PC-Compounds ::= {
  {
    id {
      id cid 18579402
    },
    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
      },
      element {
        s,
        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,
        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,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        20,
        22,
        10,
        14,
        12,
        15,
        18,
        25,
        30,
        24,
        11,
        18,
        19,
        20,
        21,
        23,
        24,
        43,
        12,
        13,
        13,
        16,
        17,
        32,
        15,
        33,
        34,
        35,
        36,
        17,
        37,
        38,
        20,
        21,
        39,
        40,
        24,
        41,
        42,
        26,
        27,
        28,
        29,
        28,
        44,
        29,
        45,
        46,
        47,
        31,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -42723, 10, -4 },
              { 21, 10, -1 },
              { 21652, 10, -4 },
              { -21954, 10, -4 },
              { 4498, 10, -3 },
              { -16266, 10, -4 },
              { -24858, 10, -4 },
              { -48633, 10, -4 },
              { -10543, 10, -4 },
              { 10202, 10, -4 },
              { -12782, 10, -4 },
              { 10484, 10, -4 },
              { -1388, 10, -4 },
              { 30901, 10, -4 },
              { 33445, 10, -4 },
              { -12583, 10, -4 },
              { -956, 10, -4 },
              { -27974, 10, -4 },
              { -33869, 10, -4 },
              { -40585, 10, -4 },
              { -44997, 10, -4 },
              { -33667, 10, -4 },
              { 3576, 10, -4 },
              { -19195, 10, -4 },
              { 31404, 10, -4 },
              { 10767, 10, -4 },
              { 103, 10, -2 },
              { 2468, 10, -3 },
              { 24214, 10, -4 },
              { 51251, 10, -4 },
              { 64117, 10, -4 },
              { -1042, 10, -4 },
              { 27475, 10, -4 },
              { 4006, 10, -3 },
              { 41386, 10, -4 },
              { 36466, 10, -4 },
              { -21349, 10, -4 },
              { -877, 10, -4 },
              { -31569, 10, -4 },
              { -51716, 10, -4 },
              { -34823, 10, -4 },
              { -3779, 10, -3 },
              { -14608, 10, -4 },
              { 5648, 10, -4 },
              { 5443, 10, -4 },
              { 2991, 10, -3 },
              { 2941, 10, -3 },
              { 53442, 10, -4 },
              { 44943, 10, -4 },
              { 70824, 10, -4 },
              { 62093, 10, -4 },
              { 6926, 10, -3 }
            },
            y {
              { -1771, 10, -3 },
              { 16887, 10, -4 },
              { 44598, 10, -4 },
              { 215, 10, -4 },
              { -23839, 10, -4 },
              { -32232, 10, -4 },
              { 14021, 10, -4 },
              { -1033, 10, -4 },
              { -27306, 10, -4 },
              { 23303, 10, -4 },
              { 21788, 10, -4 },
              { 36761, 10, -4 },
              { 15768, 10, -4 },
              { 26112, 10, -4 },
              { 36777, 10, -4 },
              { 35298, 10, -4 },
              { 42806, 10, -4 },
              { 3345, 10, -4 },
              { 17013, 10, -4 },
              { -4096, 10, -4 },
              { 9864, 10, -4 },
              { -30214, 10, -4 },
              { -2641, 10, -3 },
              { -30129, 10, -4 },
              { -24668, 10, -4 },
              { -23463, 10, -4 },
              { -28487, 10, -4 },
              { -22592, 10, -4 },
              { -27615, 10, -4 },
              { -14965, 10, -4 },
              { -9796, 10, -4 },
              { 5196, 10, -4 },
              { 30474, 10, -4 },
              { 20449, 10, -4 },
              { 43541, 10, -4 },
              { 32381, 10, -4 },
              { 40431, 10, -4 },
              { 53319, 10, -4 },
              { 25218, 10, -4 },
              { 12475, 10, -4 },
              { -286, 10, -2 },
              { -40089, 10, -4 },
              { -25657, 10, -4 },
              { -21878, 10, -4 },
              { -30808, 10, -4 },
              { -20551, 10, -4 },
              { -29239, 10, -4 },
              { -20379, 10, -4 },
              { -6264, 10, -4 },
              { -18094, 10, -4 },
              { -4458, 10, -4 },
              { -3031, 10, -4 }
            },
            z {
              { -11183, 10, -4 },
              { -10482, 10, -4 },
              { -2562, 10, -4 },
              { -14821, 10, -4 },
              { 2457, 10, -4 },
              { -17959, 10, -4 },
              { 4114, 10, -4 },
              { 8835, 10, -4 },
              { 4288, 10, -4 },
              { -5002, 10, -4 },
              { 2228, 10, -4 },
              { -1267, 10, -4 },
              { -3117, 10, -4 },
              { -1511, 10, -3 },
              { -4636, 10, -4 },
              { 5705, 10, -4 },
              { 3951, 10, -4 },
              { -4637, 10, -4 },
              { 1425, 10, -3 },
              { -745, 10, -4 },
              { 16192, 10, -4 },
              { -1777, 10, -4 },
              { 382, 10, -3 },
              { -6216, 10, -4 },
              { 2901, 10, -4 },
              { 15404, 10, -4 },
              { -8223, 10, -4 },
              { 14945, 10, -4 },
              { -8683, 10, -4 },
              { 11704, 10, -4 },
              { 5626, 10, -4 },
              { -5549, 10, -4 },
              { -24575, 10, -4 },
              { -17071, 10, -4 },
              { -7948, 10, -4 },
              { 4951, 10, -4 },
              { 9546, 10, -4 },
              { 6699, 10, -4 },
              { 2094, 10, -3 },
              { 24302, 10, -4 },
              { 8979, 10, -4 },
              { -4088, 10, -4 },
              { 13469, 10, -4 },
              { 24863, 10, -4 },
              { -17594, 10, -4 },
              { 24241, 10, -4 },
              { -18088, 10, -4 },
              { 20973, 10, -4 },
              { 13927, 10, -4 },
              { 316, 10, -3 },
              { -372, 10, -3 },
              { 1251, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "011B7FCA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 115954, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55868, 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 {
                  "10006869 2 18196946680701362299",
                  "10864689 126 17762902061670339756",
