PC-Compounds ::= {
  {
    id {
      id cid 25455399
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        12,
        16,
        12,
        14,
        10,
        11,
        14,
        14,
        19,
        43,
        7,
        8,
        9,
        12,
        10,
        31,
        32,
        11,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        39,
        40,
        15,
        41,
        42,
        17,
        18,
        22,
        44,
        45,
        20,
        46,
        21,
        47,
        24,
        25,
        23,
        48,
        23,
        49,
        50,
        51,
        52,
        53,
        26,
        28,
        27,
        54,
        29,
        55,
        29,
        56,
        57,
        58,
        59,
        30,
        60,
        61,
        62
      },
      order {
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { -32126, 10, -4 },
              { -20888, 10, -4 },
              { 30138, 10, -4 },
              { 12378, 10, -4 },
              { 33969, 10, -4 },
              { -16021, 10, -4 },
              { -5808, 10, -4 },
              { -8965, 10, -4 },
              { -26848, 10, -4 },
              { 6344, 10, -4 },
              { 3092, 10, -4 },
              { -23102, 10, -4 },
              { -33804, 10, -4 },
              { 25925, 10, -4 },
              { -4438, 10, -3 },
              { -39601, 10, -4 },
              { -41072, 10, -4 },
              { -57472, 10, -4 },
              { 45497, 10, -4 },
              { -50857, 10, -4 },
              { -67256, 10, -4 },
              { -4911, 10, -3 },
              { -63949, 10, -4 },
              { 52586, 10, -4 },
              { 49729, 10, -4 },
              { 63905, 10, -4 },
              { 61048, 10, -4 },
              { 48274, 10, -4 },
              { 68136, 10, -4 },
              { 80237, 10, -4 },
              { -10154, 10, -4 },
              { -2247, 10, -4 },
              { -5439, 10, -4 },
              { -15809, 10, -4 },
              { -34243, 10, -4 },
              { -2228, 10, -3 },
              { 13348, 10, -4 },
              { 3694, 10, -4 },
              { -76, 10, -4 },
              { 8086, 10, -4 },
              { -26804, 10, -4 },
              { -38521, 10, -4 },
              { 31326, 10, -4 },
              { -32722, 10, -4 },
              { -45275, 10, -4 },
              { -30903, 10, -4 },
              { -60163, 10, -4 },
              { -4828, 10, -3 },
              { -77449, 10, -4 },
              { -5593, 10, -3 },
              { -43588, 10, -4 },
              { -55001, 10, -4 },
              { -71568, 10, -4 },
              { 44523, 10, -4 },
              { 69457, 10, -4 },
              { 64203, 10, -4 },
              { 38217, 10, -4 },
              { 48398, 10, -4 },
              { 54936, 10, -4 },
              { 77447, 10, -4 },
              { 876, 10, -2 },
              { 85174, 10, -4 }
            },
            y {
              { -24956, 10, -4 },
              { -21774, 10, -4 },
              { -18622, 10, -4 },
              { -15066, 10, -4 },
              { -7211, 10, -4 },
              { -7895, 10, -4 },
              { -1003, 10, -4 },
              { -13645, 10, -4 },
              { 2097, 10, -4 },
              { -9796, 10, -4 },
              { -22272, 10, -4 },
              { -18913, 10, -4 },
              { 8109, 10, -4 },
              { -13867, 10, -4 },
              { 1803, 10, -3 },
              { -35662, 10, -4 },
              { 31486, 10, -4 },
              { 13757, 10, -4 },
              { 577, 10, -4 },
              { 4067, 10, -3 },
              { 22939, 10, -4 },
              { -41282, 10, -4 },
              { 36396, 10, -4 },
              { 669, 10, -3 },
              { 2093, 10, -4 },
              { 1432, 10, -3 },
              { 9724, 10, -4 },
              { 5242, 10, -4 },
              { 15838, 10, -4 },
              { 23995, 10, -4 },
              { 1858, 10, -4 },
              { 8215, 10, -4 },
              { -5342, 10, -4 },
              { -19522, 10, -4 },
              { -2584, 10, -4 },
              { 10151, 10, -4 },
              { -377, 10, -3 },
              { -18413, 10, -4 },
              { -31297, 10, -4 },
              { -25594, 10, -4 },
              { 13423, 10, -4 },
              { 42, 10, -3 },
              { -7836, 10, -4 },
              { -43502, 10, -4 },
              { -31877, 10, -4 },
              { 34938, 10, -4 },
              { 3295, 10, -4 },
              { 51146, 10, -4 },
              { 19611, 10, -4 },
              { -33501, 10, -4 },
              { -44934, 10, -4 },
              { -49506, 10, -4 },
              { 43544, 10, -4 },
              { -2109, 10, -4 },
              { 19126, 10, -4 },
              { 10909, 10, -4 },
              { 934, 10, -3 },
              { -5286, 10, -4 },
              { 10624, 10, -4 },
              { 34492, 10, -4 },
