PC-Compounds ::= {
  {
    id {
      id cid 10343784
    },
    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
      },
      element {
        cl,
        cl,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29
      },
      aid2 {
        28,
        30,
        13,
        23,
        18,
        21,
        19,
        23,
        10,
        11,
        12,
        9,
        16,
        19,
        10,
        15,
        31,
        32,
        33,
        13,
        34,
        35,
        14,
        36,
        37,
        14,
        38,
        39,
        40,
        18,
        20,
        17,
        41,
        42,
        18,
        43,
        44,
        22,
        21,
        45,
        46,
        24,
        47,
        48,
        25,
        26,
        27,
        49,
        50,
        51,
        28,
        52,
        29,
        53,
        30,
        30,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 8,
        top 15,
        bottom 10,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 14,
        bottom 11,
        below 38,
        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
        },
        conformers {
          {
            x {
              { -61296, 10, -4 },
              { -77687, 10, -4 },
              { 4352, 10, -3 },
              { 24536, 10, -4 },
              { -29669, 10, -4 },
              { 58221, 10, -4 },
              { 23764, 10, -4 },
              { -646, 10, -3 },
              { 6187, 10, -4 },
              { 11555, 10, -4 },
              { 21615, 10, -4 },
              { 29325, 10, -4 },
              { 33961, 10, -4 },
              { 39516, 10, -4 },
              { 16106, 10, -4 },
              { -5049, 10, -4 },
              { 2601, 10, -4 },
              { 1424, 10, -3 },
              { -19299, 10, -4 },
              { 28567, 10, -4 },
              { 33297, 10, -4 },
              { -20234, 10, -4 },
              { 55296, 10, -4 },
              { -34535, 10, -4 },
              { 64344, 10, -4 },
              { -40755, 10, -4 },
              { -41549, 10, -4 },
              { -54088, 10, -4 },
              { -54881, 10, -4 },
              { -61151, 10, -4 },
              { 3847, 10, -4 },
              { 3861, 10, -4 },
              { 13754, 10, -4 },
              { 20699, 10, -4 },
              { 12659, 10, -4 },
              { 21688, 10, -4 },
              { 34034, 10, -4 },
              { 31201, 10, -4 },
              { 40537, 10, -4 },
              { 49294, 10, -4 },
              { 304, 10, -4 },
              { -14842, 10, -4 },
              { -3861, 10, -4 },
              { 5625, 10, -4 },
              { 33625, 10, -4 },
              { 42238, 10, -4 },
              { -14773, 10, -4 },
              { -15602, 10, -4 },
              { 73755, 10, -4 },
              { 59648, 10, -4 },
              { 6652, 10, -3 },
              { -35202, 10, -4 },
              { -36782, 10, -4 },
              { -60236, 10, -4 }
            },
            y {
              { -25944, 10, -4 },
              { -17088, 10, -4 },
              { -19582, 10, -4 },
              { 40822, 10, -4 },
              { 17874, 10, -4 },
              { -35682, 10, -4 },
              { -4674, 10, -4 },
              { 1748, 10, -3 },
              { 10285, 10, -4 },
              { 2419, 10, -4 },
              { -14611, 10, -4 },
              { -12167, 10, -4 },
              { -23509, 10, -4 },
              { -21217, 10, -4 },
              { 20268, 10, -4 },
              { 30622, 10, -4 },
              { 40783, 10, -4 },
              { 33857, 10, -4 },
              { 12253, 10, -4 },
              { 18705, 10, -4 },
              { 31457, 10, -4 },
              { -1031, 10, -4 },
              { -26544, 10, -4 },
              { -5116, 10, -4 },
              { -21351, 10, -4 },
              { -12711, 10, -4 },
              { -1293, 10, -4 },
              { -1651, 10, -3 },
              { -5095, 10, -4 },
              { -12703, 10, -4 },
              { 3539, 10, -4 },
              { -4477, 10, -4 },
              { 9315, 10, -4 },
              { -10216, 10, -4 },
              { -20611, 10, -4 },
              { -18237, 10, -4 },
              { -5625, 10, -4 },
              { -33993, 10, -4 },
              { -30628, 10, -4 },
              { -16256, 10, -4 },
              { 28812, 10, -4 },
              { 3474, 10, -3 },
              { 44353, 10, -4 },
              { 49405, 10, -4 },
              { 9596, 10, -4 },
              { 35354, 10, -4 },
              { -8662, 10, -4 },
              { -243, 10, -4 },
              { -26922, 10, -4 },
              { -22728, 10, -4 },
              { -10789, 10, -4 },
              { -15637, 10, -4 },
              { 4654, 10, -4 },
              { -2034, 10, -4 }
            },
            z {
              { 16361, 10, -4 },
              { -10101, 10, -4 },
              { -847, 10, -3 },
              { -6903, 10, -4 },
              { 7819, 10, -4 },
              { -828, 10, -4 },
              { 10839, 10, -4 },
              { 6103, 10, -4 },
              { 2403, 10, -4 },
              { 14368, 10, -4 },
              { 275, 10, -4 },
              { 22093, 10, -4 },
              { 1291, 10, -4 },
              { 15335, 10, -4 },
