PC-Compounds ::= {
  {
    id {
      id cid 25774
    },
    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
      },
      element {
        p,
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        10,
        13,
        15,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        28,
        28
      },
      aid2 {
        7,
        9,
        10,
        11,
        9,
        12,
        13,
        14,
        12,
        15,
        16,
        17,
        23,
        24,
        21,
        36,
        22,
        37,
        25,
        27,
        40,
        43,
        44,
        45,
        24,
        26,
        27,
        27,
        29,
        29,
        41,
        42,
        22,
        23,
        30,
        24,
        31,
        25,
        32,
        33,
        34,
        35,
        28,
        38,
        29,
        39
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 21,
        above 5,
        top 22,
        bottom 23,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 6,
        top 21,
        bottom 24,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 4,
        top 21,
        bottom 25,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 4,
        top 18,
        bottom 22,
        below 33,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 18473, 10, -4 },
              { 44206, 10, -4 },
              { 45317, 10, -4 },
              { -11532, 10, -4 },
              { -3503, 10, -4 },
              { -20592, 10, -4 },
              { 10923, 10, -4 },
              { -49662, 10, -4 },
              { 31025, 10, -4 },
              { 8636, 10, -4 },
              { 22189, 10, -4 },
              { 38187, 10, -4 },
              { 5052, 10, -3 },
              { 53716, 10, -4 },
              { 33044, 10, -4 },
              { 5366, 10, -3 },
              { 533, 10, -2 },
              { -34426, 10, -4 },
              { -58073, 10, -4 },
              { -6663, 10, -3 },
              { -4736, 10, -4 },
              { -19408, 10, -4 },
              { 114, 10, -4 },
              { -23074, 10, -4 },
              { 6921, 10, -4 },
              { -32501, 10, -4 },
              { -47571, 10, -4 },
              { -42467, 10, -4 },
              { -56054, 10, -4 },
              { 1095, 10, -4 },
              { -2569, 10, -3 },
              { 6744, 10, -4 },
              { -24817, 10, -4 },
              { 37, 10, -4 },
              { 1563, 10, -3 },
              { -7098, 10, -4 },
              { -17605, 10, -4 },
              { -22424, 10, -4 },
              { -41019, 10, -4 },
              { 784, 10, -4 },
              { -65385, 10, -4 },
              { -76074, 10, -4 },
              { 55642, 10, -4 },
              { 34649, 10, -4 },
              { 59553, 10, -4 }
            },
            y {
              { 24122, 10, -4 },
              { 10998, 10, -4 },
              { -15406, 10, -4 },
              { -606, 10, -3 },
              { -33869, 10, -4 },
              { -6823, 10, -4 },
              { 10267, 10, -4 },
              { -20966, 10, -4 },
              { 19654, 10, -4 },
              { 31441, 10, -4 },
              { 32533, 10, -4 },
              { -2641, 10, -4 },
              { 18532, 10, -4 },
              { 8981, 10, -4 },
              { -25684, 10, -4 },
              { -22089, 10, -4 },
              { -12232, 10, -4 },
              { -4097, 10, -4 },
              { 78, 10, -4 },
              { 21661, 10, -4 },
              { -20799, 10, -4 },
              { -17431, 10, -4 },
              { -10666, 10, -4 },
              { -12815, 10, -4 },
              { 1489, 10, -4 },
              { 953, 10, -3 },
              { -8935, 10, -4 },
              { 18355, 10, -4 },
              { 12874, 10, -4 },
              { -20452, 10, -4 },
              { -25767, 10, -4 },
              { -15252, 10, -4 },
              { -21516, 10, -4 },
              { 6921, 10, -4 },
              { -1553, 10, -4 },
              { -4014, 10, -3 },
              { -10217, 10, -4 },
              { 13024, 10, -4 },
              { 28971, 10, -4 },
              { 36248, 10, -4 },
              { 31645, 10, -4 },
              { 18362, 10, -4 },
              { 26782, 10, -4 },
              { -33993, 10, -4 },
              { -29693, 10, -4 }
            },
            z {
              { 513, 10, -4 },
              { -5156, 10, -4 },
              { 7958, 10, -4 },
              { 701, 10, -3 },
              { -4971, 10, -4 },
              { -2158, 10, -3 },
              { 4103, 10, -4 },
              { 6389, 10, -4 },
              { -8623, 10, -4 },
              { -10041, 10, -4 },
              { 12379, 10, -4 },
              { 1072, 10, -4 },
              { 7677, 10, -4 },
              { -16583, 10, -4 },
              { 10198, 10, -4 },
              { -4162, 10, -4 },
              { 20258, 10, -4 },
              { 2388, 10, -4 },
              { 5126, 10, -4 },
              { 3803, 10, -4 },
              { -10533, 10, -4 },
              { -12172, 10, -4 },
              { -15, 10, -3 },
              { 1847, 10, -4 },
              { -6282, 10, -4 },
              { 549, 10, -4 },
              { 473, 10, -3 },
              { 881, 10, -4 },
              { 3372, 10, -4 },
              { -19788, 10, -4 },
              { -15463, 10, -4 },
              { 7271, 10, -4 },
              { 8299, 10, -4 },
              { -12821, 10, -4 },
              { -12152, 10, -4 },
              { -11476, 10, -4 },
              { -30189, 10, -4 },
              { -1381, 10, -4 },
              { -611, 10, -4 },
              { -6656, 10, -4 },
              { 2486, 10, -4 },
              { 548, 10, -3 },
              { 6293, 10, -4 },
              { 15157, 10, -4 },
              { -2247, 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 "000064AE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { -20887, 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 { 91465, 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 {
                  "10763959 59 17894343385218836901",
                  "11135926 11 18262506109726933596",
                  "12107183 9 18263922142182991147",
                  "12422481 6 18335421205936668157",
                  "12553582 1 18411410740130011134",
                  "12788726 201 17917441899572233848",
                  "13583140 156 18192164886697363219",
                  "13785724 45 18050571742452959314",
                  "14178342 30 17835226128158387600",
                  "14341114 176 18334301967861458305",