              { 2332, 10, -3 },
              { 20484, 10, -4 }
            },
            z {
              { -2, 10, -1 },
              { 17932, 10, -4 },
              { -15635, 10, -4 },
              { -1241, 10, -4 },
              { 4185, 10, -4 },
              { -1245, 10, -4 },
              { 7977, 10, -4 },
              { -13656, 10, -4 },
              { -5505, 10, -4 },
              { 11088, 10, -4 },
              { -9974, 10, -4 },
              { 6243, 10, -4 },
              { 6653, 10, -4 },
              { -5058, 10, -4 },
              { 2538, 10, -4 },
              { 3862, 10, -4 },
              { 94, 10, -3 },
              { 329, 10, -4 },
              { 1485, 10, -4 },
              { -2868, 10, -4 },
              { -3479, 10, -4 },
              { -6489, 10, -4 },
              { -5077, 10, -4 },
              { 11827, 10, -4 },
              { -1172, 10, -3 },
              { 8964, 10, -4 },
              { -14582, 10, -4 },
              { 26061, 10, -4 },
              { -424, 10, -3 },
              { -7315, 10, -4 },
              { 17619, 10, -4 },
              { 3181, 10, -4 },
              { -19926, 10, -4 },
              { -19889, 10, -4 },
              { -1214, 10, -3 },
              { -11423, 10, -4 },
              { 16885, 10, -4 },
              { 17295, 10, -4 },
              { -4616, 10, -4 },
              { -19129, 10, -4 },
              { 13184, 10, -4 },
              { 12886, 10, -4 },
              { 13942, 10, -4 },
              { 722, 10, -3 },
              { 12437, 10, -4 },
              { 2608, 10, -4 },
              { 152, 10, -3 },
              { -4119, 10, -4 },
              { -5206, 10, -4 },
              { -10076, 10, -4 },
              { -15211, 10, -4 },
              { -2335, 10, -4 },
              { -8045, 10, -4 },
              { -2023, 10, -3 },
              { 16986, 10, -4 },
              { -24916, 10, -4 },
              { 27472, 10, -4 },
              { 29072, 10, -4 },
              { 32894, 10, -4 },
              { -8663, 10, -4 },
              { 767, 10, -4 },
              { -16441, 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 "01846B2700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 831066, 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 { 30447, 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 {
                  "10 15 18259991465750371649",
                  "10050765 1 18410856525370793998",
                  "11578080 2 18341335508862915742",
                  "12107183 9 18116984486943700730",
                  "12403259 118 18335700598212728286",
                  "12440610 7 18411990130770550927",
                  "12539765 74 17843686561339909173",
                  "12857493 111 18269269240014306041",
                  "12895837 130 18334863852193887956",
                  "13540713 4 18269574778970635791",
                  "13560911 23 17969216914524151680",
                  "13911987 19 16917069945301083247",
                  "14068700 686 18341618156561468414",
                  "14294032 229 18342742969767036791",
                  "14904525 67 18265900332029264148",
                  "14931854 50 17417816102313196472",
                  "15183329 4 16702302317277595232",
                  "15198563 99 17985812960356292287",
                  "15338160 23 18335140929456033159",
                  "15347591 1 18411139130556652894",
                  "1577012 14 18187363260238687192",
                  "16114785 44 18261121772853141483",
                  "16126227 98 18410859824670055217",
                  "17980427 23 17749393710376619334",
                  "18393751 57 18116155468335318489",
                  "19427546 20 18411138078194239135",
                  "1979834 28 14346082962750637672",
                  "20691028 202 18266458711483120605",
                  "21033648 144 18201729422704892545",
                  "21033648 29 18188503354585409057",
                  "21360443 126 18410569578995313293",
                  "21424621 283 18261393295983762521",
                  "21521721 280 18198630930877823913",
                  "22122407 14 17895769512024601124",
                  "23191077 185 18189325780756120803",
                  "23559900 14 17985830333140833486",
                  "23569914 152 16767902303721911508",
                  "249057 25 17677052481478376734",
                  "2747138 104 18123472949350310938",
                  "2748736 6 18335977563026145341",
                  "2838139 119 18199737081433204397",
                  "3918712 181 18335979753380877628",
                  "4258327 124 18261121781073732157",
                  "44249763 50 18131057273215441592",
                  "5104073 3 17676205767177987578",
                  "563151 97 18408881845705896111",
                  "5969126 39 18199179771605734663",
                  "6327066 14 18337107865727809325",
                  "6712543 237 14418429745632658625",