                  "1100329 8 18408604781464711546",
                  "11578080 2 17894897560849004087",
                  "12100795 323 17186156466381464913",
                  "12156800 1 16127001584396600747",
                  "12553582 1 18267877081329068149",
                  "13140716 1 18336833086288374458",
                  "14117953 113 18196373611487870285",
                  "14394314 77 18412267237575688312",
                  "14840074 17 18267589013466801304",
                  "15001296 14 18336266851043706796",
                  "15322534 239 17977674439189263124",
                  "15351339 4 18046901856169763434",
                  "16719943 64 17471849685604256016",
                  "17627616 140 18191587656178096672",
                  "18336668 15 18113052723324614350",
                  "20764821 26 18336556031175688376",
                  "20775438 99 13808156197144237446",
                  "21421861 104 18266199260992994417",
                  "21796203 349 17976017264760579488",
                  "25019877 29 17417800704254235983",
                  "3027735 51 17761782058257871939",
                  "3298306 158 18048304845744027511",
                  "373842 8 18264764553411699786",
                  "392239 28 18335698278993965090",
                  "437795 70 18126597607594688622",
                  "45266715 3 16760261191418383701",
                  "463206 1 18408892857811385584",
                  "469060 322 18268146462274635107",
                  "50677037 204 18340190926681447698",
                  "5282940 2 18337110193420449643",
                  "57676310 188 18117563053936507404",
                  "5895379 119 18273224079479642030",
                  "6287921 2 18272368624830511226"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59753, 10, -2 },
                  { 956, 10, -2 },
                  { 683, 10, -2 },
                  { 141, 10, -2 },
                  { 504, 10, -2 },
                  { 447, 10, -2 },
                  { 6, 10, -2 },
                  { -429, 10, -2 },
                  { 217, 10, -2 },
                  { 332, 10, -2 },
                  { -77, 10, -2 },
                  { -28, 10, -2 },
                  { -39, 10, -2 },
                  { -289, 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 { 1280617, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3301, 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,
              36,
              76,
              54,
              153,
              6,
              33,
              156,
              138,
              59,
              167,
              130,
              161,
              28,
              116,
              38,
              53,
              144,
              3,
              34,
              43,
              123,
              120,
              103,
              63,
              93,
              66,
              51,
              86,
              49,
              22,
              112,
              117,
              45,
              69,
              158,
              90,
              68,
              80,
              50,
              75,
              89,
              88,
              151,
              110,
              23,
              77,
              30,
              164,
              44,
              150,
              137,
              140,
              37,
              7,
              165,
              58,
              82,
              109,
              42,
              25,
              92,
              81,
              41,
              122,
              16,
              157,
              135,
              98,
              2,
              64,
              27,
              162,
              55,
              155,
              84,
              136,
              70,
              96,
              35,
              147,
              160,
              107,
              113,
              111,
              26,
              146,
              83,
              132,
              127,
              12,
              74,
              29,
              104,
              124,
              4,
              79,
              152,
              46,
              67,
              5,
              85,
              154,
              95,
              52,
              14,
              91,
              47,
              142,
              24,
              139,
              10,
              100,
              108,
              61,
              115,
              163,
              20,
              133,
              17,
              101,
              149,
              18,
              40,
              145,
              121,
              78,
              15,
              94,
              13,
              21,
              32,
              102,
              129,
              141,
              168,
              105,
              126,
              48,
              8,
              73,
              114,
              131,
              119,
              134,
              159,
              166,
              60,
              57,
              71,
              148,
              72,
              19,
              87,
              97,
              31,
              11,
              62,
              125,
              9,
              39,
              118,
              106,
              128,
              65,
              99,
              56,
              143
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.37",
          "10 0.08",
          "11 0.12",
          "12 0.08",
          "13 -0.15",
          "14 0.28",
          "15 0.28",
          "16 -0.15",
          "17 -0.15",
          "18 0.63",
          "19 -0.04",
          "2 -0.36",
          "20 0.59",
          "21 0.02",
          "22 0.29",
          "23 0.12",
          "24 0.57",
          "25 0.08",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.28",
          "32 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.36",
          "6 -0.57",
          "7 -0.29",
          "8 -0.62",
          "9 -0.55"
        }
      },
      {
        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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "6 10 11 12 13 16 17 rings",
          "6 2 3 10 12 14 15 rings",
          "6 23 25 26 27 28 29 rings",
          "6 7 8 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}