PC-Compounds ::= {
  {
    id {
      id cid 3047803
    },
    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 {
        f,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        31,
        31,
        32,
        32,
        34,
        34
      },
      aid2 {
        22,
        33,
        13,
        21,
        18,
        28,
        34,
        30,
        34,
        11,
        12,
        15,
        9,
        11,
        13,
        35,
        10,
        14,
        36,
        12,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        16,
        17,
        18,
        45,
        46,
        19,
        47,
        20,
        48,
        23,
        22,
        49,
        22,
        50,
        24,
        25,
        26,
        27,
        28,
        51,
        29,
        52,
        31,
        53,
        32,
        54,
        30,
        30,
        55,
        33,
        56,
        33,
        57,
        58,
        59
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 13,
        bottom 11,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 14,
        bottom 10,
        below 36,
        parity counterclockwise,
        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 {
              { -47493, 10, -4 },
              { 91471, 10, -4 },
              { -16246, 10, -4 },
              { 46233, 10, -4 },
              { -62518, 10, -4 },
              { -6643, 10, -3 },
              { 21603, 10, -4 },
              { -3204, 10, -4 },
              { -4094, 10, -4 },
              { 9146, 10, -4 },
              { 9447, 10, -4 },
              { 21116, 10, -4 },
              { -15564, 10, -4 },
              { -15785, 10, -4 },
              { 33492, 10, -4 },
              { -22257, 10, -4 },
              { -19954, 10, -4 },
              { 45874, 10, -4 },
              { -32984, 10, -4 },
              { -30681, 10, -4 },
              { -2875, 10, -3 },
              { -37196, 10, -4 },
              { 58074, 10, -4 },
              { -38967, 10, -4 },
              { -30923, 10, -4 },
              { 60249, 10, -4 },
              { 66652, 10, -4 },
              { -51344, 10, -4 },
              { -43555, 10, -4 },
              { -53577, 10, -4 },
              { 71637, 10, -4 },
              { 78039, 10, -4 },
              { 80532, 10, -4 },
              { -7204, 10, -3 },
              { -2258, 10, -4 },
              { -5398, 10, -4 },
              { 10454, 10, -4 },
              { 8917, 10, -4 },
              { 8717, 10, -4 },
              { 10115, 10, -4 },
              { 20478, 10, -4 },
              { 29977, 10, -4 },
              { -1461, 10, -3 },
              { -24483, 10, -4 },
              { 33207, 10, -4 },
              { 34086, 10, -4 },
              { -19061, 10, -4 },
              { -15025, 10, -4 },
              { -38056, 10, -4 },
              { -3393, 10, -3 },
              { -37585, 10, -4 },
              { -22798, 10, -4 },
              { 53585, 10, -4 },
              { 64801, 10, -4 },
              { -45356, 10, -4 },
              { 73606, 10, -4 },
              { 8496, 10, -3 },
              { -75912, 10, -4 },
              { -8036, 10, -3 }
            },
            y {
              { -48557, 10, -4 },
              { 1929, 10, -3 },
              { 13478, 10, -4 },
              { -16003, 10, -4 },
              { 23366, 10, -4 },
              { 3054, 10, -3 },
              { -4009, 10, -4 },
              { -4945, 10, -4 },
              { -12609, 10, -4 },
              { -19953, 10, -4 },
              { 3873, 10, -4 },
              { -10498, 10, -4 },
              { 3788, 10, -4 },
              { -22285, 10, -4 },
              { 4451, 10, -4 },
              { -24311, 10, -4 },
              { -29072, 10, -4 },
              { -4143, 10, -4 },
              { -33197, 10, -4 },
              { -37958, 10, -4 },
              { 17829, 10, -4 },
              { -40019, 10, -4 },
              { 2122, 10, -4 },
              { 18008, 10, -4 },
              { 21977, 10, -4 },
              { 15546, 10, -4 },
              { -5773, 10, -4 },
              { 22449, 10, -4 },
              { 26428, 10, -4 },
              { 26546, 10, -4 },
              { 21401, 10, -4 },
              { 84, 10, -4 },
              { 1367, 10, -3 },
              { 28489, 10, -4 },
              { -11955, 10, -4 },
              { -5167, 10, -4 },
              { -28221, 10, -4 },
              { -24473, 10, -4 },
              { 11986, 10, -4 },
              { 8577, 10, -4 },
              { -3, 10, -1 },
              { -16565, 10, -4 },
              { 8914, 10, -4 },
              { -2559, 10, -4 },
              { 12389, 10, -4 },
              { 8981, 10, -4 },
              { -19065, 10, -4 },
              { -28003, 10, -4 },
              { -34808, 10, -4 },
              { -43321, 10, -4 },
              { 15141, 10, -4 },
              { 21739, 10, -4 },
              { 21738, 10, -4 },
              { -16346, 10, -4 },
              { 29662, 10, -4 },
              { 31971, 10, -4 },
