PC-Compounds ::= {
  {
    id {
      id cid 60187902
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        33,
        33
      },
      aid2 {
        10,
        14,
        8,
        20,
        19,
        27,
        33,
        29,
        33,
        9,
        11,
        15,
        16,
        19,
        47,
        17,
        10,
        12,
        34,
        11,
        35,
        36,
        37,
        13,
        38,
        39,
        14,
        40,
        41,
        16,
        42,
        17,
        43,
        44,
        45,
        46,
        18,
        20,
        48,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        49,
        28,
        50,
        30,
        51,
        31,
        52,
        29,
        29,
        53,
        32,
        54,
        32,
        55,
        56,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 12,
        bottom 10,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 11,
        bottom 9,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 16,
        bottom 13,
        below 42,
        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
        },
        conformers {
          {
            x {
              { -9721, 10, -4 },
              { 56309, 10, -4 },
              { -35768, 10, -4 },
              { -81522, 10, -4 },
              { -93102, 10, -4 },
              { 17814, 10, -4 },
              { -32207, 10, -4 },
              { 45257, 10, -4 },
              { 10911, 10, -4 },
              { -2403, 10, -4 },
              { 6591, 10, -4 },
              { 12444, 10, -4 },
              { 5039, 10, -4 },
              { -9437, 10, -4 },
              { 29587, 10, -4 },
              { -18351, 10, -4 },
              { 4147, 10, -3 },
              { 49675, 10, -4 },
              { -39935, 10, -4 },
              { 58842, 10, -4 },
              { -54072, 10, -4 },
              { 7006, 10, -3 },
              { -60533, 10, -4 },
              { -6083, 10, -3 },
              { 73483, 10, -4 },
              { 77547, 10, -4 },
              { -73661, 10, -4 },
              { -74124, 10, -4 },
              { -80274, 10, -4 },
              { 84394, 10, -4 },
              { 88458, 10, -4 },
              { 91882, 10, -4 },
              { -93823, 10, -4 },
              { 1313, 10, -3 },
              { -9177, 10, -4 },
              { 3845, 10, -4 },
              { 7488, 10, -4 },
              { 22984, 10, -4 },
              { 832, 10, -3 },
              { 532, 10, -3 },
              { 10367, 10, -4 },
              { -13538, 10, -4 },
              { 3234, 10, -3 },
              { 27929, 10, -4 },
              { -164, 10, -2 },
              { -16716, 10, -4 },
              { -36098, 10, -4 },
              { 48939, 10, -4 },
              { -55815, 10, -4 },
              { -55807, 10, -4 },
              { 67842, 10, -4 },
              { 75197, 10, -4 },
              { -79367, 10, -4 },
              { 87063, 10, -4 },
              { 94292, 10, -4 },
              { 100378, 10, -4 },
              { -96338, 10, -4 },
              { -101802, 10, -4 }
            },
            y {
              { -6392, 10, -4 },
              { -6115, 10, -4 },
              { -15295, 10, -4 },
              { 22598, 10, -4 },
              { 555, 10, -3 },
              { -16389, 10, -4 },
              { 763, 10, -3 },
              { -14529, 10, -4 },
              { -12925, 10, -4 },
              { -16819, 10, -4 },
              { -25466, 10, -4 },
              { 1621, 10, -4 },
              { 11003, 10, -4 },
              { 6669, 10, -4 },
              { -24406, 10, -4 },
              { 7179, 10, -4 },
              { -15835, 10, -4 },
              { -8546, 10, -4 },
              { -3822, 10, -4 },
              { -262, 10, -3 },
              { -1666, 10, -4 },
              { 609, 10, -3 },
              { 10219, 10, -4 },
              { -11613, 10, -4 },
              { 10222, 10, -4 },
              { 10429, 10, -4 },
              { 11769, 10, -4 },
              { -979, 10, -3 },
              { 2035, 10, -4 },
              { 18694, 10, -4 },
              { 189, 10, -2 },
              { 23033, 10, -4 },
              { 18589, 10, -4 },
              { -19495, 10, -4 },
              { -22622, 10, -4 },
              { -25522, 10, -4 },
              { -35868, 10, -4 },
              { 4522, 10, -4 },
              { 2907, 10, -4 },
              { 21223, 10, -4 },
              { 11113, 10, -4 },
              { 13439, 10, -4 },
              { -30166, 10, -4 },
              { -31866, 10, -4 },
              { 16309, 10, -4 },
              { -1413, 10, -4 },
              { 16791, 10, -4 },
              { -7787, 10, -4 },
              { 18034, 10, -4 },
