PC-Compounds ::= {
  {
    id {
      id cid 24982399
    },
    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
      },
      element {
        s,
        f,
        o,
        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,
        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,
        1,
        1,
        1,
        2,
        3,
        3,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        29,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35
      },
      aid2 {
        4,
        5,
        10,
        20,
        36,
        23,
        26,
        23,
        27,
        30,
        15,
        16,
        17,
        24,
        25,
        27,
        28,
        29,
        30,
        31,
        61,
        14,
        15,
        37,
        38,
        16,
        39,
        40,
        41,
        42,
        43,
        44,
        18,
        19,
        21,
        23,
        22,
        45,
        21,
        22,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        27,
        54,
        55,
        30,
        56,
        57,
        58,
        59,
        60,
        32,
        33,
        34,
        62,
        35,
        63,
        36,
        64,
        36,
        65
      },
      order {
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 37389, 10, -4 },
              { 44057, 10, -4 },
              { -23157, 10, -4 },
              { 4585, 10, -3 },
              { 3547, 10, -3 },
              { -15022, 10, -4 },
              { -55142, 10, -4 },
              { -18606, 10, -4 },
              { -15711, 10, -4 },
              { 4335, 10, -3 },
              { -39119, 10, -4 },
              { -3315, 10, -4 },
              { -33577, 10, -4 },
              { -37567, 10, -4 },
              { -2191, 10, -3 },
              { -24154, 10, -4 },
              { -3407, 10, -4 },
              { -2139, 10, -4 },
              { 787, 10, -3 },
              { 21682, 10, -4 },
              { 10405, 10, -4 },
              { 20414, 10, -4 },
              { -13944, 10, -4 },
              { 48817, 10, -4 },
              { 3545, 10, -3 },
              { -34866, 10, -4 },
              { -43953, 10, -4 },
              { -26022, 10, -4 },
              { -4754, 10, -3 },
              { -15756, 10, -4 },
              { 8774, 10, -4 },
              { 20412, 10, -4 },
              { 9055, 10, -4 },
              { 3233, 10, -3 },
              { 20973, 10, -4 },
              { 32611, 10, -4 },
              { -41754, 10, -4 },
              { -30157, 10, -4 },
              { -43594, 10, -4 },
              { -43321, 10, -4 },
              { -15087, 10, -4 },
              { -25559, 10, -4 },
              { -25438, 10, -4 },
              { -1991, 10, -3 },
              { 7088, 10, -4 },
              { 11288, 10, -4 },
              { 2907, 10, -3 },
              { 55841, 10, -4 },
              { 40766, 10, -4 },
              { 54361, 10, -4 },
              { 31735, 10, -4 },
              { 41877, 10, -4 },
              { 27047, 10, -4 },
              { -32515, 10, -4 },
              { -40222, 10, -4 },
              { -26716, 10, -4 },
              { -22735, 10, -4 },
              { -42176, 10, -4 },
              { -49769, 10, -4 },
              { -56955, 10, -4 },
              { -2655, 10, -4 },
              { 20336, 10, -4 },
              { 481, 10, -4 },
              { 41397, 10, -4 },
              { 21212, 10, -4 }
            },
            y {
              { 8142, 10, -4 },
              { -29265, 10, -4 },
              { 5245, 10, -4 },
              { 3227, 10, -4 },
              { -334, 10, -4 },
              { 21467, 10, -4 },
              { -3036, 10, -4 },
              { -18549, 10, -4 },
              { 20919, 10, -4 },
              { 23538, 10, -4 },
              { -1953, 10, -3 },
              { -27253, 10, -4 },
              { 22281, 10, -4 },
              { 29273, 10, -4 },
              { 1343, 10, -3 },
              { 31991, 10, -4 },
              { 17917, 10, -4 },
              { 147, 10, -2 },
              { 18127, 10, -4 },
              { 11903, 10, -4 },
              { 11695, 10, -4 },
              { 15118, 10, -4 },
              { 14381, 10, -4 },
              { 32625, 10, -4 },
              { 30887, 10, -4 },
              { 4012, 10, -4 },
              { -6462, 10, -4 },
              { -23988, 10, -4 },
              { -29977, 10, -4 },
              { -22847, 10, -4 },
              { -27771, 10, -4 },
              { -32507, 10, -4 },
              { -23536, 10, -4 },
              { -33009, 10, -4 },
              { -2404, 10, -3 },
              { -28777, 10, -4 },
              { 16545, 10, -4 },
              { 29667, 10, -4 },