              { -5928, 10, -4 },
              { 38053, 10, -4 },
              { 21399, 10, -4 }
            },
            z {
              { 4932, 10, -4 },
              { 13419, 10, -4 },
              { -3704, 10, -4 },
              { -11915, 10, -4 },
              { -13001, 10, -4 },
              { 9671, 10, -4 },
              { -9414, 10, -4 },
              { -11528, 10, -4 },
              { 1916, 10, -4 },
              { 4691, 10, -4 },
              { -11849, 10, -4 },
              { 3737, 10, -4 },
              { -13972, 10, -4 },
              { 2724, 10, -4 },
              { -10491, 10, -4 },
              { 14882, 10, -4 },
              { -8693, 10, -4 },
              { -8702, 10, -4 },
              { 15629, 10, -4 },
              { -7945, 10, -4 },
              { -23, 10, -4 },
              { 4215, 10, -4 },
              { -2794, 10, -4 },
              { -9464, 10, -4 },
              { 13173, 10, -4 },
              { -4879, 10, -4 },
              { 4514, 10, -4 },
              { -5287, 10, -4 },
              { 17144, 10, -4 },
              { 7659, 10, -4 },
              { 651, 10, -4 },
              { 10045, 10, -4 },
              { 8113, 10, -4 },
              { -3457, 10, -4 },
              { -1991, 10, -3 },
              { 9908, 10, -4 },
              { -2423, 10, -4 },
              { 14689, 10, -4 },
              { -4486, 10, -4 },
              { -21744, 10, -4 },
              { 11742, 10, -4 },
              { 5834, 10, -4 },
              { -23623, 10, -4 },
              { -14369, 10, -4 },
              { -2935, 10, -4 },
              { -20454, 10, -4 },
              { 23844, 10, -4 },
              { -18287, 10, -4 },
              { 25095, 10, -4 },
              { -16812, 10, -4 },
              { -19823, 10, -4 },
              { 20386, 10, -4 },
              { -10793, 10, -4 },
              { 6144, 10, -4 },
              { 27334, 10, -4 },
              { -883, 10, -4 },
              { 15866, 10, -4 },
              { -7151, 10, -4 },
              { -2649, 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 "002E817B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 973456, 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 { 50905, 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 {
                  "10 15 17603594002247665964",
                  "10554248 39 16056333726354411772",
                  "11007060 377 18339927022157592157",
                  "11135609 187 18264769845366042985",
                  "11443803 9 18260264127970824307",
                  "11578080 2 18343581824304129130",
                  "12608794 3 16660652885484130959",
                  "12925494 130 18271238426358328688",
                  "13540713 5 17823715241963761556",
                  "13560911 23 18115860971075769808",
                  "14190465 44 18409731793826502620",
                  "15183329 4 15554441864967740352",
                  "15338160 23 18410293648415050482",
                  "16114785 44 18334584555372771691",
                  "16126227 98 18412827958688437473",
                  "16994733 274 17202764774635697569",
                  "17138139 8 18198595836932209263",
                  "21236236 1 18334573585846377302",
                  "21424621 283 18128540370756488625",
                  "22224240 67 18262522481746776237",
                  "249057 25 17677617630539378166",
                  "255183 313 17967251966643002789",
                  "3504750 166 18337388344304229974",
                  "4073 2 18412826889589662654",
                  "4173938 188 18341339921250147953",
                  "4258327 124 18188224176889090884",
                  "484985 159 15936698176290856427",
                  "4938544 92 18412267259007650914",
                  "5080951 261 18114451349164717367",
                  "5104073 3 18333725832933665690",
                  "5171179 24 17842830294688926665",
                  "5969126 39 18198338653352047223",
                  "6009941 240 18411981365158406904",
                  "6698420 124 18198917911364330513"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6567, 10, -1 },
                  { 221, 10, -1 },
                  { 522, 10, -2 },
                  { 144, 10, -2 },
                  { 4018, 10, -2 },
                  { 463, 10, -2 },
                  { -17, 10, -2 },
                  { -2042, 10, -2 },
                  { -547, 10, -2 },
                  { -1278, 10, -2 },
                  { -125, 10, -2 },
                  { -55, 10, -2 },
                  { -1, 10, -1 },
                  { 97, 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 { 1441573, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3548, 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,
              217,
              9,
              117,
              195,
              175,
              85,
              167,
              131,
              191,
              193,
              114,
              224,
              98,
              161,
              237,