              { -20851, 10, -4 },
              { 7012, 10, -4 },
              { 7431, 10, -4 },
              { -17429, 10, -4 },
              { 21914, 10, -4 },
              { 22282, 10, -4 },
              { 29629, 10, -4 },
              { 25953, 10, -4 },
              { 18503, 10, -4 }
            },
            z {
              { -7005, 10, -4 },
              { 12985, 10, -4 },
              { 7141, 10, -4 },
              { 3771, 10, -4 },
              { -872, 10, -3 },
              { -5944, 10, -4 },
              { 751, 10, -3 },
              { 13363, 10, -4 },
              { 6715, 10, -4 },
              { -142, 10, -4 },
              { -924, 10, -3 },
              { 10829, 10, -4 },
              { 1314, 10, -4 },
              { -1217, 10, -4 },
              { -2852, 10, -4 },
              { 11137, 10, -4 },
              { 617, 10, -4 },
              { -8163, 10, -4 },
              { 5774, 10, -4 },
              { 114, 10, -4 },
              { 1755, 10, -4 },
              { -1876, 10, -4 },
              { 5241, 10, -4 },
              { -5532, 10, -4 },
              { -14752, 10, -4 },
              { 9062, 10, -4 },
              { 1288, 10, -4 },
              { -9415, 10, -4 },
              { -5844, 10, -4 },
              { -16689, 10, -4 },
              { 7127, 10, -4 },
              { -5749, 10, -4 },
              { -2603, 10, -4 },
              { 15266, 10, -4 },
              { 6208, 10, -4 },
              { -19835, 10, -4 },
              { -5841, 10, -4 },
              { 11484, 10, -4 },
              { 20914, 10, -4 },
              { 5261, 10, -4 },
              { -8281, 10, -4 },
              { -8817, 10, -4 },
              { -118, 10, -2 },
              { 5053, 10, -4 },
              { 16862, 10, -4 },
              { 17722, 10, -4 },
              { 5555, 10, -4 },
              { -18913, 10, -4 },
              { 11086, 10, -4 },
              { -8299, 10, -4 },
              { -2347, 10, -3 },
              { 19243, 10, -4 },
              { -15041, 10, -4 },
              { -26712, 10, -4 },
              { 15641, 10, -4 },
              { -7256, 10, -4 },
              { -10322, 10, -4 },
              { 4912, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "039664FE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 792055, 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 { 66672, 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 {
                  "10029044 110 18333734602582170193",
                  "10429389 143 18259985989471799164",
                  "10533779 47 14707197800429380952",
                  "11146346 40 16056311860692434720",
                  "11315181 36 17988926661722365067",
                  "11374522 155 18189620613229809164",
                  "11386260 185 15769769191685828632",
                  "11456790 92 13695867034690339302",
                  "11578821 258 18335700504020062117",
                  "11607047 141 17532082796901174426",
                  "12089408 11 18413105044382527963",
                  "12592606 108 10015865383929994412",
                  "12664476 115 18260268539387501622",
                  "12758862 56 7997967951301583406",
                  "12838862 33 18340479054610134600",
                  "13383665 225 17916039991971122905",
                  "13553643 46 17095238129091180780",
                  "14216079 64 9007063461683374792",
                  "14444916 359 11815898955138122965",
                  "14537116 161 17703793639754414400",
                  "1454969 45 18272090487085372890",
                  "14675020 138 14634868639692817272",
                  "150020 25 17203609310975976502",
                  "15461852 350 16558457648819015717",
                  "15604295 49 18187359871520963269",
                  "15840311 113 18260551100437381438",
                  "15890870 6 18411984694106090700",
                  "16728433 281 18051968118769715001",
                  "16991971 28 15769773572162203161",
                  "1754911 235 18131072640745765196",
                  "17686467 74 18187645839032652717",
                  "17899979 19 18413111670905734001",
                  "1818759 1 12031788076146748613",
                  "195137 175 18343306942624151713",
                  "20105231 36 15985104128511723983",
                  "2026 5 10375603581231917692",
                  "21095086 128 11671779373452400517",
                  "21267235 1 9295290538646192482",
                  "21781051 124 11095879389317313924",
                  "21792938 703 15195279881143140989",
                  "21895431 317 10879721953106543436",
                  "23559900 14 18130777959466955371",
                  "23576562 1 17559666424899489897",
