,
        24,
        27,
        28,
        58,
        59,
        60,
        61,
        62,
        63,
        29,
        64,
        30,
        65,
        30,
        66,
        33,
        34,
        35,
        69,
        36,
        70,
        37,
        37,
        71,
        72
      },
      order {
        single,
        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,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 13,
        bottom 16,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 15,
        bottom 11,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 7,
        top 17,
        bottom 19,
        below 42,
        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
        },
        conformers {
          {
            x {
              { -82479, 10, -4 },
              { 43679, 10, -4 },
              { 20613, 10, -4 },
              { 71313, 10, -4 },
              { 7905, 10, -4 },
              { -41706, 10, -4 },
              { 51672, 10, -4 },
              { 10215, 10, -4 },
              { -34389, 10, -4 },
              { -56958, 10, -4 },
              { 39053, 10, -4 },
              { 33286, 10, -4 },
              { 45167, 10, -4 },
              { 43636, 10, -4 },
              { 21484, 10, -4 },
              { 49049, 10, -4 },
              { 30186, 10, -4 },
              { 65678, 10, -4 },
              { 41947, 10, -4 },
              { 74242, 10, -4 },
              { 5718, 10, -4 },
              { 4618, 10, -4 },
              { -825, 10, -4 },
              { 735, 10, -3 },
              { 41088, 10, -4 },
              { 88821, 10, -4 },
              { -147, 10, -2 },
              { 1368, 10, -4 },
              { -20539, 10, -4 },
              { -12535, 10, -4 },
              { -44152, 10, -4 },
              { -69384, 10, -4 },
              { -69815, 10, -4 },
              { -81203, 10, -4 },
              { -82065, 10, -4 },
              { -93452, 10, -4 },
              { -93884, 10, -4 },
              { 309, 10, -2 },
              { 29863, 10, -4 },
              { 5236, 10, -3 },
              { 37482, 10, -4 },
              { 4965, 10, -3 },
              { 17469, 10, -4 },
              { 24965, 10, -4 },
              { 44106, 10, -4 },
              { 53096, 10, -4 },
              { 57369, 10, -4 },
              { 27028, 10, -4 },
              { 31351, 10, -4 },
              { 36293, 10, -4 },
              { 36698, 10, -4 },
              { 51696, 10, -4 },
              { 72526, 10, -4 },
              { 71744, 10, -4 },
              { 4584, 10, -4 },
              { -5657, 10, -4 },
              { 10717, 10, -4 },
              { 49721, 10, -4 },
              { 3994, 10, -3 },
              { 32324, 10, -4 },
              { 91025, 10, -4 },
              { 95065, 10, -4 },
              { 9188, 10, -3 },
              { -20182, 10, -4 },
              { 7098, 10, -4 },
              { -1703, 10, -3 },
              { -37908, 10, -4 },
              { -57467, 10, -4 },
              { -61134, 10, -4 },
              { -81008, 10, -4 },
              { -102655, 10, -4 },
              { -103419, 10, -4 }
            },
            y {
              { -25771, 10, -4 },
              { -33622, 10, -4 },
              { 13603, 10, -4 },
              { 2113, 10, -3 },
              { -7601, 10, -4 },
              { -3776, 10, -4 },
              { 8658, 10, -4 },
              { -17215, 10, -4 },
              { 16382, 10, -4 },
              { 11477, 10, -4 },
              { -1088, 10, -3 },
              { -251, 10, -2 },
              { -4532, 10, -4 },
              { 21154, 10, -4 },
              { -25798, 10, -4 },
              { -11582, 10, -4 },
              { 21673, 10, -4 },
              { 10258, 10, -4 },
              { 24843, 10, -4 },
              { -2025, 10, -4 },
              { -7664, 10, -4 },
              { -18829, 10, -4 },
              { 4239, 10, -4 },
              { 14898, 10, -4 },
              { -47202, 10, -4 },
              { 1617, 10, -4 },
              { 4656, 10, -4 },
              { 25893, 10, -4 },
              { 15769, 10, -4 },
              { 26279, 10, -4 },
              { 688, 10, -3 },
              { 5044, 10, -4 },
              { -7437, 10, -4 },
              { 11178, 10, -4 },
              { -13782, 10, -4 },
              { 4832, 10, -4 },
              { -7648, 10, -4 },
              { -4515, 10, -4 },
              { -28869, 10, -4 },
              { -11524, 10, -4 },
              { -3284, 10, -4 },
              { 29159, 10, -4 },
              { -35972, 10, -4 },
              { -23457, 10, -4 },
              { -15314, 10, -4 },
              { -1711, 10, -4 },
              { -18335, 10, -4 },
              { 32162, 10, -4 },
              { 18301, 10, -4 },
              { 17233, 10, -4 },
              { 34396, 10, -4 },
              { 25817, 10, -4 },
              { -6093, 10, -4 },
              { -9587, 10, -4 },
              { -29447, 10, -4 },
              { -15186, 10, -4 },
              { -1325, 10, -3 },
              { -53094, 10, -4 },
              { -48592, 10, -4 },
