PC-Compounds ::= {
  {
    id {
      id cid 60428105
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        15,
        11,
        19,
        25,
        20,
        26,
        21,
        27,
        7,
        11,
        14,
        10,
        12,
        28,
        9,
        11,
        29,
        30,
        13,
        31,
        32,
        15,
        16,
        33,
        34,
        35,
        17,
        18,
        36,
        37,
        38,
        22,
        23,
        39,
        20,
        40,
        19,
        41,
        21,
        21,
        24,
        42,
        24,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 10,
        bottom 12,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 42231, 10, -4 },
              { 16147, 10, -4 },
              { -5354, 10, -3 },
              { -4462, 10, -3 },
              { -61776, 10, -4 },
              { 24242, 10, -4 },
              { 3787, 10, -3 },
              { 218, 10, -4 },
              { -10137, 10, -4 },
              { 47386, 10, -4 },
              { 14167, 10, -4 },
              { 42309, 10, -4 },
              { -23882, 10, -4 },
              { 22386, 10, -4 },
              { 49034, 10, -4 },
              { 54514, 10, -4 },
              { -27994, 10, -4 },
              { -32497, 10, -4 },
              { -45224, 10, -4 },
              { -40721, 10, -4 },
              { -49336, 10, -4 },
              { 57812, 10, -4 },
              { 63291, 10, -4 },
              { 64941, 10, -4 },
              { -48559, 10, -4 },
              { -35214, 10, -4 },
              { -63048, 10, -4 },
              { 38197, 10, -4 },
              { 658, 10, -4 },
              { -2795, 10, -4 },
              { -7176, 10, -4 },
              { -10439, 10, -4 },
              { 42312, 10, -4 },
              { 52415, 10, -4 },
              { 35619, 10, -4 },
              { 27734, 10, -4 },
              { 11909, 10, -4 },
              { 25801, 10, -4 },
              { 53445, 10, -4 },
              { -20856, 10, -4 },
              { -28736, 10, -4 },
              { 59093, 10, -4 },
              { 68812, 10, -4 },
              { 71767, 10, -4 },
              { -39898, 10, -4 },
              { -4653, 10, -3 },
              { -56473, 10, -4 },
              { -32867, 10, -4 },
              { -26237, 10, -4 },
              { -39975, 10, -4 },
              { -73513, 10, -4 },
              { -60223, 10, -4 },
              { -56873, 10, -4 }
            },
            y {
              { -9504, 10, -4 },
              { 10522, 10, -4 },
              { 19738, 10, -4 },
              { -27184, 10, -4 },
              { -6514, 10, -4 },
              { 10338, 10, -4 },
              { 13355, 10, -4 },
              { 5951, 10, -4 },
              { 4826, 10, -4 },
              { 2205, 10, -4 },
              { 9138, 10, -4 },
              { 26912, 10, -4 },
              { 1806, 10, -4 },
              { 8789, 10, -4 },
              { -8751, 10, -4 },
              { 29, 10, -2 },
              { -11426, 10, -4 },
              { 12244, 10, -4 },
              { 9451, 10, -4 },
              { -14219, 10, -4 },
              { -378, 10, -3 },
              { -19013, 10, -4 },
              { -7363, 10, -4 },
              { -18319, 10, -4 },
              { 3296, 10, -3 },
              { -37253, 10, -4 },
              { -7811, 10, -4 },
              { 14329, 10, -4 },
              { -3498, 10, -4 },
              { 13934, 10, -4 },
              { -2985, 10, -4 },
              { 14118, 10, -4 },
              { 27821, 10, -4 },
              { 29372, 10, -4 },
              { 34769, 10, -4 },
              { -72, 10, -4 },
              { 7376, 10, -4 },
              { 17656, 10, -4 },
              { 11114, 10, -4 },
              { -19112, 10, -4 },
              { 22317, 10, -4 },
              { -27542, 10, -4 },
              { -6848, 10, -4 },
              { -26314, 10, -4 },
              { 34996, 10, -4 },
              { 34999, 10, -4 },
              { 39867, 10, -4 },
              { -36873, 10, -4 },
              { -3688, 10, -3 },
              { -46937, 10, -4 },
              { -9978, 10, -4 },
              { 151, 10, -3 },
              { -16063, 10, -4 }
            },
            z {
              { -18312, 10, -4 },
              { -19614, 10, -4 },
              { 3507, 10, -4 },
              { 4, 10, -4 },
              { 6717, 10, -4 },
              { 2119, 10, -4 },
              { -2083, 10, -4 },
              { -2287, 10, -4 },
              { -135, 10, -2 },
              { 1685, 10, -4 },
              { -7515, 10, -4 },
              { 3373, 10, -4 },
              { -8107, 10, -4 },
              { 1653, 10, -3 },
              { -6788, 10, -4 },
              { 13654, 10, -4 },
              { -6501, 10, -4 },
              { -4734, 10, -4 },
              { 245, 10, -4 },
              { -1521, 10, -4 },
              { 1851, 10, -4 },
              { -3292, 10, -4 },
              { 17151, 10, -4 },
              { 8678, 10, -4 },
              { 156, 10, -3 },
              { -368, 10, -3 },
              { 20859, 10, -4 },
              { -13007, 10, -4 },
              { 3258, 10, -4 },
              { 46, 10, -2 },
              { -20626, 10, -4 },
              { -19341, 10, -4 },
              { 14262, 10, -4 },
              { -104, 10, -4 },
              { -348, 10, -4 },
              { 20036, 10, -4 },
              { 19209, 10, -4 },
              { 21894, 10, -4 },
              { 20651, 10, -4 },
              { -9269, 10, -4 },
              { -6177, 10, -4 },
              { -989, 10, -3 },
              { 26491, 10, -4 },
              { 11405, 10, -4 },
              { 795, 10, -3 },
              { -9009, 10, -4 },
              { 4656, 10, -4 },
              { -14372, 10, -4 },
              { 2587, 10, -4 },
              { -1822, 10, -4 },
              { 23172, 10, -4 },
              { 25854, 10, -4 },
              { 24544, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "039A0F4900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1025024, 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 { 30457, 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 18341899571476162725",
                  "10864689 126 18055362340416703974",
                  "10928967 22 17313649521379421610",
                  "11387372 6 17894636989431280171",
                  "11405975 8 18413105074009540172",
                  "11545043 162 18412821391514610945",
                  "11796584 16 18341891862294832618",
                  "11991303 11 14926165446152210093",
                  "12107183 9 18337108951821869560",
                  "12422481 6 18341894086903717958",
                  "13073987 5 18338513153040939672",
                  "13668630 136 15647055975400303795",
                  "13782708 43 18187362133986733858",
                  "14211702 104 18042125538593185267",
                  "14251751 18 18411134762252815034",
                  "14341114 176 18411421743235154877",
                  "14420673 8 18410576141383887142",
                  "14528608 73 8790881900350327012",