                  "7808743 9 18408601435811704217"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58982, 10, -2 },
                  { 2044, 10, -2 },
                  { 474, 10, -2 },
                  { 146, 10, -2 },
                  { 1948, 10, -2 },
                  { 21, 10, -2 },
                  { -49, 10, -2 },
                  { -2072, 10, -2 },
                  { 222, 10, -2 },
                  { -1153, 10, -2 },
                  { 81, 10, -2 },
                  { 219, 10, -2 },
                  { 25, 10, -2 },
                  { 43, 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 { 1241772, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3295, 10, -1 }
              }
            }
          }
        },
        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,
              145,
              108,
              51,
              106,
              142,
              147,
              62,
              9,
              97,
              100,
              82,
              40,
              168,
              167,
              121,
              76,
              131,
              135,
              88,
              122,
              169,
              158,
              173,
              83,
              164,
              136,
              152,
              53,
              133,
              170,
              134,
              91,
              107,
              27,
              73,
              110,
              119,
              37,
              93,
              72,
              38,
              68,
              129,
              22,
              179,
              59,
              118,
              78,
              85,
              24,
              71,
              130,
              79,
              161,
              13,
              39,
              155,
              111,
              137,
              65,
              178,
              149,
              144,
              31,
              181,
              102,
              63,
              125,
              146,
              148,
              180,
              77,
              105,
              14,
              165,
              182,
              89,
              120,
              175,
              18,
              70,
              109,
              115,
              55,
              172,
              151,
              16,
              126,
              36,
              95,
              160,
              98,
              139,
              60,
              4,
              176,
              92,
              141,
              132,
              143,
              86,
              48,
              124,
              23,
              57,
              54,
              46,
              17,
              174,
              123,
              159,
              45,
              117,
              140,
              34,
              56,
              20,
              74,
              10,
              41,
              19,
              114,
              112,
              171,
              43,
              75,
              153,
              67,
              138,
              84,
              104,
              90,
              99,
              32,
              87,
              30,
              64,
              128,
              154,
              61,
              49,
              26,
              163,
              35,
              103,
              66,
              101,
              81,
              21,
              52,
              29,
              58,
              96,
              177,
              11,
              28,
              69,
              162,
              8,
              6,
              156,
              12,
              25,
              15,
              47,
              157,
              44,
              42,
              94,
              50,
              80,
              5,
              127,
              2,
              166,
              3,
              113,
              7,
              150,
              116,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.43",
          "10 0.3",
          "11 0.3",
          "12 0.66",
          "13 0.14",
          "14 0.69",
          "15 -0.14",
          "16 0.28",
          "17 -0.15",
          "18 -0.15",
          "19 0.12",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.14",
          "29 -0.14",
          "3 -0.57",
          "30 0.14",
          "4 -0.66",
          "43 0.37",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.55",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 0.06"
        }
      },
      {
        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 { 102, 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "6 15 17 18 20 21 23 rings",
          "6 19 24 25 26 27 29 rings",
          "6 4 6 7 8 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}