PC-Compounds ::= {
  {
    id {
      id cid 50746460
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        10,
        14,
        30,
        8,
        9,
        10,
        11,
        12,
        14,
        21,
        41,
        18,
        30,
        46,
        13,
        14,
        35,
        11,
        16,
        12,
        17,
        15,
        36,
        37,
        38,
        18,
        22,
        19,
        39,
        20,
        40,
        23,
        20,
        42,
        43,
        24,
        27,
        25,
        44,
        26,
        45,
        28,
        29,
        26,
        47,
        48,
        31,
        49,
        32,
        50,
        51,
        52,
        53,
        33,
        32,
        54,
        55,
        34,
        56,
        57,
        58,
        59,
        60
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 13,
        bottom 14,
        below 35,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -10187, 10, -4 },
              { 21581, 10, -4 },
              { -19769, 10, -4 },
              { 256, 10, -4 },
              { -20972, 10, -4 },
              { 24358, 10, -4 },
              { -16681, 10, -4 },
              { 11206, 10, -4 },
              { -572, 10, -4 },
              { -9492, 10, -4 },
              { -11322, 10, -4 },
              { -20261, 10, -4 },
              { 5935, 10, -4 },
              { 19492, 10, -4 },
              { -30419, 10, -4 },
              { 8869, 10, -4 },
              { -12516, 10, -4 },
              { -28398, 10, -4 },
              { 7584, 10, -4 },
              { -3118, 10, -4 },
              { 32383, 10, -4 },
              { -42205, 10, -4 },
              { -38163, 10, -4 },
              { 36507, 10, -4 },
              { -51971, 10, -4 },
              { -4995, 10, -3 },
              { 36165, 10, -4 },
              { 44413, 10, -4 },
              { 32605, 10, -4 },
              { -13127, 10, -4 },
              { 44072, 10, -4 },
              { 48196, 10, -4 },
              { 564, 10, -4 },
              { 4935, 10, -4 },
              { 18206, 10, -4 },
              { 873, 10, -4 },
              { -1019, 10, -4 },
              { 14237, 10, -4 },
              { 17506, 10, -4 },
              { -20828, 10, -4 },
              { 2187, 10, -3 },
              { 14952, 10, -4 },
              { -4141, 10, -4 },
              { -43891, 10, -4 },
              { -37412, 10, -4 },
              { -9905, 10, -4 },
              { -61148, 10, -4 },
              { -57564, 10, -4 },
              { 33382, 10, -4 },
              { 4771, 10, -3 },
              { 21708, 10, -4 },
              { 36417, 10, -4 },
              { 36683, 10, -4 },
              { 47016, 10, -4 },
              { 54347, 10, -4 },
              { 7862, 10, -4 },
              { 218, 10, -4 },
              { -2092, 10, -4 },
              { 14825, 10, -4 },
              { 5474, 10, -4 }
            },
            y {
              { 5761, 10, -4 },
              { 6226, 10, -4 },
              { -42368, 10, -4 },
              { 20589, 10, -4 },
              { 14827, 10, -4 },
              { 6189, 10, -4 },
              { -19254, 10, -4 },
              { 23607, 10, -4 },
              { 27369, 10, -4 },
              { 114, 10, -2 },
              { 2441, 10, -3 },
              { 8459, 10, -4 },
              { 2876, 10, -3 },
              { 10926, 10, -4 },
              { -1935, 10, -4 },
              { 36955, 10, -4 },
              { 31051, 10, -4 },
              { -15254, 10, -4 },
              { 43501, 10, -4 },
              { 4056, 10, -3 },
              { -5254, 10, -4 },
              { 1833, 10, -4 },
              { -24805, 10, -4 },
              { -8714, 10, -4 },
              { -772, 10, -3 },
              { -21039, 10, -4 },
              { -13113, 10, -4 },
              { -20032, 10, -4 },
              { -482, 10, -4 },
              { -32121, 10, -4 },
              { -24433, 10, -4 },
              { -27892, 10, -4 },
              { -32092, 10, -4 },
              { -45915, 10, -4 },
              { 31101, 10, -4 },
              { 21197, 10, -4 },
              { 37091, 10, -4 },
              { 3248, 10, -3 },
              { 39872, 10, -4 },
              { 28787, 10, -4 },
              { 11512, 10, -4 },
              { 50894, 10, -4 },
              { 45632, 10, -4 },
              { 12181, 10, -4 },
              { -353, 10, -2 },
              { -11892, 10, -4 },
              { -4787, 10, -4 },
              { -28465, 10, -4 },
              { -1118, 10, -3 },
              { -22879, 10, -4 },
              { -237, 10, -4 },
              { 9737, 10, -4 },
              { -457, 10, -3 },
              { -3057, 10, -3 },
              { -36709, 10, -4 },
              { -28093, 10, -4 },
              { -25346, 10, -4 },
              { -50084, 10, -4 },
              { -45447, 10, -4 },
              { -52823, 10, -4 }
            },
            z {
              { 22216, 10, -4 },
              { 29819, 10, -4 },
              { -9268, 10, -4 },
              { 7558, 10, -4 },
              { -10125, 10, -4 },
              { 6515, 10, -4 },
              { -6127, 10, -4 },
              { 16707, 10, -4 },
              { -4911, 10, -4 },
              { 11359, 10, -4 },
              { -13365, 10, -4 },
              { 1124, 10, -4 },
              { 30009, 10, -4 },
              { 18671, 10, -4 },
              { 3975, 10, -4 },
              { -8936, 10, -4 },
              { -25657, 10, -4 },
              { 359, 10, -4 },
              { -212, 10, -2 },
              { -29563, 10, -4 },
              { 4295, 10, -4 },
              { 10414, 10, -4 },
              { 3183, 10, -4 },
              { -8573, 10, -4 },
              { 13237, 10, -4 },
              { 9621, 10, -4 },
              { 1518, 10, -3 },
              { -10556, 10, -4 },
              { -20418, 10, -4 },
              { -10433, 10, -4 },
              { 13198, 10, -4 },
              { 329, 10, -4 },
              { -17067, 10, -4 },
              { -2157, 10, -3 },
              { 13098, 10, -4 },
              { 36068, 10, -4 },
              { 28499, 10, -4 },
              { 36135, 10, -4 },
              { -3114, 10, -4 },
              { -32298, 10, -4 },
              { -1768, 10, -4 },
              { -24208, 10, -4 },
