PC-Compounds ::= {
  {
    id {
      id cid 52232500
    },
    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
      },
      element {
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        7,
        14,
        21,
        27,
        23,
        26,
        24,
        28,
        16,
        9,
        16,
        33,
        15,
        9,
        10,
        29,
        30,
        31,
        32,
        11,
        12,
        18,
        34,
        19,
        35,
        14,
        20,
        22,
        17,
        16,
        17,
        36,
        21,
        38,
        21,
        39,
        23,
        37,
        25,
        40,
        24,
        25,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -17784, 10, -4 },
              { 42487, 10, -4 },
              { -4033, 10, -3 },
              { -63431, 10, -4 },
              { 2077, 10, -3 },
              { 24099, 10, -4 },
              { -5551, 10, -4 },
              { 47386, 10, -4 },
              { 38039, 10, -4 },
              { 46076, 10, -4 },
              { 36933, 10, -4 },
              { 54011, 10, -4 },
              { -28811, 10, -4 },
              { -16807, 10, -4 },
              { 2447, 10, -4 },
              { 16073, 10, -4 },
              { -4121, 10, -4 },
              { 35725, 10, -4 },
              { 52807, 10, -4 },
              { -28826, 10, -4 },
              { 43663, 10, -4 },
              { -40405, 10, -4 },
              { -40436, 10, -4 },
              { -52029, 10, -4 },
              { -52014, 10, -4 },
              { -28075, 10, -4 },
              { 32943, 10, -4 },
              { -74839, 10, -4 },
              { 45469, 10, -4 },
              { 57761, 10, -4 },
              { 39958, 10, -4 },
              { 3974, 10, -3 },
              { 20056, 10, -4 },
              { 30706, 10, -4 },
              { 61157, 10, -4 },
              { -274, 10, -4 },
              { -19608, 10, -4 },
              { 28429, 10, -4 },
              { 59014, 10, -4 },
              { -40771, 10, -4 },
              { -60639, 10, -4 },
              { -25185, 10, -4 },
              { -20111, 10, -4 },
              { -2981, 10, -3 },
              { 33339, 10, -4 },
              { 22744, 10, -4 },
              { 35514, 10, -4 },
              { -73104, 10, -4 },
              { -78176, 10, -4 },
              { -8298, 10, -3 }
            },
            y {
              { -26798, 10, -4 },
              { 39366, 10, -4 },
              { 25147, 10, -4 },
              { 15952, 10, -4 },
              { -39718, 10, -4 },
              { -19982, 10, -4 },
              { -33369, 10, -4 },
              { -1663, 10, -3 },
              { -22203, 10, -4 },
              { -1701, 10, -4 },
              { 346, 10, -3 },
              { 6937, 10, -4 },
              { -6959, 10, -4 },
              { -14956, 10, -4 },
              { -25211, 10, -4 },
              { -28946, 10, -4 },
              { -13461, 10, -4 },
              { 17261, 10, -4 },
              { 20738, 10, -4 },
              { 5383, 10, -4 },
              { 25899, 10, -4 },
              { -11572, 10, -4 },
              { 13112, 10, -4 },
              { 8499, 10, -4 },
              { -3844, 10, -4 },
              { 2913, 10, -3 },
              { 43955, 10, -4 },
              { 10509, 10, -4 },
              { -21576, 10, -4 },
              { -19085, 10, -4 },
              { -17457, 10, -4 },
              { -32965, 10, -4 },
              { -11303, 10, -4 },
              { -3163, 10, -4 },
              { 3036, 10, -4 },
              { -5102, 10, -4 },
              { 8596, 10, -4 },
              { 20589, 10, -4 },
              { 27418, 10, -4 },
              { -21134, 10, -4 },
              { -8057, 10, -4 },
              { 22319, 10, -4 },
              { 30477, 10, -4 },
              { 3892, 10, -3 },
              { 54898, 10, -4 },
              { 41118, 10, -4 },
              { 40696, 10, -4 },
              { 9352, 10, -4 },
              { 1202, 10, -4 },
              { 17743, 10, -4 }
            },
            z {
              { -7869, 10, -4 },
              { -4834, 10, -4 },
              { 12121, 10, -4 },
              { -305, 10, -4 },
              { -2303, 10, -4 },
              { 9404, 10, -4 },
              { -7324, 10, -4 },
              { 1802, 10, -4 },
              { 12509, 10, -4 },
              { 38, 10, -4 },
              { -9145, 10, -4 },
              { 7585, 10, -4 },
              { -1026, 10, -4 },
              { -1303, 10, -4 },
              { -398, 10, -4 },
              { 2074, 10, -4 },
              { 3645, 10, -4 },
              { -1078, 10, -3 },
              { 5948, 10, -4 },
              { 5474, 10, -4 },
              { -3233, 10, -4 },
              { -726, 10, -3 },
              { 5739, 10, -4 },
              { -493, 10, -4 },
              { -6993, 10, -4 },
              { 18238, 10, -4 },
              { -14397, 10, -4 },
              { -6914, 10, -4 },
              { -781, 10, -3 },
              { 44, 10, -2 },
              { 22195, 10, -4 },
              { 13633, 10, -4 },
              { 12761, 10, -4 },
              { -15103, 10, -4 },
              { 14784, 10, -4 },
              { 9302, 10, -4 },
              { 1019, 10, -3 },
              { -18083, 10, -4 },
              { 11858, 10, -4 },
              { -12419, 10, -4 },
              { -1204, 10, -3 },