              { -51017, 10, -4 },
              { 5783, 10, -4 },
              { -728, 10, -3 },
              { 8955, 10, -4 },
              { -3927, 10, -4 },
              { 34425, 10, -4 },
              { 34982, 10, -4 },
              { 24789, 10, -4 },
              { 20537, 10, -4 },
              { -12835, 10, -4 },
              { 20901, 10, -4 },
              { 9606, 10, -4 },
              { -12592, 10, -4 }
            },
            z {
              { 11489, 10, -4 },
              { -1233, 10, -4 },
              { 2486, 10, -4 },
              { -162, 10, -4 },
              { 21397, 10, -4 },
              { 419, 10, -3 },
              { 2098, 10, -4 },
              { 123, 10, -4 },
              { -5248, 10, -4 },
              { -4842, 10, -4 },
              { -8676, 10, -4 },
              { -6095, 10, -4 },
              { 4065, 10, -4 },
              { 3272, 10, -4 },
              { 3766, 10, -4 },
              { -20307, 10, -4 },
              { -4234, 10, -4 },
              { 1467, 10, -4 },
              { 18081, 10, -4 },
              { 3354, 10, -4 },
              { 9309, 10, -4 },
              { -13306, 10, -4 },
              { 3625, 10, -4 },
              { -516, 10, -4 },
              { -4397, 10, -4 },
              { 1992, 10, -4 },
              { 2322, 10, -4 },
              { -6628, 10, -4 },
              { -3682, 10, -4 },
              { -8222, 10, -4 },
              { -1373, 10, -4 },
              { -2746, 10, -4 },
              { 3468, 10, -4 },
              { -6901, 10, -4 },
              { 553, 10, -3 },
              { -4842, 10, -4 },
              { 1375, 10, -4 },
              { -12182, 10, -4 },
              { -15835, 10, -4 },
              { 8375, 10, -4 },
              { 11754, 10, -4 },
              { -122, 10, -3 },
              { 4341, 10, -4 },
              { 13892, 10, -4 },
              { -29348, 10, -4 },
              { -22732, 10, -4 },
              { -18129, 10, -4 },
              { -4291, 10, -4 },
              { -1459, 10, -3 },
              { 23557, 10, -4 },
              { 19136, 10, -4 },
              { 22982, 10, -4 },
              { 13372, 10, -4 },
              { -409, 10, -3 },
              { -15942, 10, -4 },
              { -13796, 10, -4 },
              { -20454, 10, -4 },
              { -1165, 10, -4 },
              { -15193, 10, -4 },
              { 893, 10, -4 },
              { -7898, 10, -4 },
              { 3316, 10, -4 },
              { 9529, 10, -4 },
              { 5925, 10, -4 },
              { -10089, 10, -4 },
              { -12954, 10, -4 },
              { -9761, 10, -4 },
              { -9431, 10, -4 },
              { 6963, 10, -4 },
              { -11758, 10, -4 },
              { -8078, 10, -4 },
              { 298, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341AC4A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1293166, 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 { 50797, 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 18193272997235332733",
                  "10580692 12 18335983087625368093",
                  "10653451 467 18334577987739411128",
                  "10674148 151 12247673864525257190",
                  "11135926 11 18340755023201142415",
                  "11719270 70 18408321120776837217",
                  "11963148 33 18261666056483262811",
                  "12522641 24 17846492660241236249",
                  "12522641 33 18409166631784971420",
                  "13402501 40 18410011027663552360",
                  "13617811 41 18260837003357206260",
                  "13811026 1 18408044013264771955",
                  "14118638 360 17988364775734332233",
                  "150020 25 18408605847012123023",
                  "15444296 7 18409450318743797487",
                  "15510794 2 18410011057875581373",
                  "15721738 202 18060420184066176417",
                  "15728490 51 18342174488407226815",
                  "15890870 6 18410858789967603996",
                  "16067689 302 18342177722686756758",
                  "18335252 98 18410012126462783311",
                  "18608769 82 18408882962132785036",
                  "19841028 212 18335981952503639219",
                  "20771845 171 18040726836366382590",
                  "21197605 99 18409449185405212718",
                  "21344244 246 18339644435090307026",
                  "22149856 69 18272093734555448425",
                  "24771750 20 17898302846406710397",
                  "335507 130 18411417341536728863",
                  "4093350 32 17418379077450326423",
                  "437795 51 18343018900014502933",
                  "45266715 3 18040435464656433242",
                  "57828716 16 14779842610584675465",
                  "59520757 100 17240772842734440867",
                  "59755656 215 18411136922853324236",
                  "6081469 158 9079125466515799736",
                  "6086070 43 16343415233098974147",
                  "6441014 3 17402612943981887151",
                  "9831232 110 18334296457455633517"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 7049, 10, -1 },