              { -39109, 10, -4 },
              { 13284, 10, -4 },
              { 742, 10, -4 },
              { -7957, 10, -4 },
              { 18251, 10, -4 },
              { 11826, 10, -4 },
              { 25435, 10, -4 },
              { -20513, 10, -4 },
              { -21505, 10, -4 },
              { -19437, 10, -4 },
              { -29729, 10, -4 },
              { 21663, 10, -4 },
              { -1214, 10, -4 },
              { -9934, 10, -4 },
              { -25698, 10, -4 },
              { -28859, 10, -4 },
              { -26231, 10, -4 },
              { -1309, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "0306545C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1193807, 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 { 55851, 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 {
                  "11513181 2 17344632775402710974",
                  "12156800 1 15368170112276629593",
                  "12633257 1 17918270978246613066",
                  "13383668 90 16739759195882773486",
                  "1361 2 17899712442410854044",
                  "13615921 28 16332160253650192422",
                  "14040221 299 17989213638336417662",
                  "14863182 85 17331953336033089633",
                  "150020 26 18270413813816713315",
                  "15324884 4 18191558987509156001",
                  "15444296 8 17387159515049715313",
                  "15664445 248 17896321500741363692",
                  "17974551 9 17131825525482714571",
                  "1813 80 18114176484253418913",
                  "20600515 1 18129118821367596908",
                  "20764821 26 17845070931909360158",
                  "20775530 9 18412823607786313854",
                  "3027735 51 17695337084263684076",
                  "3493558 16 10983846300850800468",
                  "469060 322 18122092847482173886",
                  "508706 21 17904203624686040958",
                  "5283178 26 18202562860744898935"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66217, 10, -2 },
                  { 822, 10, -2 },
                  { 638, 10, -2 },
                  { 291, 10, -2 },
                  { 86, 10, -2 },
                  { 65, 10, -2 },
                  { 23, 10, -2 },
                  { -924, 10, -2 },
                  { 281, 10, -2 },
                  { -57, 10, -2 },
                  { -513, 10, -2 },
                  { 99, 10, -2 },
                  { 225, 10, -2 },
                  { 101, 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 { 1440054, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 358, 10, 0 }
              }
            }
          }
        },
        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,
              82,
              48,
              61,
              107,
              58,
              46,
              133,
              29,
              47,
              53,
              118,
              33,
              141,
              109,
              137,
              70,
              85,
              140,
              113,
              35,
              115,
              95,
              123,
              130,
              9,
              117,
              43,
              126,
              121,
              88,
              101,
              79,
              97,
              108,
              111,
              14,
              21,
              64,
              68,
              132,
              62,
              28,
              69,
              44,
              127,
              55,
              84,
              74,
              26,
              11,
              5,
              56,
              131,
              59,
              110,
              96,
              138,
              122,
              31,
              52,
              45,
              72,
              139,
              124,
              27,
              90,
              75,
              93,
              60,
              104,
              114,
              116,
              129,
              99,
              102,
              6,
              42,
              25,
              19,
              94,
              105,
              119,
              77,
              63,
              71,
              81,
              22,
              91,
              30,
              136,
              128,
              100,
              39,
              23,
              40,
              38,
              49,
              120,
              134,
              125,
              18,
              24,
              106,
              76,
              13,
              65,
              20,
              57,
              51,
              17,
              41,
              142,
              8,
              67,
              37,
              112,
              103,
              10,
              32,
              92,
              2,
              87,
              16,
              3,
              98,
              34,
              83,
              7,
              66,
              86,
              89,
              4,
              73,
              54,
              135,
              12,
              78,
              15,
              50,
              80,
              36
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 -0.57",
          "10 0.63",
          "11 0.18",
          "12 0.36",
          "14 0.57",
          "15 0.09",
          "16 -0.15",
          "17 -0.15",
          "18 0.12",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.12",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.14",
          "3 -0.57",
          "30 0.57",
          "31 -0.15",
          "32 -0.15",
          "33 0.06",
          "39 0.15",
          "4 -0.48",
          "40 0.15",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.63",
          "50 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.55",
          "7 -0.55",
          "8 0.36",
          "9 0.12"
        }
      },
      {
        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 { 8, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 34 hydrophobe",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "6 15 18 22 23 25 26 rings",
          "6 21 24 27 28 31 32 rings",
          "6 4 5 9 10 11 12 rings",
          "6 9 11 16 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}