PC-Compounds ::= {
  {
    id {
      id cid 9106949
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        2,
        3,
        7,
        12,
        18,
        19,
        18,
        21,
        26,
        8,
        9,
        10,
        27,
        28,
        11,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        13,
        14,
        15,
        35,
        16,
        36,
        17,
        18,
        17,
        37,
        38,
        20,
        39,
        40,
        21,
        22,
        23,
        24,
        41,
        25,
        42,
        25,
        43,
        44,
        45,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 2827, 10, -3 },
              { 16415, 10, -4 },
              { 40822, 10, -4 },
              { -14332, 10, -4 },
              { -9533, 10, -4 },
              { -3313, 10, -3 },
              { 30797, 10, -4 },
              { 18849, 10, -4 },
              { 41563, 10, -4 },
              { 24427, 10, -4 },
              { 35128, 10, -4 },
              { 24308, 10, -4 },
              { 11099, 10, -4 },
              { 34498, 10, -4 },
              { 7978, 10, -4 },
              { 31376, 10, -4 },
              { 18116, 10, -4 },
              { -5846, 10, -4 },
              { -28267, 10, -4 },
              { -35428, 10, -4 },
              { -37522, 10, -4 },
              { -3998, 10, -3 },
              { -44205, 10, -4 },
              { -46665, 10, -4 },
              { -48777, 10, -4 },
              { -19962, 10, -4 },
              { 11455, 10, -4 },
              { 14178, 10, -4 },
              { 49523, 10, -4 },
              { 46116, 10, -4 },
              { 28955, 10, -4 },
              { 16777, 10, -4 },
              { 42333, 10, -4 },
              { 30498, 10, -4 },
              { 3367, 10, -4 },
              { 44871, 10, -4 },
              { 39268, 10, -4 },
              { 15903, 10, -4 },
              { -29925, 10, -4 },
              { -31776, 10, -4 },
              { -38375, 10, -4 },
              { -45893, 10, -4 },
              { -50218, 10, -4 },
              { -5398, 10, -3 },
              { -17141, 10, -4 },
              { -19833, 10, -4 },
              { -12667, 10, -4 }
            },
            y {
              { -9147, 10, -4 },
              { -13465, 10, -4 },
              { -7216, 10, -4 },
              { 1401, 10, -3 },
              { 34368, 10, -4 },
              { -7283, 10, -4 },
              { -19256, 10, -4 },
              { -23677, 10, -4 },
              { -15574, 10, -4 },
              { -27275, 10, -4 },
              { -16728, 10, -4 },
              { 605, 10, -3 },
              { 8854, 10, -4 },
              { 14864, 10, -4 },
              { 20854, 10, -4 },
              { 26864, 10, -4 },
              { 2986, 10, -3 },
              { 23983, 10, -4 },
              { 15936, 10, -4 },
              { 3855, 10, -4 },
              { -7206, 10, -4 },
              { 38, 10, -2 },
              { -18385, 10, -4 },
              { -7378, 10, -4 },
              { -18472, 10, -4 },
              { -12236, 10, -4 },
              { -15724, 10, -4 },
              { -32324, 10, -4 },
              { -23043, 10, -4 },
              { -5822, 10, -4 },
              { -3726, 10, -3 },
              { -27129, 10, -4 },
              { -19425, 10, -4 },
              { -7183, 10, -4 },
              { 1728, 10, -4 },
              { 12845, 10, -4 },
              { 33891, 10, -4 },
              { 39267, 10, -4 },
              { 17305, 10, -4 },
              { 2498, 10, -3 },
              { 12367, 10, -4 },
              { -27061, 10, -4 },
              { -7449, 10, -4 },
              { -27177, 10, -4 },
              { -9762, 10, -4 },
              { -23122, 10, -4 },
              { -7754, 10, -4 }
            },
            z {
              { -15925, 10, -4 },
              { -23108, 10, -4 },
              { -22963, 10, -4 },
              { 897, 10, -4 },
              { 10511, 10, -4 },
              { 19464, 10, -4 },
              { -2512, 10, -4 },
              { 5192, 10, -4 },
              { 7146, 10, -4 },
              { 1887, 10, -3 },
              { 20898, 10, -4 },
              { -7806, 10, -4 },
              { -4782, 10, -4 },
              { -464, 10, -3 },
              { 1608, 10, -4 },
              { 175, 10, -3 },
              { 4874, 10, -4 },
              { 4864, 10, -4 },
              { 3549, 10, -4 },
              { -1635, 10, -4 },
              { 6567, 10, -4 },
              { -14799, 10, -4 },
              { 1576, 10, -4 },
              { -1979, 10, -3 },
              { -11602, 10, -4 },
              { 21795, 10, -4 },
              { 6238, 10, -4 },
              { 398, 10, -4 },
              { 6091, 10, -4 },
              { 5622, 10, -4 },
              { 18643, 10, -4 },
              { 26683, 10, -4 },
              { 28669, 10, -4 },
              { 23684, 10, -4 },
              { -7468, 10, -4 },
              { -7116, 10, -4 },
              { 426, 10, -3 },
              { 9846, 10, -4 },
              { 14298, 10, -4 },
              { -1571, 10, -4 },
              { -2129, 10, -3 },
              { 7898, 10, -4 },
              { -30053, 10, -4 },
              { -15488, 10, -4 },
              { 32066, 10, -4 },
              { 20668, 10, -4 },
              { 15001, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "008AF60500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 676276, 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 { 35541, 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 {
                  "10090160 65 18194402423115289684",
                  "11578080 2 17677882440890681828",
                  "11991303 11 17467358150883418572",
                  "12363563 72 18412544288803726679",
                  "12553582 1 18340780229979008553",
                  "12788726 201 18124611785714349905",
                  "13083527 12 18339623586891868848",
                  "13224815 77 18413113861575710287",
                  "14251757 17 17821723962054955513",
                  "14848160 33 18412259566879219693",
                  "15003188 105 18336539525136848174",