              { 26315, 10, -4 },
              { 10838, 10, -4 },
              { 22829, 10, -4 },
              { -14363, 10, -4 },
              { -11584, 10, -4 },
              { -24533, 10, -4 },
              { -17667, 10, -4 },
              { -22, 10, -2 },
              { -5772, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "031D013400000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 866602, 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 { 45683, 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 {
                  "10439779 11 18341038727508849448",
                  "10670039 82 18128825144420634482",
                  "10673678 19 18412826897620622723",
                  "10917259 69 18046070630498345092",
                  "10937287 8 18265054820118217942",
                  "11059048 146 18048053040713133988",
                  "11408170 253 15592183005408879580",
                  "12107183 9 18263349422318428298",
                  "12422481 6 17458343022601272813",
                  "12925494 130 18262234529431609243",
                  "13617811 41 18341601630028252585",
                  "14251764 75 18337964513813079532",
                  "14429380 56 18262504919714849359",
                  "14556957 393 17987777641706570237",
                  "14790565 3 18411701006055320523",
                  "14932702 115 17986961949569532864",
                  "15001296 14 18408321107348869752",
                  "15142526 21 18114179774040489122",
                  "155225 5 16750443678513791436",
                  "16112460 7 18262518217108203116",
                  "17810953 82 18407758145064122710",
                  "18335252 114 18337103459007084694",
                  "20567600 9 18339372864023376910",
                  "20715895 44 18411134749473018498",
                  "21033648 144 18114453539366118102",
                  "21298829 104 18410288147042271440",
                  "21716022 299 15193892116569376878",
                  "22122407 14 18335146358115471043",
                  "245318 6 18042136521045665884",
                  "3472631 163 18342457058062755358",
                  "397830 11 18041010544467786827",
                  "4487111 67 16895401083748261828",
                  "474 4 18335421214458492147",
                  "5047190 36 17692277152221261928",
                  "5951187 136 18342468049432205166",
                  "6036956 94 17108755787146956532",
                  "6371009 1 18412819166473755160",
                  "9981440 41 18336831995477886747"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53692, 10, -2 },
                  { 1622, 10, -2 },
                  { 519, 10, -2 },
                  { 117, 10, -2 },
                  { 1279, 10, -2 },
                  { 124, 10, -2 },
                  { -18, 10, -2 },
                  { 1159, 10, -2 },
                  { 74, 10, -2 },
                  { -56, 10, -1 },
                  { 62, 10, -2 },
                  { -4, 10, -2 },
                  { 69, 10, -2 },
                  { -28, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1150557, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 298, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              51,
              17,
              30,
              7,
              64,
              72,
              45,
              10,
              9,
              63,
              46,
              57,
              38,
              67,
              8,
              48,
              34,
              52,
              27,
              58,
              70,
              69,
              61,
              20,
              24,
              26,
              28,
              54,
              41,
              21,
              73,
              44,
              16,
              13,
              15,
              23,
              56,
              74,
              37,
              22,
              18,
              53,
              31,
              65,
              40,
              43,
              14,
              47,
              29,
              19,
              49,
              32,
              59,
              33,
              1,
              68,
              4,
              39,
              6,
              2,
              71,
              55,
              5,
              42,
              25,
              60,
              36,
              50,
              66,
              11,
              35,
              12,
              62
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.02",
          "10 -0.14",
          "11 -0.15",
          "12 -0.15",
          "13 0.05",
          "14 0.09",
          "15 0.2",
          "16 0.72",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.08",
          "22 -0.15",
          "23 0.08",
          "24 0.08",
          "25 -0.15",
          "26 0.28",
          "27 0.28",
          "28 0.28",
          "3 -0.36",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "5 -0.57",
          "6 -0.73",
          "7 -0.41",
          "8 0.14",
          "9 0.3"
        }
      },
      {
        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 { 9, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "5 1 7 14 15 17 rings",
          "6 10 11 12 18 19 21 rings",
          "6 13 20 22 23 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}