                  { 2727, 10, -2 },
                  { 368, 10, -2 },
                  { 116, 10, -2 },
                  { 5113, 10, -2 },
                  { 299, 10, -2 },
                  { 8, 10, -2 },
                  { 331, 10, -2 },
                  { 123, 10, -2 },
                  { -508, 10, -2 },
                  { -28, 10, -2 },
                  { -64, 10, -2 },
                  { 11, 10, -2 },
                  { 259, 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 { 1471703, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3992, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              140,
              39,
              146,
              92,
              167,
              17,
              97,
              84,
              115,
              129,
              82,
              150,
              63,
              152,
              131,
              81,
              148,
              157,
              42,
              177,
              138,
              119,
              114,
              130,
              91,
              141,
              35,
              123,
              133,
              125,
              43,
              22,
              25,
              139,
              112,
              127,
              124,
              21,
              165,
              38,
              105,
              121,
              46,
              142,
              162,
              78,
              113,
              120,
              79,
              172,
              47,
              168,
              27,
              107,
              62,
              103,
              80,
              174,
              169,
              111,
              147,
              6,
              76,
              31,
              60,
              176,
              85,
              110,
              71,
              158,
              33,
              154,
              116,
              122,
              83,
              55,
              100,
              32,
              117,
              161,
              77,
              57,
              68,
              160,
              128,
              86,
              23,
              26,
              170,
              159,
              87,
              135,
              72,
              144,
              58,
              54,
              52,
              93,
              153,
              118,
              149,
              151,
              41,
              18,
              37,
              126,
              109,
              69,
              134,
              96,
              20,
              106,
              164,
              48,
              143,
              171,
              56,
              70,
              10,
              94,
              89,
              34,
              16,
              74,
              50,
              173,
              51,
              24,
              175,
              145,
              132,
              66,
              95,
              28,
              155,
              75,
              99,
              30,
              101,
              102,
              29,
              136,
              44,
              166,
              156,
              108,
              13,
              49,
              7,
              8,
              73,
              40,
              59,
              65,
              64,
              137,
              61,
              67,
              163,
              9,
              12,
              36,
              2,
              98,
              104,
              11,
              53,
              90,
              88,
              45,
              15,
              19,
              14,
              5,
              4,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.19",
          "10 -0.55",
          "12 0.28",
          "13 0.3",
          "14 0.3",
          "15 0.3",
          "17 0.28",
          "18 0.57",
          "2 -0.56",
          "20 0.06",
          "21 0.54",
          "22 0.3",
          "23 0.09",
          "24 0.08",
          "25 0.28",
          "27 -0.15",
          "28 -0.15",
          "29 0.12",
          "3 -0.36",
          "30 -0.15",
          "31 0.69",
          "32 0.12",
          "33 -0.15",
          "34 -0.15",
          "35 0.19",
          "36 -0.15",
          "37 -0.15",
          "4 -0.57",
          "5 -0.57",
          "6 -0.57",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.37",
          "68 0.37",
          "69 0.15",
          "7 -0.66",
          "70 0.15",
          "71 0.15",
          "72 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 { 88, 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 {
          "10",
          "1 10 donor",
          "1 2 acceptor",
          "1 26 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 9 donor",
          "6 23 24 27 28 29 30 rings",
          "6 32 33 34 35 36 37 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      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 3
    }
  }
}