              { -2661, 10, -4 },
              { 12888, 10, -4 },
              { 4226, 10, -4 },
              { -1596, 10, -4 },
              { 4204, 10, -4 },
              { -919, 10, -3 },
              { -11519, 10, -4 },
              { -2885, 10, -4 },
              { -8421, 10, -4 },
              { -4539, 10, -4 },
              { -1918, 10, -3 },
              { 5334, 10, -4 },
              { -15942, 10, -4 },
              { 3794, 10, -4 },
              { -17484, 10, -4 },
              { -7615, 10, -4 },
              { -5854, 10, -4 },
              { 18082, 10, -4 },
              { 22625, 10, -4 },
              { -9695, 10, -4 },
              { 2357, 10, -4 },
              { 27125, 10, -4 },
              { 29497, 10, -4 },
              { -377, 10, -4 },
              { 20841, 10, -4 },
              { 15216, 10, -4 },
              { 22287, 10, -4 },
              { 15532, 10, -4 },
              { -3872, 10, -4 },
              { 10249, 10, -4 },
              { -12016, 10, -4 },
              { -16161, 10, -4 },
              { 2766, 10, -4 },
              { -12786, 10, -4 },
              { -19011, 10, -4 },
              { -28951, 10, -4 },
              { -17404, 10, -4 },
              { 14218, 10, -4 },
              { -23687, 10, -4 },
              { -26436, 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 "009DD56800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 629685, 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 { 40697, 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 {
                  "10042902 136 18201719497024850628",
                  "10319926 262 14045752534234044991",
                  "10369192 42 17317039478910557213",
                  "11315621 136 18335144214768618674",
                  "12107183 9 18270131093947956841",
                  "12553582 1 18190178984040158872",
                  "12730499 353 17972037204698862569",
                  "13009979 54 18131076991262955625",
                  "131258 43 18273222980627202284",
                  "13533116 47 18338791343042447411",
                  "13540713 5 18271260356271444585",
                  "1361 87 18114188566429543619",
                  "13673619 4 17632010854492386482",
                  "13690498 29 18188210905819259223",
                  "13757389 114 17765727823370395152",
                  "13782708 43 18188760778341815711",
                  "14068700 675 18341331085457602534",
                  "14114211 68 17827661440361222236",
                  "14117953 113 18130503042747498631",
                  "14863182 85 18267571580696096664",
                  "15392192 29 18269569264390519379",
                  "16989378 47 18412271622989745654",
                  "17686467 74 18339918213881502906",
                  "1813 80 18338505344879631242",
                  "18222031 100 18339914931529365190",
                  "19026451 147 18335695049041239362",
                  "19319366 153 17982171424277516813",
                  "20775438 99 18122891290371765118",
                  "20775530 9 18341602681756500299",
                  "208703 8 18341336604517244750",
                  "21033650 10 16153698792197964781",
                  "21120745 212 18198067980418500304",
                  "21344244 246 18335993060132741164",
                  "21716022 299 18337405923262371156",
                  "23559900 14 18409158935678538587",
                  "25222932 49 17837774787632927687",
                  "255183 451 18413673504193304711",
                  "3004659 81 18334852810175744303",
                  "345986 75 17775011232430352441",
                  "34797466 226 16878774046164408445",
                  "3737641 26 18262242243683521993",
                  "4280585 95 18263638464478770986",
                  "44280117 145 17983864385640009206",
                  "46194498 28 17895466029081227773",
                  "613672 6 18266437872164306211",
                  "6201320 77 15480441339789729222",
                  "6669772 16 18123196959711137812",
                  "6700243 42 17555477041554473518",
                  "70251023 43 18409733941209475584",
                  "7970288 3 18339642239555611822",
                  "9849439 229 9799106596320504786"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58769, 10, -2 },
                  { 1629, 10, -2 },
                  { 509, 10, -2 },
                  { 17, 10, -1 },
                  { 1831, 10, -2 },
                  { 367, 10, -2 },
                  { -15, 10, -2 },
                  { -2029, 10, -2 },
                  { 624, 10, -2 },
                  { -77, 10, -1 },
                  { 0, 10, 0 },
                  { -25, 10, -2 },
                  { -68, 10, -2 },
                  { 34, 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 { 1243295, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3311, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              83,
              108,
              197,
              77,
              47,
              122,
              240,
              235,
              159,
              115,
              218,
              230,
              88,
              237,
              175,
              236,
              188,
              85,
              200,