              { 22519, 10, -4 },
              { 38412, 10, -4 },
              { 11639, 10, -4 },
              { 3801, 10, -4 },
              { 32791, 10, -4 },
              { 41427, 10, -4 },
              { 20691, 10, -4 },
              { 9216, 10, -4 },
              { 15403, 10, -4 },
              { 27293, 10, -4 },
              { 36895, 10, -4 },
              { 40778, 10, -4 },
              { 24044, 10, -4 },
              { 38188, 10, -4 },
              { 36158, 10, -4 },
              { 1256, 10, -4 },
              { 1358, 10, -3 },
              { -34401, 10, -4 },
              { -17936, 10, -4 },
              { -3484, 10, -3 },
              { -37328, 10, -4 },
              { -25973, 10, -4 },
              { -30515, 10, -4 },
              { -35822, 10, -4 },
              { -19718, 10, -4 },
              { -3668, 10, -3 },
              { -20726, 10, -4 }
            },
            z {
              { -814, 10, -3 },
              { 20635, 10, -4 },
              { -9124, 10, -4 },
              { 2681, 10, -4 },
              { -19857, 10, -4 },
              { -23289, 10, -4 },
              { -6883, 10, -4 },
              { 7464, 10, -4 },
              { 1455, 10, -3 },
              { -13312, 10, -4 },
              { -101, 10, -2 },
              { -8101, 10, -4 },
              { 29782, 10, -4 },
              { 16903, 10, -4 },
              { 25453, 10, -4 },
              { 10131, 10, -4 },
              { 9113, 10, -4 },
              { -4401, 10, -4 },
              { 17319, 10, -4 },
              { -1502, 10, -4 },
              { -9709, 10, -4 },
              { 12012, 10, -4 },
              { -13401, 10, -4 },
              { -2916, 10, -4 },
              { -23516, 10, -4 },
              { -16909, 10, -4 },
              { -10826, 10, -4 },
              { -14787, 10, -4 },
              { -4403, 10, -4 },
              { -3664, 10, -4 },
              { -764, 10, -4 },
              { -6822, 10, -4 },
              { 12523, 10, -4 },
              { 408, 10, -4 },
              { 19755, 10, -4 },
              { 13697, 10, -4 },
              { 34233, 10, -4 },
              { 37133, 10, -4 },
              { 10709, 10, -4 },
              { 18622, 10, -4 },
              { 33823, 10, -4 },
              { 21729, 10, -4 },
              { -678, 10, -4 },
              { 13759, 10, -4 },
              { 27854, 10, -4 },
              { -20256, 10, -4 },
              { 1857, 10, -3 },
              { 3545, 10, -4 },
              { 3125, 10, -4 },
              { -7672, 10, -4 },
              { -31193, 10, -4 },
              { -28538, 10, -4 },
              { -18912, 10, -4 },
              { -27244, 10, -4 },
              { -1699, 10, -3 },
              { -18131, 10, -4 },
              { -23277, 10, -4 },
              { 3796, 10, -4 },
              { -12194, 10, -4 },
              { -56, 10, -3 },
              { -1772, 10, -3 },
              { -17173, 10, -4 },
              { 17884, 10, -4 },
              { -4309, 10, -4 },
              { 30095, 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 "017D337F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1033021, 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 { 50767, 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 {
                  "10190206 1 18268443480706016308",
                  "1100329 8 17840311017001632775",
                  "12035759 4 18413390946874538802",
                  "12156800 1 17632303328262910307",
                  "12422481 6 17831814163025548074",
                  "12788726 201 18059580242681136969",
                  "133893 2 18260832544605346712",
                  "13583140 156 17171245001354963795",
                  "14028597 1 18198922464267015139",
                  "140371 6 18270391669039486751",
                  "15001296 14 18412549794930818003",
                  "20905425 154 18337941359470463446",
                  "460360 51 18338517413611197225",
                  "469060 322 17605855826145176579",
                  "513532 50 17416106498727703327",
                  "5265222 85 17757548929774802100",
                  "5895379 119 18059013848317295190",
                  "6287921 2 17554330207091150106"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6823, 10, -1 },
                  { 935, 10, -2 },
                  { 54, 10, -1 },
                  { 249, 10, -2 },
                  { 48, 10, -2 },
                  { 195, 10, -2 },
                  { 68, 10, -2 },
                  { -61, 10, -2 },
                  { -178, 10, -2 },
                  { -182, 10, -2 },
                  { 95, 10, -2 },
                  { 49, 10, -2 },
                  { -125, 10, -2 },