                  "24771293 8 18408888433905523549",
                  "335352 9 18273209808083480469",
                  "397638 26 13840270303250048097",
                  "3986486 107 16773530914936592728",
                  "4073 2 18408045096378201051",
                  "4169191 19 18410859845791320889",
                  "4403749 210 18334582382024465123",
                  "4516262 110 18335424595736580878",
                  "45377200 153 14692276396620911261",
                  "54039377 194 10087644801410050410",
                  "54583773 228 18341050821751405367",
                  "5937810 71 17988650636817281353"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63483, 10, -2 },
                  { 3424, 10, -2 },
                  { 24, 10, -1 },
                  { 118, 10, -2 },
                  { 1012, 10, -2 },
                  { 33, 10, -2 },
                  { -8, 10, -2 },
                  { -256, 10, -1 },
                  { -713, 10, -2 },
                  { -167, 10, -2 },
                  { -3, 10, -1 },
                  { -147, 10, -2 },
                  { -1, 10, -1 },
                  { -129, 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 { 1401226, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3407, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              136,
              38,
              95,
              105,
              126,
              39,
              134,
              114,
              100,
              89,
              130,
              31,
              121,
              122,
              90,
              115,
              77,
              93,
              81,
              92,
              43,
              82,
              24,
              88,
              103,
              125,
              50,
              23,
              75,
              110,
              127,
              55,
              48,
              18,
              76,
              61,
              109,
              91,
              78,
              135,
              9,
              8,
              87,
              5,
              119,
              12,
              98,
              129,
              83,
              123,
              107,
              137,
              60,
              102,
              74,
              97,
              36,
              27,
              26,
              67,
              19,
              45,
              79,
              113,
              53,
              101,
              99,
              71,
              17,
              6,
              108,
              42,
              124,
              51,
              132,
              120,
              63,
              117,
              7,
              29,
              58,
              30,
              133,
              72,
              69,
              84,
              65,
              37,
              62,
              68,
              4,
              64,
              22,
              20,
              40,
              35,
              10,
              73,
              52,
              116,
              96,
              54,
              56,
              106,
              44,
              111,
              33,
              28,
              25,
              59,
              46,
              2,
              49,
              3,
              118,
              15,
              11,
              94,
              104,
              128,
              112,
              32,
              86,
              47,
              80,
              14,
              70,
              131,
              57,
              16,
              41,
              85,
              13,
              66,
              34,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.54",
          "10 0.26",
          "11 0.21",
          "14 0.28",
          "15 0.45",
          "16 0.3",
          "17 0.11",
          "18 -0.15",
          "19 0.54",
          "2 -0.02",
          "20 0.09",
          "21 0.09",
          "22 0.05",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.56",
          "4 -0.36",
          "47 0.37",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.69",
          "7 -0.73",
          "8 -0.41",
          "9 0.21"
        }
      },
      {
        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 {
          "13",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 donor",
          "1 8 acceptor",
          "4 6 9 10 11 rings",
          "5 2 8 17 18 20 rings",
          "5 4 5 27 29 33 rings",
          "6 1 9 10 12 13 14 rings",
          "6 21 23 24 27 28 29 rings",
          "6 22 25 26 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}