                  "14466204 15 18340204077264620497",
                  "14955137 171 18341332180437314970",
                  "15183329 4 18410016528604029049",
                  "17349148 13 17274832358408242136",
                  "17818456 19 18202006512240835104",
                  "1813 80 16877939456071379788",
                  "20511986 3 17774151435564360608",
                  "21033648 29 18130499837984568369",
                  "21421861 104 18187632606138343440",
                  "21703447 108 17340109457453382899",
                  "23558518 356 17689714590269478374",
                  "23559900 14 18341048502796372987",
                  "2838139 119 18342168935310256389",
                  "3004659 81 18260834765905213974",
                  "345986 75 18117262676201189144",
                  "350125 39 18411704318097571939",
                  "3680242 22 18339090297871856609",
                  "4144715 1 18335152972813831027",
                  "5104073 3 18410019862125944265",
                  "8509985 295 18411982446941571564"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51124, 10, -2 },
                  { 144, 10, -1 },
                  { 355, 10, -2 },
                  { 128, 10, -2 },
                  { 404, 10, -2 },
                  { 56, 10, -2 },
                  { 19, 10, -2 },
                  { 244, 10, -2 },
                  { -337, 10, -2 },
                  { -159, 10, -2 },
                  { -4, 10, -2 },
                  { -109, 10, -2 },
                  { -22, 10, -2 },
                  { -113, 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 { 1016012, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3041, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              460,
              214,
              466,
              241,
              542,
              462,
              34,
              464,
              67,
              487,
              219,
              59,
              435,
              337,
              167,
              293,
              511,
              381,
              108,
              209,
              482,
              228,
              458,
              421,
              512,
              133,
              52,
              113,
              362,
              366,
              121,
              267,
              508,
              331,
              509,
              484,
              136,
              66,
              45,
              145,
              265,
              268,
              130,
              84,
              468,
              87,
              532,
              403,
              199,
              101,
              213,
              559,
              46,
              326,
              285,
              404,
              226,
              229,
              531,
              174,
              260,
              83,
              470,
              388,
              363,
              54,
              546,
              73,
              417,
              23,
              328,
              171,
              48,
              339,
              562,
              576,
              383,
              62,
              356,
              516,
              377,
              235,
              15,
              162,
              286,
              192,
              231,
              227,
              98,
              92,
              361,
              335,
              266,
              240,
              436,
              522,
              223,
              456,
              324,
              176,
              310,
              164,
              401,
              280,
              210,
              57,
              313,
              191,
              507,
              89,
              506,
              95,
              488,
              36,
              297,
              204,
              129,
              346,
              180,
              306,
              29,
              367,
              104,
              139,
              548,
              65,
              47,
              245,
              117,
              357,
              212,
              351,
              155,
              236,
              78,
              35,
              2,
              193,
              156,
              424,
              116,
              32,
              386,
              9,
              82,
              565,
              152,
              378,
              309,
              13,
              30,
              24,
              53,
              19,
              294,
              33,
              222,
              354,
              90,
              27,
              269,
              12,
              148,
              3,
              6,
              135,
              16,
              10,
              188,
              146,
              119,
              551,
              418,
              50,
              140,
              20,
              51,
              4,
              442,
              5,
              425
            }
          }
        }
      }
    },
    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 1.51",
          "10 -0.77",
          "11 -0.7",
          "12 -0.54",
          "13 -0.77",
          "14 -0.7",
          "15 -0.77",
          "16 -0.77",
          "17 -0.7",
          "18 -0.47",
          "19 -0.66",
          "2 1.51",
          "20 -0.85",
          "21 0.28",
          "22 0.28",
          "23 0.28",
          "24 0.58",
          "25 0.28",
          "26 -0.04",
          "27 0.84",
          "28 -0.14",
          "29 0.49",
          "3 1.51",
          "36 0.4",
          "37 0.4",
          "38 0.15",
          "39 0.15",
          "4 -0.56",
          "40 0.5",
          "41 0.4",
          "42 0.4",
          "43 0.5",
          "44 0.5",
          "45 0.5",
          "5 -0.68",
          "6 -0.68",
          "7 -0.55",
          "8 -0.57",
          "9 -0.54"
        }
      },
      {
        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 {
          "18",
          "1 10 acceptor",
          "1 11 acceptor",
          "1 13 acceptor",
          "1 14 acceptor",
          "1 15 acceptor",
          "1 16 acceptor",
          "1 17 acceptor",
          "1 19 donor",
          "1 20 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 8 acceptor",
          "4 3 15 16 17 anion",
          "5 4 21 22 23 24 rings",
          "6 18 19 26 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}