                  { -464, 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 { 1424049, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3912, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              145,
              128,
              65,
              23,
              2,
              168,
              68,
              94,
              130,
              144,
              28,
              25,
              26,
              133,
              139,
              148,
              32,
              69,
              112,
              107,
              108,
              118,
              35,
              80,
              70,
              151,
              152,
              150,
              153,
              165,
              34,
              83,
              84,
              110,
              115,
              161,
              177,
              66,
              121,
              20,
              101,
              117,
              11,
              167,
              60,
              163,
              93,
              169,
              175,
              158,
              57,
              91,
              98,
              86,
              62,
              116,
              3,
              140,
              71,
              162,
              24,
              135,
              75,
              155,
              176,
              38,
              88,
              10,
              79,
              134,
              21,
              111,
              27,
              170,
              164,
              48,
              55,
              90,
              40,
              46,
              54,
              120,
              56,
              171,
              72,
              36,
              5,
              33,
              97,
              100,
              123,
              51,
              63,
              73,
              138,
              125,
              142,
              127,
              85,
              129,
              49,
              136,
              37,
              89,
              143,
              18,
              50,
              39,
              96,
              31,
              95,
              22,
              109,
              114,
              81,
              157,
              126,
              43,
              64,
              82,
              172,
              154,
              74,
              30,
              104,
              15,
              178,
              8,
              131,
              166,
              122,
              159,
              16,
              132,
              137,
              67,
              13,
              105,
              99,
              59,
              87,
              106,
              76,
              146,
              52,
              147,
              119,
              92,
              179,
              141,
              174,
              102,
              113,
              14,
              41,
              61,
              9,
              173,
              103,
              42,
              58,
              77,
              12,
              53,
              17,
              160,
              47,
              45,
              19,
              4,
              156,
              44,
              7,
              124,
              149,
              78,
              6,
              29
            }
          }
        }
      }
    },
    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 1.45",
          "10 -0.85",
          "11 -0.66",
          "12 -0.55",
          "15 0.37",
          "16 0.37",
          "17 0.1",
          "18 0.09",
          "19 -0.15",
          "2 -0.19",
          "20 -0.01",
          "21 -0.15",
          "22 -0.15",
          "23 0.63",
          "24 0.36",
          "25 0.36",
          "26 0.34",
          "27 0.57",
          "28 0.36",
          "29 0.3",
          "3 -0.43",
          "30 0.57",
          "31 0.12",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.19",
          "4 -0.65",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.65",
          "6 -0.57",
          "61 0.37",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "7 -0.57",
          "8 -0.57",
          "9 -0.84"
        }
      },
      {
        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 { 13, 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 {
          "10",
          "1 12 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 cation",
          "5 9 13 14 15 16 rings",
          "6 17 18 19 20 21 22 rings",
          "6 31 32 33 34 35 36 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 2
    }
  }
}