              233,
              68,
              239,
              216,
              34,
              105,
              123,
              53,
              12,
              167,
              39,
              193,
              250,
              209,
              132,
              23,
              176,
              87,
              129,
              117,
              243,
              166,
              6,
              177,
              52,
              16,
              168,
              195,
              215,
              162,
              55,
              59,
              208,
              93,
              107,
              202,
              130,
              191,
              205,
              186,
              194,
              232,
              7,
              24,
              222,
              97,
              213,
              180,
              64,
              110,
              95,
              206,
              189,
              228,
              226,
              71,
              196,
              231,
              36,
              35,
              43,
              50,
              179,
              227,
              248,
              42,
              169,
              134,
              217,
              211,
              113,
              76,
              114,
              207,
              66,
              86,
              18,
              67,
              58,
              147,
              212,
              190,
              51,
              90,
              81,
              214,
              182,
              157,
              192,
              140,
              245,
              70,
              10,
              251,
              225,
              20,
              91,
              17,
              128,
              104,
              242,
              220,
              201,
              72,
              63,
              124,
              156,
              57,
              210,
              151,
              135,
              163,
              78,
              221,
              21,
              131,
              32,
              178,
              247,
              109,
              171,
              249,
              143,
              170,
              241,
              48,
              119,
              2,
              173,
              118,
              54,
              204,
              164,
              120,
              46,
              185,
              100,
              234,
              126,
              148,
              9,
              30,
              40,
              203,
              141,
              61,
              121,
              41,
              198,
              4,
              5,
              184,
              98,
              96,
              139,
              99,
              102,
              127,
              199,
              33,
              145,
              45,
              82,
              152,
              238,
              174,
              150,
              3,
              138,
              80,
              65,
              137,
              31,
              160,
              101,
              146,
              60,
              187,
              56,
              84,
              19,
              89,
              244,
              103,
              142,
              183,
              69,
              15,
              26,
              149,
              79,
              25,
              219,
              181,
              27,
              116,
              165,
              133,
              74,
              229,
              75,
              92,
              154,
              224,
              246,
              11,
              155,
              22,
              111,
              37,
              28,
              144,
              158,
              73,
              153,
              29,
              44,
              112,
              8,
              172,
              14,
              49,
              125,
              106,
              94,
              62,
              38,
              161,
              136,
              13,
              223
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.18",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "13 0.28",
          "15 -0.18",
          "16 0.3",
          "17 0.18",
          "18 -0.04",
          "19 0.57",
          "2 -0.18",
          "20 -0.15",
          "21 -0.01",
          "22 0.2",
          "23 0.66",
          "24 -0.14",
          "25 0.06",
          "26 -0.15",
          "27 -0.15",
          "28 0.18",
          "29 -0.15",
          "3 -0.43",
          "30 0.18",
          "4 -0.28",
          "45 0.15",
          "46 0.15",
          "5 -0.57",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.57",
          "7 -0.81",
          "8 -0.66",
          "9 0.48"
        }
      },
      {
        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 {
          "8",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "5 4 15 18 20 21 rings",
          "5 7 11 12 13 14 rings",
          "6 24 26 27 28 29 30 rings",
          "6 8 9 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 1
    }
  }
}