PC-Compounds ::= {
  {
    id {
      id cid 46903334
    },
    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
      },
      element {
        br,
        s,
        s,
        o,
        o,
        o,
        o,
        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,
        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,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        7,
        7,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        34,
        34,
        34
      },
      aid2 {
        28,
        5,
        6,
        11,
        19,
        8,
        9,
        12,
        26,
        14,
        20,
        21,
        56,
        31,
        34,
        15,
        17,
        16,
        24,
        14,
        15,
        18,
        35,
        16,
        36,
        37,
        38,
        39,
        40,
        21,
        22,
        41,
        42,
        43,
        44,
        20,
        23,
        25,
        45,
        46,
        47,
        48,
        49,
        27,
        50,
        51,
        52,
        53,
        28,
        54,
        29,
        30,
        28,
        55,
        31,
        57,
        32,
        58,
        33,
        33,
        59,
        60,
        61,
        62,
        63
      },
      order {
        single,
        double,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 14,
        top 15,
        bottom 18,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 4,
        top 13,
        bottom 16,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 11,
        top 22,
        bottom 21,
        below 41,
        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,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { 145, 10, -4 },
              { -43112, 10, -4 },
              { 29815, 10, -4 },
              { -12424, 10, -4 },
              { -49108, 10, -4 },
              { -51145, 10, -4 },
              { -52743, 10, -4 },
              { 26742, 10, -4 },
              { 33847, 10, -4 },
              { 56537, 10, -4 },
              { -35335, 10, -4 },
              { 16623, 10, -4 },
              { -12583, 10, -4 },
              { -5356, 10, -4 },
              { -27377, 10, -4 },
              { 9122, 10, -4 },
              { -44214, 10, -4 },
              { -11105, 10, -4 },
              { -30426, 10, -4 },
              { -17032, 10, -4 },
              { -48703, 10, -4 },
              { -56064, 10, -4 },
              { -3463, 10, -3 },
              { 18513, 10, -4 },
              { -7974, 10, -4 },
              { 4283, 10, -3 },
              { -25506, 10, -4 },
              { -1219, 10, -3 },
              { 4458, 10, -3 },
              { 5133, 10, -3 },
              { 54828, 10, -4 },
              { 61577, 10, -4 },
              { 63327, 10, -4 },
              { 6721, 10, -3 },
              { -7881, 10, -4 },
              { -5547, 10, -4 },
              { -28002, 10, -4 },
              { -31432, 10, -4 },
              { 13783, 10, -4 },
              { 9425, 10, -4 },
              { -38725, 10, -4 },
              { -747, 10, -4 },
              { -16959, 10, -4 },
              { -14395, 10, -4 },
              { -57512, 10, -4 },
              { -40585, 10, -4 },
              { -63372, 10, -4 },
              { -53194, 10, -4 },
              { -61473, 10, -4 },
              { -45033, 10, -4 },
              { 25832, 10, -4 },
              { 9194, 10, -4 },
              { 21878, 10, -4 },
              { 2409, 10, -4 },
              { -2899, 10, -3 },
              { -55405, 10, -4 },
              { 37997, 10, -4 },
              { 50155, 10, -4 },
              { 68187, 10, -4 },
              { 71481, 10, -4 },
              { 65701, 10, -4 },
              { 7695, 10, -3 },
              { 67104, 10, -4 }
            },
            y {
              { -53218, 10, -4 },
              { -5546, 10, -4 },
              { 22112, 10, -4 },
              { -3422, 10, -4 },
              { -7826, 10, -4 },
              { -6413, 10, -4 },
              { 30362, 10, -4 },
              { 28989, 10, -4 },
              { 29816, 10, -4 },
              { -8096, 10, -4 },
              { 9912, 10, -4 },
              { 11703, 10, -4 },
              { 1639, 10, -3 },
              { 3181, 10, -4 },
              { 13853, 10, -4 },
              { 5299, 10, -4 },
              { 21027, 10, -4 },
              { 27253, 10, -4 },
              { -17799, 10, -4 },
              { -15642, 10, -4 },
              { 1819, 10, -3 },
              { 22056, 10, -4 },
              { -30481, 10, -4 },
              { 2644, 10, -4 },
              { -2632, 10, -3 },
              { 10607, 10, -4 },
              { -40996, 10, -4 },
              { -38935, 10, -4 },
              { 5731, 10, -4 },
              { 6416, 10, -4 },
              { -3334, 10, -4 },
              { -2652, 10, -4 },
              { -7524, 10, -4 },
              { -17338, 10, -4 },
              { 20345, 10, -4 },
              { -3057, 10, -4 },
              { 6043, 10, -4 },
              { 22919, 10, -4 },
              { -4277, 10, -4 },
              { 11183, 10, -4 },
              { 30499, 10, -4 },
              { 3062, 10, -3 },
              { 36116, 10, -4 },
              { 2377, 10, -3 },
              { 11762, 10, -4 },
              { 14014, 10, -4 },
              { 14028, 10, -4 },
              { 22206, 10, -4 },
              { 31394, 10, -4 },
              { -32399, 10, -4 },
              { 6781, 10, -4 },
              { 1743, 10, -4 },
              { -727, 10, -3 },