                  "15142383 8 18200021842835590320",
                  "15183329 4 18410293614208455330",
                  "15348495 7 18272927258610695472",
                  "15419008 42 17914614956002265877",
                  "15537594 2 17313377886014192610",
                  "15799311 1 18336560386135694830",
                  "17844677 252 18410296921170048137",
                  "1813 80 17312823779530498004",
                  "18222031 100 15791728620192958724",
                  "1979834 28 17417815020228916214",
                  "21315763 191 18333730204540239102",
                  "21792938 703 16515980271236081080",
                  "2303208 19 17603301557306919212",
                  "23522609 53 17532963548147906628",
                  "23569943 247 17097198442712088850",
                  "2748736 6 13542455480249636890",
                  "312425 54 18342739658283896219",
                  "351380 3 17313099748184840048",
                  "3663271 9 18340201990148118928",
                  "4073 2 18188492501213289986",
                  "4144715 1 18341614845040910704",
                  "4169191 19 14907315590794207440",
                  "465052 167 18335419046322323230",
                  "5104073 3 18201156662650515672",
                  "5364581 5 17986098823945527552",
                  "543368 44 11600005462094031135",
                  "559249 180 18187081729073921893",
                  "6009941 240 18201432528721905448",
                  "9896288 288 18261399898023743369",
                  "9995097 60 18202282459515202844"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51992, 10, -2 },
                  { 1932, 10, -2 },
                  { 303, 10, -2 },
                  { 149, 10, -2 },
                  { 428, 10, -2 },
                  { 73, 10, -2 },
                  { -25, 10, -2 },
                  { 535, 10, -2 },
                  { -729, 10, -2 },
                  { -301, 10, -2 },
                  { 7, 10, -2 },
                  { 64, 10, -2 },
                  { 11, 10, -2 },
                  { 1, 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 { 1087143, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2984, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              139,
              11,
              219,
              183,
              64,
              55,
              165,
              215,
              135,
              132,
              117,
              78,
              221,
              229,
              156,
              177,
              179,
              144,
              213,
              1,
              86,
              159,
              111,
              29,
              5,
              143,
              189,
              114,
              162,
              7,
              63,
              220,
              32,
              196,
              207,
              49,
              218,
              84,
              24,
              175,
              6,
              97,
              230,
              19,
              91,
              82,
              104,
              26,
              72,
              152,
              74,
              122,
              13,
              22,
              155,
              140,
              45,
              76,
              172,
              69,
              47,
              42,
              34,
              70,
              35,
              20,
              232,
              200,
              8,
              147,
              12,
              44,
              157,
              124,
              96,
              75,
              54,
              187,
              101,
              178,
              105,
              46,
              95,
              4,
              81,
              214,
              27,
              126,
              116,
              206,
              57,
              28,
              92,
              134,
              188,
              182,
              160,
              100,
              110,
              14,
              38,
              149,
              180,
              222,
              223,
              130,
              109,
              48,
              98,
              118,
              195,
              217,
              153,
              127,
              226,
              89,
              85,
              120,
              77,
              212,
              170,
              68,
              205,
              231,
              15,
              154,
              158,
              106,
              62,
              25,
              53,
              197,
              9,
              115,
              52,
              169,
              225,
              17,
              67,
              65,
              59,
              51,
              138,
              61,
              10,
              145,
              58,
              129,
              211,
              176,
              190,
              198,
              210,
              174,
              88,
              41,
              73,
              30,
              148,
              173,
              125,
              137,
              216,
              128,
              108,
              23,
              201,
              99,
              94,
              87,
              163,
              208,
              112,
              151,
              202,
              18,
              36,
              56,
              133,
              168,
              171,
              199,
              119,
              102,
              209,
              224,
              37,
              136,
              191,
              161,
              203,
              31,
              50,
              227,
              103,
              181,
              3,
              146,
              192,
              142,
              16,
              80,
              107,
              193,
              39,
              150,
              166,
              40,
              90,
              79,
              204,
              121,
              167,
              194,
              71,
              123,
              184,
              66,
              60,
              113,
              43,
              131,
              186,
              33,
              164,
              21,
              228,
              185,
              83,
              141,
              93
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.19",
          "10 -0.14",
          "11 0.57",
          "13 -0.14",
          "14 0.3",
          "15 0.19",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.57",
          "20 0.08",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "3 -0.36",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.36",
          "6 -0.66",
          "7 0.44",
          "8 0.06",
          "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 { 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "6 10 15 16 22 23 24 rings",
          "6 13 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 1
    }
  }
}