PC-Compounds ::= {
  {
    id {
      id cid 49790960
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        8,
        11,
        14,
        26,
        31,
        28,
        32,
        14,
        20,
        39,
        11,
        17,
        21,
        29,
        30,
        9,
        12,
        14,
        10,
        33,
        34,
        11,
        13,
        35,
        36,
        37,
        15,
        16,
        18,
        19,
        17,
        38,
        40,
        22,
        41,
        23,
        42,
        24,
        25,
        22,
        23,
        43,
        44,
        26,
        45,
        27,
        46,
        28,
        28,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 12,
        below 14,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -2596, 10, -4 },
              { 20179, 10, -4 },
              { 53033, 10, -4 },
              { 69597, 10, -4 },
              { 20768, 10, -4 },
              { -23596, 10, -4 },
              { -4975, 10, -3 },
              { 1957, 10, -4 },
              { -8033, 10, -4 },
              { -19399, 10, -4 },
              { -1573, 10, -3 },
              { 3844, 10, -4 },
              { -32218, 10, -4 },
              { 15358, 10, -4 },
              { -36715, 10, -4 },
              { -40874, 10, -4 },
              { -36149, 10, -4 },
              { -35244, 10, -4 },
              { -42519, 10, -4 },
              { 33176, 10, -4 },
              { -45386, 10, -4 },
              { -3958, 10, -3 },
              { -46854, 10, -4 },
              { 37092, 10, -4 },
              { 41487, 10, -4 },
              { 4932, 10, -3 },
              { 53716, 10, -4 },
              { 57632, 10, -4 },
              { -55724, 10, -4 },
              { -48247, 10, -4 },
              { 43967, 10, -4 },
              { 77488, 10, -4 },
              { -10623, 10, -4 },
              { -4507, 10, -4 },
              { -5417, 10, -4 },
              { 11467, 10, -4 },
              { 6801, 10, -4 },
              { -51102, 10, -4 },
              { 1534, 10, -3 },
              { -4262, 10, -3 },
              { -30731, 10, -4 },
              { -43729, 10, -4 },
              { -38209, 10, -4 },
              { -51298, 10, -4 },
              { 30224, 10, -4 },
              { 39128, 10, -4 },
              { 59659, 10, -4 },
              { -48696, 10, -4 },
              { -6488, 10, -3 },
              { -58571, 10, -4 },
              { -52121, 10, -4 },
              { -37696, 10, -4 },
              { -53828, 10, -4 },
              { 42586, 10, -4 },
              { 34467, 10, -4 },
              { 4852, 10, -3 },
              { 72455, 10, -4 },
              { 80564, 10, -4 },
              { 86637, 10, -4 }
            },
            y {
              { -34047, 10, -4 },
              { -27423, 10, -4 },
              { 2889, 10, -3 },
              { 14835, 10, -4 },
              { -6815, 10, -4 },
              { -42033, 10, -4 },
              { 38567, 10, -4 },
              { -21242, 10, -4 },
              { -10223, 10, -4 },
              { -18593, 10, -4 },
              { -31849, 10, -4 },
              { -22308, 10, -4 },
              { -15086, 10, -4 },
              { -1903, 10, -3 },
              { -1351, 10, -4 },
              { -25241, 10, -4 },
              { -38368, 10, -4 },
              { 6703, 10, -4 },
              { 3851, 10, -4 },
              { -1283, 10, -4 },
              { 25159, 10, -4 },
              { 19957, 10, -4 },
              { 17105, 10, -4 },
              { 11216, 10, -4 },
              { -8331, 10, -4 },
              { 16668, 10, -4 },
              { -288, 10, -3 },
              { 9621, 10, -4 },
              { 44088, 10, -4 },
              { 47023, 10, -4 },
              { 35434, 10, -4 },
              { 6985, 10, -4 },
              { -3684, 10, -4 },
              { -4122, 10, -4 },
              { -25648, 10, -4 },
              { -29796, 10, -4 },
              { -12836, 10, -4 },
              { -23155, 10, -4 },
              { -925, 10, -4 },
              { -46513, 10, -4 },
              { 28, 10, -2 },
              { -2296, 10, -4 },
              { 25813, 10, -4 },
              { 20679, 10, -4 },
              { 16234, 10, -4 },
              { -18046, 10, -4 },
              { -8907, 10, -4 },
              { 43831, 10, -4 },
              { 38708, 10, -4 },