                  "17134984 74 17911499198496733871",
                  "17809404 112 17914313711465132359",
                  "19026451 147 18340470253663294291",
                  "20645477 70 18342739666963534061",
                  "21315759 227 18115875277041964339",
                  "21315764 21 16588861244643116643",
                  "21315764 371 15338822210338134623",
                  "21421861 104 18340498776219224121",
                  "235170 7 17023471953163362005",
                  "23559900 14 18040710398302966620",
                  "238 59 18265898132055377202",
                  "25222932 49 18122620828086665327",
                  "463206 1 18338233898646775867",
                  "5081480 168 8357722731540490152",
                  "57527295 17 18333729113766258147",
                  "5895379 119 17846219981383946838",
                  "7471813 234 18335973173848916498",
                  "7808743 9 9150301273154188690"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50459, 10, -2 },
                  { 1009, 10, -2 },
                  { 369, 10, -2 },
                  { 211, 10, -2 },
                  { 815, 10, -2 },
                  { 145, 10, -2 },
                  { 35, 10, -2 },
                  { -502, 10, -2 },
                  { 263, 10, -2 },
                  { -257, 10, -2 },
                  { -161, 10, -2 },
                  { -23, 10, -2 },
                  { -127, 10, -2 },
                  { -72, 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 { 1063333, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 284, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              410,
              385,
              91,
              578,
              42,
              314,
              466,
              18,
              594,
              198,
              661,
              67,
              456,
              32,
              23,
              628,
              423,
              517,
              354,
              645,
              496,
              153,
              156,
              34,
              362,
              579,
              21,
              689,
              528,
              540,
              47,
              43,
              311,
              389,
              10,
              247,
              376,
              536,
              2,
              240,
              610,
              305,
              181,
              513,
              687,
              121,
              229,
              208,
              691,
              509,
              14,
              24,
              518,
              261,
              473,
              16,
              97,
              74,
              257,
              653,
              428,
              80,
              605,
              144,
              524,
              590,
              174,
              417,
              12,
              414,
              263,
              8,
              28,
              249,
              401,
              141,
              665,
              566,
              102,
              194,
              455,
              479,
              215,
              88,
              303,
              123,
              3,
              525,
              31,
              682,
              329,
              117,
              81,
              219,
              238,
              143,
              22,
              287,
              355,
              17,
              214,
              9,
              310,
              480,
              228,
              29,
              225,
              217,
              252,
              302,
              472,
              668,
              309,
              323,
              187,
              494,
              20,
              178,
              50,
              421,
              458,
              4,
              442,
              168,
              226,
              30,
              6,
              140,
              641,
              92,
              412,
              629,
              288,
              78,
              278,
              415,
              165,
              125,
              5,
              363,
              237,
              126,
              188,
              420,
              397,
              565,
              96,
              521,
              151,
              694,
              26,
              37,
              128,
              108,
              602,
              316,
              609,
              292,
              62,
              503,
              529,
              176,
              59,
              75,
              601,
              656,
              132,
              138,
              236,
              182,
              93,
              317,
              66,
              335,
              52,
              600,
              514,
              587,
              234,
              135,
              111,
              527,
              70,
              150,
              386,
              353,
              61,
              77,
              286,
              398,
              85,
              520,
              429,
              573,
              53,
              224,
              519,
              72
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 1.45",
          "12 -0.01",
          "13 -0.15",
          "14 -0.15",
          "15 0.09",
          "16 -0.15",
          "17 -0.15",
          "18 0.63",
          "19 0.42",
          "2 -0.65",
          "20 -0.14",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.28",
          "3 -0.65",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.43",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "6 -0.36",
          "7 -0.85",
          "8 0.36",
          "9 0.36"
        }
      },
      {
        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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 7 8 9 10 11 rings",
          "6 12 13 14 15 16 17 rings",
          "6 20 21 22 23 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}