PC-Compounds ::= {
  {
    id {
      id cid 51051582
    },
    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
      },
      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,
        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,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        11,
        13,
        29,
        30,
        27,
        8,
        9,
        11,
        11,
        12,
        13,
        26,
        27,
        52,
        10,
        16,
        14,
        31,
        32,
        13,
        17,
        15,
        33,
        34,
        18,
        35,
        36,
        21,
        22,
        19,
        37,
        20,
        38,
        39,
        40,
        41,
        20,
        42,
        43,
        24,
        44,
        25,
        45,
        24,
        25,
        27,
        46,
        47,
        28,
        48,
        49,
        29,
        50,
        51,
        53,
        54,
        55,
        56,
        57
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { 16804, 10, -4 },
              { 29759, 10, -4 },
              { -59043, 10, -4 },
              { -49911, 10, -4 },
              { 30864, 10, -4 },
              { 22822, 10, -4 },
              { -44514, 10, -4 },
              { 38165, 10, -4 },
              { 31525, 10, -4 },
              { 37785, 10, -4 },
              { 23054, 10, -4 },
              { 14525, 10, -4 },
              { 29843, 10, -4 },
              { 2307, 10, -3 },
              { -56, 10, -4 },
              { 459, 10, -2 },
              { 44917, 10, -4 },
              { 8292, 10, -4 },
              { 53005, 10, -4 },
              { 52514, 10, -4 },
              { -9116, 10, -4 },
              { -4543, 10, -4 },
              { -27151, 10, -4 },
              { -22664, 10, -4 },
              { -1809, 10, -3 },
              { -58057, 10, -4 },
              { -41274, 10, -4 },
              { -62656, 10, -4 },
              { -54131, 10, -4 },
              { -51638, 10, -4 },
              { 41983, 10, -4 },
              { 2801, 10, -3 },
              { 17487, 10, -4 },
              { 163, 10, -2 },
              { 24186, 10, -4 },
              { 26393, 10, -4 },
              { 46938, 10, -4 },
              { 4467, 10, -3 },
              { 6475, 10, -4 },
              { 4423, 10, -4 },
              { 253, 10, -3 },
              { 5896, 10, -3 },
              { 58038, 10, -4 },
              { -5771, 10, -4 },
              { 2321, 10, -4 },
              { -29554, 10, -4 },
              { -21193, 10, -4 },
              { -64751, 10, -4 },
              { -58374, 10, -4 },
              { -73114, 10, -4 },
              { -62497, 10, -4 },
              { -37157, 10, -4 },
              { -43667, 10, -4 },
              { -54661, 10, -4 },
              { -55823, 10, -4 },
              { -5244, 10, -3 },
              { -41135, 10, -4 }
            },
            y {
              { 5568, 10, -4 },
              { 22597, 10, -4 },
              { -33227, 10, -4 },
              { 20683, 10, -4 },
              { -7071, 10, -4 },
              { 14172, 10, -4 },
              { 5588, 10, -4 },
              { -8554, 10, -4 },
              { -17756, 10, -4 },
              { 1531, 10, -4 },
              { 4286, 10, -4 },
              { 25949, 10, -4 },
              { 13692, 10, -4 },
              { -29833, 10, -4 },
              { 23088, 10, -4 },
              { -19986, 10, -4 },
              { 286, 10, -4 },
              { -26466, 10, -4 },
              { -21245, 10, -4 },
              { -11109, 10, -4 },
              { 24833, 10, -4 },
              { 18688, 10, -4 },
              { 17776, 10, -4 },
              { 22178, 10, -4 },
              { 16033, 10, -4 },
              { 1586, 10, -4 },
              { 14997, 10, -4 },
              { -10319, 10, -4 },
              { -22747, 10, -4 },
              { -45216, 10, -4 },
              { -20558, 10, -4 },
              { -13984, 10, -4 },
              { 34284, 10, -4 },
              { 29287, 10, -4 },
              { -37462, 10, -4 },
              { -34463, 10, -4 },
              { -2817, 10, -3 },
              { 8095, 10, -4 },
              { -19675, 10, -4 },
              { -21835, 10, -4 },
              { -35593, 10, -4 },
              { -30138, 10, -4 },
              { -12061, 10, -4 },
              { 28243, 10, -4 },
              { 17411, 10, -4 },
              { 23554, 10, -4 },
              { 12948, 10, -4 },
              { 10084, 10, -4 },
              { -841, 10, -4 },
              { -12628, 10, -4 },
              { -7761, 10, -4 },
              { 706, 10, -4 },
              { -20785, 10, -4 },
              { -25785, 10, -4 },
              { -52886, 10, -4 },
              { -48676, 10, -4 },
              { -43688, 10, -4 }
            },
            z {
              { -25152, 10, -4 },
              { 16117, 10, -4 },
              { -66, 10, -4 },
              { -5598, 10, -4 },
              { -11799, 10, -4 },
              { -4479, 10, -4 },
              { 11155, 10, -4 },
              { 357, 10, -4 },
              { -2177, 10, -3 },
              { 9996, 10, -4 },
              { -14562, 10, -4 },
              { -69, 10, -2 },
              { 7646, 10, -4 },
              { -17906, 10, -4 },
              { -4751, 10, -4 },
              { 3055, 10, -4 },
              { 22024, 10, -4 },
              { -16521, 10, -4 },
              { 15023, 10, -4 },
              { 24507, 10, -4 },
              { -15212, 10, -4 },
              { 7701, 10, -4 },
              { -768, 10, -4 },
              { -1322, 10, -3 },
              { 9694, 10, -4 },
              { 14234, 10, -4 },
              { 1312, 10, -4 },
              { 5925, 10, -4 },
              { 8187, 10, -4 },
              { 1769, 10, -4 },
              { -23482, 10, -4 },
              { -31448, 10, -4 },
              { -426, 10, -4 },
              { -17201, 10, -4 },
              { -25705, 10, -4 },
              { -8576, 10, -4 },
              { -3992, 10, -4 },
              { 29579, 10, -4 },
              { -8134, 10, -4 },
              { -25653, 10, -4 },
              { -14685, 10, -4 },
              { 16878, 10, -4 },
              { 33806, 10, -4 },
              { -24973, 10, -4 },
              { 16019, 10, -4 },
              { -21513, 10, -4 },
              { 19633, 10, -4 },
              { 12516, 10, -4 },
              { 24908, 10, -4 },
              { 8292, 10, -4 },
              { -4746, 10, -4 },
              { 16148, 10, -4 },