              { 54582, 10, -4 },
              { 57117, 10, -4 },
              { 48176, 10, -4 },
              { 43019, 10, -4 },
              { 29774, 10, -4 },
              { 37757, 10, -4 },
              { 45, 10, -1 },
              { 5517, 10, -4 },
              { -2473, 10, -4 },
              { 12647, 10, -4 }
            },
            z {
              { -4156, 10, -4 },
              { 4754, 10, -4 },
              { -8243, 10, -4 },
              { 9097, 10, -4 },
              { -6589, 10, -4 },
              { 3543, 10, -4 },
              { 174, 10, -3 },
              { -9186, 10, -4 },
              { -5155, 10, -4 },
              { -827, 10, -4 },
              { -302, 10, -4 },
              { -24298, 10, -4 },
              { 2865, 10, -4 },
              { -2783, 10, -4 },
              { 2573, 10, -4 },
              { 6891, 10, -4 },
              { 706, 10, -3 },
              { 13867, 10, -4 },
              { -8994, 10, -4 },
              { -2626, 10, -4 },
              { 2025, 10, -4 },
              { 13594, 10, -4 },
              { -9269, 10, -4 },
              { -7422, 10, -4 },
              { 6082, 10, -4 },
              { -3509, 10, -4 },
              { 9995, 10, -4 },
              { 5199, 10, -4 },
              { -10257, 10, -4 },
              { 13414, 10, -4 },
              { -171, 10, -2 },
              { 18016, 10, -4 },
              { -13542, 10, -4 },
              { 3235, 10, -4 },
              { -2912, 10, -3 },
              { -26767, 10, -4 },
              { -28919, 10, -4 },
              { 9888, 10, -4 },
              { -12858, 10, -4 },
              { 10161, 10, -4 },
              { 22961, 10, -4 },
              { -17884, 10, -4 },
              { 2263, 10, -3 },
              { -18504, 10, -4 },
              { -1416, 10, -3 },
              { 10195, 10, -4 },
              { 16776, 10, -4 },
              { -18659, 10, -4 },
              { -12957, 10, -4 },
              { -8901, 10, -4 },
              { 11628, 10, -4 },
              { 16135, 10, -4 },
              { 2195, 10, -3 },
              { -26376, 10, -4 },
              { -12166, 10, -4 },
              { -19873, 10, -4 },
              { 27633, 10, -4 },
              { 13427, 10, -4 },
              { 20055, 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 "02F7BFF000000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1392356, 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 { 4579, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "100830 2 18262534692065116084",
                  "10319688 140 8754000410726550799",
                  "10439779 11 18410851058109144976",
                  "10554248 39 14692023522401590304",
                  "10675989 125 17692255140814056465",
                  "10838868 160 18272650096604551041",
                  "10838868 217 17898280611318521884",
                  "10928967 22 7997384123686761529",
                  "10937287 8 18267308634387557651",
                  "11059845 2 18408877430911259616",
                  "11135609 187 18265888061481421613",
                  "11135609 201 18271528590269351889",
                  "11227688 84 10663517323994434173",
                  "12107183 9 18189887635419561554",
                  "12403259 118 18336542815524603142",
                  "12422481 6 18113898234913237708",
                  "12596602 18 17533210014819631322",
                  "12925494 130 18410851032037991865",
                  "13965767 371 17824269189824355591",
                  "14223995 32 18342166748929446392",
                  "14251764 75 18126292939541748209",
                  "14784336 7 16825032347732680318",
                  "14790565 3 18337114583119690884",
                  "14932702 115 18202571691414555144",
                  "14950920 106 17095527348188726760",
                  "15326921 28 18271230703684896530",
                  "15513586 35 17695914705952184457",
                  "16067689 391 16412420410811487884",
                  "16708801 149 18413100654398995952",
                  "16728433 281 18269015196989246180",
                  "16992779 147 17477223634943476353",
                  "18393751 57 18262533533024585915",
                  "19246450 95 17538253191499102312",
                  "19309040 13 17273990025729031125",
                  "20691028 202 18198356073871314121",
                  "20715895 44 18194962946168881025",