              24,
              158,
              90,
              125,
              165,
              166,
              239,
              120,
              59,
              149,
              121,
              36,
              49,
              137,
              240,
              115,
              214,
              145,
              182,
              139,
              77,
              58,
              104,
              206,
              135,
              201,
              38,
              210,
              56,
              22,
              23,
              177,
              106,
              192,
              189,
              118,
              50,
              124,
              234,
              205,
              231,
              13,
              203,
              79,
              142,
              7,
              188,
              209,
              110,
              84,
              138,
              173,
              43,
              109,
              18,
              47,
              76,
              162,
              127,
              71,
              199,
              108,
              32,
              222,
              143,
              21,
              75,
              10,
              92,
              26,
              148,
              72,
              87,
              89,
              80,
              200,
              228,
              156,
              207,
              16,
              44,
              179,
              202,
              134,
              66,
              213,
              160,
              17,
              190,
              220,
              111,
              223,
              235,
              25,
              130,
              221,
              35,
              180,
              183,
              157,
              102,
              151,
              96,
              57,
              168,
              69,
              226,
              83,
              48,
              14,
              8,
              62,
              101,
              45,
              172,
              204,
              219,
              67,
              29,
              176,
              91,
              4,
              225,
              100,
              53,
              218,
              164,
              99,
              112,
              147,
              229,
              5,
              197,
              140,
              82,
              107,
              86,
              11,
              81,
              152,
              238,
              233,
              93,
              194,
              212,
              60,
              105,
              181,
              6,
              150,
              95,
              169,
              65,
              211,
              208,
              30,
              39,
              31,
              52,
              73,
              230,
              198,
              37,
              54,
              97,
              20,
              27,
              153,
              187,
              144,
              163,
              51,
              68,
              55,
              3,
              146,
              129,
              236,
              171,
              232,
              141,
              215,
              74,
              70,
              155,
              78,
              63,
              2,
              178,
              42,
              40,
              122,
              132,
              33,
              133,
              19,
              136,
              12,
              154,
              174,
              216,
              94,
              227,
              15,
              116,
              184,
              113,
              128,
              34,
              170,
              28,
              159,
              103,
              119,
              126,
              186,
              88,
              123,
              185,
              196,
              41,
              46,
              61,
              64
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.19",
          "11 0.27",
          "12 0.27",
          "13 0.28",
          "14 -0.14",
          "15 0.33",
          "16 -0.15",
          "17 -0.15",
          "18 0.42",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 0.08",
          "22 0.19",
          "23 0.09",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.08",
          "29 -0.15",
          "3 -0.36",
          "30 0.08",
          "31 -0.15",
          "32 -0.15",
          "33 0.19",
          "34 0.56",
          "4 -0.57",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.36",
          "7 -0.81",
          "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 { 88, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "5 5 6 28 30 34 rings",
          "6 14 16 17 19 20 22 rings",
          "6 21 24 25 28 29 30 rings",
          "6 23 26 27 31 32 33 rings",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}