              { -24723, 10, -4 },
              { -50766, 10, -4 },
              { 28218, 10, -4 },
              { 8847, 10, -4 },
              { 10069, 10, -4 },
              { -5913, 10, -4 },
              { -14538, 10, -4 },
              { -26567, 10, -4 },
              { -12753, 10, -4 },
              { -2008, 10, -3 }
            },
            z {
              { -3835, 10, -4 },
              { -18, 10, -4 },
              { -7189, 10, -4 },
              { 5859, 10, -4 },
              { 13005, 10, -4 },
              { -12084, 10, -4 },
              { 25154, 10, -4 },
              { 5216, 10, -4 },
              { -18809, 10, -4 },
              { 24564, 10, -4 },
              { 85, 10, -4 },
              { -11334, 10, -4 },
              { -8428, 10, -4 },
              { -4826, 10, -4 },
              { -12034, 10, -4 },
              { -407, 10, -4 },
              { 4691, 10, -4 },
              { 2287, 10, -4 },
              { -1421, 10, -4 },
              { 1771, 10, -4 },
              { 18987, 10, -4 },
              { -4808, 10, -4 },
              { -5637, 10, -4 },
              { -23009, 10, -4 },
              { 1191, 10, -4 },
              { -3741, 10, -4 },
              { -6465, 10, -4 },
              { -2985, 10, -4 },
              { 9211, 10, -4 },
              { -13977, 10, -4 },
              { 11928, 10, -4 },
              { -11262, 10, -4 },
              { 1691, 10, -4 },
              { 26628, 10, -4 },
              { -17536, 10, -4 },
              { -13871, 10, -4 },
              { -19699, 10, -4 },
              { -16658, 10, -4 },
              { 2181, 10, -4 },
              { 8811, 10, -4 },
              { 4469, 10, -4 },
              { 319, 10, -3 },
              { -379, 10, -4 },
              { 12128, 10, -4 },
              { 19507, 10, -4 },
              { 25036, 10, -4 },
              { -3405, 10, -4 },
              { -1536, 10, -3 },
              { -2854, 10, -4 },
              { -8144, 10, -4 },
              { -30002, 10, -4 },
              { -28652, 10, -4 },
              { -19845, 10, -4 },
              { 3991, 10, -4 },
              { -9714, 10, -4 },
              { 34259, 10, -4 },
              { 17278, 10, -4 },
              { -24138, 10, -4 },
              { -1924, 10, -3 },
              { 3097, 10, -4 },
              { 20926, 10, -4 },
              { 24611, 10, -4 },
              { 37228, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CBB02600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 103287, 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 { 55862, 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 {
                  "10319926 262 18202284714552413456",
                  "10622 236 18118953935180214998",
                  "11135926 11 18410851024735467405",
                  "12107183 9 18335133172861245048",
                  "12422481 6 18041000579246678695",
                  "12597179 24 18201442428373733191",
                  "12633257 1 18410014329881525548",
                  "13726171 33 17981919576608024412",
                  "14705955 166 17489301937509132160",
                  "14790565 3 18339651040338428069",
                  "14840074 17 17894631443989651270",
                  "14866123 147 18339365266184298447",
                  "15001296 14 18044085985321636530",
                  "15021287 119 17458345268758872620",
                  "15183329 4 18334576854252815884",
                  "15250474 111 18190173684657514526",
                  "15320294 125 18042390354040328202",
                  "15484559 13 15368889206324753838",
                  "15537594 2 17749109981121917080",
                  "16728300 4 17461425937331240032",
                  "17349148 13 18273220819678507876",
                  "17818456 19 18336829787843045164",
                  "17857418 61 18261103119493045926",
                  "19246450 95 18120361061087410600",
                  "19438510 23 16628857075842505889",
                  "20554085 129 18129932370184285865",
                  "20775438 99 15825191471376284775",
                  "21033648 29 17275377695497530008",
                  "21133410 171 17118840444010848430",
                  "21641784 216 9151173177448747102",
                  "21703447 108 17622439871590803944",
                  "21814621 53 16343709789664658902",
                  "229767 44 18336536166773194050",
                  "23516275 137 17972626324072895306",
                  "23522609 53 18043278827860143020",
                  "23559900 14 18129962091273305766",
                  "3383291 50 18341046401924784539",
                  "338550 245 18261112989328256118",
                  "3680242 22 18114741534846755098",
                  "44880168 125 18266448820843156078",
                  "5085150 59 18343011195102091871",
                  "5104073 3 18341051908209898072",
                  "513202 73 16733533915136581558",
                  "54039377 194 17169263738534122538",
                  "5912855 24 17754753932598550042",
                  "6058803 2 18117846718417585204",
                  "70251023 43 16967170601566038411",
                  "7226269 152 18059581264920653705"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6623, 10, -1 },
                  { 1543, 10, -2 },
                  { 523, 10, -2 },
                  { 188, 10, -2 },
                  { 1536, 10, -2 },
                  { 66, 10, -1 },
                  { -86, 10, -2 },
                  { -391, 10, -2 },
                  { -63, 10, -1 },