                  "20982279 24 15286739324796279832",
                  "21033648 29 18263372391101777015",
                  "21133410 221 17629455730723543000",
                  "21792964 463 17751372887948955636",
                  "22033318 11 18113613457618652216",
                  "22122407 14 18188213207980083232",
                  "22956985 138 16315004114272194859",
                  "23522609 53 17604443989592625580",
                  "23559900 14 18198917915686594142",
                  "23569914 2 16841303759020876504",
                  "23569943 247 16517338112652661674",
                  "24771293 8 18128837386101497203",
                  "2748736 6 18268982111842743329",
                  "2838139 119 18201709678745442588",
                  "3117164 225 18262233318546906554",
                  "3737641 26 9006184947144322295",
                  "376196 1 18197502827178660663",
                  "4112364 45 17898281706930126305",
                  "4144715 1 18336836368118844082",
                  "5104073 3 18186798063385082514",
                  "5372103 7 17751898278396867733",
                  "550186 72 18050289468527000359",
                  "57527585 21 16630253485526774811",
                  "5951187 136 17624983729607632173",
                  "6036956 94 18263370355499146189",
                  "6371009 1 18409724093208396085",
                  "6371380 46 18121226376633313030",
                  "6376802 137 17390522040292701611",
                  "6608658 132 17983580993983998975",
                  "9849439 229 18265906761351816277",
                  "9896288 288 18335142037295060186",
                  "9981440 41 18410014300054410915"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62012, 10, -2 },
                  { 1711, 10, -2 },
                  { 629, 10, -2 },
                  { 149, 10, -2 },
                  { 2245, 10, -2 },
                  { 228, 10, -2 },
                  { -26, 10, -2 },
                  { 1928, 10, -2 },
                  { 528, 10, -2 },
                  { -999, 10, -2 },
                  { -29, 10, -2 },
                  { 66, 10, -2 },
                  { 5, 10, -1 },
                  { -54, 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 { 1355769, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3378, 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 {
              4,
              9,
              39,
              38,
              58,
              35,
              30,
              27,
              31,
              32,
              21,
              6,
              1,
              23,
              25,
              37,
              41,
              54,
              42,
              49,
              33,
              22,
              56,
              57,
              36,
              26,
              34,
              46,
              48,
              52,
              24,
              8,
              51,
              29,
              47,
              45,
              18,
              15,
              50,
              43,
              14,
              2,
              28,
              53,
              7,
              5,
              19,
              44,
              20,
              11,
              3,
              55,
              10,
              17,
              40,
              13,
              16,
              12
            }
          }
        }
      }
    },
    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 -0.36",
          "10 -0.14",
          "11 0.39",
          "14 0.57",
          "16 -0.15",
          "17 0.16",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.12",
          "21 0.1",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 0.08",
          "29 0.37",
          "3 -0.36",
          "30 0.37",
          "31 0.28",
          "32 0.28",
          "38 0.15",
          "39 0.37",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.55",
          "6 -0.62",
          "7 -0.84",
          "8 0.34",
          "9 0.14"
        }
      },
      {
        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 { 76, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 cation",
          "5 1 8 9 10 11 rings",
          "6 15 18 19 21 22 23 rings",
          "6 20 24 25 26 27 28 rings",
          "6 6 10 11 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}