              { 5595, 10, -4 },
              { 18708, 10, -4 },
              { -4803, 10, -4 },
              { 1212, 10, -3 },
              { -896, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "030AFC3E00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 712195, 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 { 45696, 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 {
                  "10169797 241 18264788712022822266",
                  "10864689 126 17978519633309301535",
                  "11720765 8 11530743913578603288",
                  "11796584 16 18116993282377300164",
                  "12422481 6 18272932726209999775",
                  "12633257 1 17916848159129927824",
                  "131258 38 18261106405054162006",
                  "13561361 72 18413393150493864383",
                  "13627167 48 11025789874043851527",
                  "13947930 73 18342736269591980430",
                  "14040221 275 17987212527153383474",
                  "14251751 18 18260266309128726649",
                  "14341114 328 15625354876107138968",
                  "14848178 5 18336542824346496845",
                  "15163728 17 11024109854383120893",
                  "15510800 12 18412545380094977703",
                  "15684393 108 16878804819420954883",
                  "19377110 9 15697704979003641365",
                  "1979834 28 18059862722664273231",
                  "20626108 58 17677340385905383548",
                  "20691028 202 9870934341716983491",
                  "20775438 99 17532938439530918169",
                  "21315759 227 18341612555838736993",
                  "23572383 38 18342173320165507807",
                  "24941158 1 15768956578856336582",
                  "25222932 49 18187076270080759746",
                  "3388396 114 15069779342630382894",
                  "354706 109 18129086837358482099",
                  "392239 28 17130968928620286424",
                  "44062 13 17895191052896625877",
                  "463206 1 17749394736868242657",
                  "465052 167 18336542704161369824",
                  "50009960 94 18116974771284604579",
                  "5081480 168 12468930727738251350",
                  "86090 222 18199199403120554959"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57897, 10, -2 },
                  { 1474, 10, -2 },
                  { 45, 10, -1 },
                  { 222, 10, -2 },
                  { 1656, 10, -2 },
                  { 371, 10, -2 },
                  { -24, 10, -2 },
                  { 12, 10, 0 },
                  { 819, 10, -2 },
                  { 497, 10, -2 },
                  { -106, 10, -2 },
                  { -298, 10, -2 },
                  { 49, 10, -2 },
                  { 105, 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 { 1224611, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3228, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              128,
              132,
              61,
              119,
              126,
              68,
              103,
              42,
              99,
              151,
              35,
              123,
              141,
              90,
              88,
              118,
              116,
              85,
              91,
              148,
              127,
              45,
              131,
              107,
              80,
              142,
              152,
              27,
              89,
              108,
              82,
              150,
              70,
              144,
              86,
              98,
              146,
              50,
              110,
              100,
              83,
              114,
              62,
              92,
              44,
              140,
              63,
              113,
              125,
              16,
              139,
              37,
              133,
              149,
              66,
              69,
              51,
              9,
              130,
              121,
              67,
              129,
              17,
              5,
              75,
              64,
              117,
              101,
              79,
              56,
              120,
              102,
              19,
              137,
              38,
              87,
              54,
              41,
              33,
              31,
              111,
              65,
              74,
              72,
              20,
              153,
              134,
              138,
              78,
              25,
              24,
              22,
              77,
              46,
              136,
              29,
              147,
              105,
              6,
              43,
              52,
              104,
              58,
              28,
              93,
              76,
              53,
              4,
              84,
              55,
              1,
              36,
              15,
              122,
              145,
              60,
              59,
              21,
              48,
              23,
              73,
              34,
              14,
              96,
              115,
              71,
              97,
              143,
              18,
              10,
              135,
              124,
              3,
              49,
              40,
              8,
              57,
              12,
              32,
              30,
              81,
              11,
              109,
              26,
              112,
              39,
              7,
              95,
              13,
              47,
              106,
              94
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.57",
          "10 0.09",
          "11 0.69",
          "12 0.44",
          "13 0.54",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.09",
          "24 -0.15",
          "25 -0.15",
          "26 0.3",
          "27 0.54",
          "29 0.28",
          "3 -0.56",
          "30 0.28",
          "37 0.15",
          "38 0.15",
          "4 -0.57",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.48",
          "52 0.37",
          "6 -0.42",
          "7 -0.73",
          "8 0.12",
          "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 { 1, 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 1 acceptor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "6 15 21 22 23 24 25 rings",
          "6 5 6 8 10 11 13 rings",
          "6 8 10 16 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}