                  { -467, 10, -2 },
                  { 4, 10, -1 },
                  { 185, 10, -2 },
                  { -62, 10, -2 },
                  { -358, 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 { 1347315, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3903, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              84,
              114,
              10,
              105,
              187,
              212,
              145,
              75,
              122,
              130,
              215,
              183,
              213,
              138,
              172,
              55,
              188,
              120,
              164,
              159,
              20,
              38,
              129,
              140,
              152,
              91,
              196,
              98,
              62,
              49,
              137,
              173,
              52,
              86,
              180,
              190,
              192,
              161,
              181,
              131,
              63,
              163,
              211,
              87,
              44,
              107,
              199,
              112,
              148,
              216,
              146,
              174,
              175,
              124,
              205,
              58,
              214,
              8,
              155,
              110,
              65,
              70,
              9,
              206,
              89,
              177,
              154,
              116,
              166,
              82,
              18,
              97,
              90,
              94,
              59,
              127,
              17,
              162,
              170,
              153,
              115,
              6,
              185,
              83,
              167,
              19,
              113,
              219,
              125,
              103,
              81,
              108,
              47,
              80,
              71,
              104,
              102,
              200,
              156,
              204,
              32,
              42,
              111,
              5,
              197,
              51,
              207,
              25,
              118,
              101,
              179,
              149,
              121,
              222,
              30,
              95,
              142,
              143,
              139,
              36,
              209,
              3,
              48,
              220,
              35,
              217,
              72,
              22,
              99,
              93,
              176,
              64,
              221,
              117,
              16,
              88,
              11,
              77,
              208,
              57,
              184,
              210,
              133,
              60,
              132,
              203,
              136,
              157,
              189,
              158,
              68,
              134,
              50,
              151,
              202,
              109,
              46,
              28,
              79,
              56,
              182,
              33,
              141,
              78,
              100,
              119,
              40,
              85,
              53,
              168,
              92,
              7,
              198,
              178,
              147,
              21,
              195,
              186,
              171,
              1,
              69,
              144,
              73,
              76,
              160,
              24,
              194,
              218,
              31,
              66,
              123,
              135,
              106,
              26,
              43,
              191,
              34,
              201,
              169,
              165,
              96,
              14,
              12,
              4,
              128,
              193,
              41,
              27,
              54,
              15,
              61,
              126,
              13,
              45,
              67,
              74,
              37,
              39,
              150,
              23,
              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 {
          "39",
          "1 -0.11",
          "10 -0.36",
          "11 -0.85",
          "12 -0.85",
          "14 0.28",
          "15 0.36",
          "16 0.36",
          "17 0.36",
          "19 -0.01",
          "2 1.45",
          "20 0.08",
          "21 0.28",
          "23 -0.15",
          "24 0.36",
          "25 -0.15",
          "26 -0.01",
          "27 -0.15",
          "28 0.11",
          "29 -0.15",
          "3 1.45",
          "30 -0.15",
          "31 0.08",
          "32 -0.15",
          "33 -0.15",
          "34 0.28",
          "4 -0.36",
          "5 -0.65",
          "50 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.4",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.65",
          "60 0.15",
          "7 -0.68",
          "8 -0.65",
          "9 -0.65"
        }
      },
      {
        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 {
          "11",
          "1 1 hydrophobe",
          "1 10 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 acceptor",
          "6 19 20 23 25 27 28 rings",
          "6 26 29 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 1
    }
  }
}