PC-Compounds ::= {
  {
    id {
      id cid 9887712
    },
    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 {
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        20,
        11,
        12,
        8,
        36,
        9,
        37,
        10,
        38,
        14,
        44,
        26,
        27,
        9,
        10,
        29,
        11,
        30,
        12,
        31,
        13,
        32,
        14,
        33,
        15,
        16,
        34,
        35,
        17,
        39,
        18,
        40,
        19,
        20,
        20,
        41,
        21,
        42,
        43,
        22,
        23,
        24,
        45,
        25,
        46,
        26,
        47,
        26,
        48,
        28,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 10,
        bottom 9,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 11,
        bottom 8,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 8,
        bottom 12,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 13,
        bottom 9,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 10,
        bottom 14,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { -18232, 10, -4 },
              { 34605, 10, -4 },
              { 29123, 10, -4 },
              { 17088, 10, -4 },
              { 54268, 10, -4 },
              { 5668, 10, -3 },
              { -58055, 10, -4 },
              { 34283, 10, -4 },
              { 2267, 10, -3 },
              { 42442, 10, -4 },
              { 27487, 10, -4 },
              { 46313, 10, -4 },
              { 15951, 10, -4 },
              { 53519, 10, -4 },
              { 5881, 10, -4 },
              { 15435, 10, -4 },
              { -473, 10, -3 },
              { 4822, 10, -4 },
              { -1533, 10, -3 },
              { -526, 10, -3 },
              { -26799, 10, -4 },
              { -37726, 10, -4 },
              { -26082, 10, -4 },
              { -48285, 10, -4 },
              { -36641, 10, -4 },
              { -47743, 10, -4 },
              { -60474, 10, -4 },
              { -75211, 10, -4 },
              { 40726, 10, -4 },
              { 14831, 10, -4 },
              { 36635, 10, -4 },
              { 34262, 10, -4 },
              { 52925, 10, -4 },
              { 47181, 10, -4 },
              { 62817, 10, -4 },
              { 23728, 10, -4 },
              { 24004, 10, -4 },
              { 59535, 10, -4 },
              { 6344, 10, -4 },
              { 23211, 10, -4 },
              { 4556, 10, -4 },
              { -1918, 10, -3 },
              { -10847, 10, -4 },
              { 4835, 10, -3 },
              { -38621, 10, -4 },
              { -17458, 10, -4 },
              { -56952, 10, -4 },
              { -35699, 10, -4 },
              { -54575, 10, -4 },
              { -57916, 10, -4 },
              { -77414, 10, -4 },
              { -7834, 10, -3 },
              { -81252, 10, -4 }
            },
            y {
              { 41754, 10, -4 },
              { 312, 10, -3 },
              { -35002, 10, -4 },
              { -12087, 10, -4 },
              { -27672, 10, -4 },
              { 11068, 10, -4 },
              { -14847, 10, -4 },
              { -21679, 10, -4 },
              { -11727, 10, -4 },
              { -19751, 10, -4 },
              { 2571, 10, -4 },
              { -506, 10, -3 },
              { 1237, 10, -3 },
              { -2697, 10, -4 },
              { 10436, 10, -4 },
              { 23296, 10, -4 },
              { 19452, 10, -4 },
              { 32313, 10, -4 },
              { 17045, 10, -4 },
              { 30392, 10, -4 },
              { 8486, 10, -4 },
              { 14597, 10, -4 },
              { -5252, 10, -4 },
              { 6708, 10, -4 },
              { -1314, 10, -3 },
              { -716, 10, -3 },
              { -27096, 10, -4 },
              { -30437, 10, -4 },
              { -20883, 10, -4 },
              { -1495, 10, -3 },
              { -23303, 10, -4 },
              { 5877, 10, -4 },
              { -1701, 10, -4 },
              { -5311, 10, -4 },
              { -8421, 10, -4 },
              { -36037, 10, -4 },
              { -9406, 10, -4 },
              { -24527, 10, -4 },
              { 1997, 10, -4 },
              { 24926, 10, -4 },
              { 40787, 10, -4 },
              { 26442, 10, -4 },
              { 12197, 10, -4 },
              { 16051, 10, -4 },
              { 25349, 10, -4 },
              { -1001, 10, -3 },
              { 11426, 10, -4 },
              { -2391, 10, -3 },
              { -35073, 10, -4 },
              { -26356, 10, -4 },
              { -39851, 10, -4 },
              { -31288, 10, -4 },
              { -22481, 10, -4 }
            },
            z {
              { 4026, 10, -4 },
              { -517, 10, -3 },
              { 9355, 10, -4 },
              { 2327, 10, -3 },
              { -267, 10, -3 },
              { -19454, 10, -4 },
              { 4302, 10, -4 },
              { 9387, 10, -4 },
              { 10138, 10, -4 },
              { -3394, 10, -4 },
              { 7234, 10, -4 },
              { -52, 10, -2 },
              { 6355, 10, -4 },
              { -18433, 10, -4 },
              { -309, 10, -3 },
              { 14994, 10, -4 },
              { -3897, 10, -4 },
              { 14187, 10, -4 },
              { -14156, 10, -4 },
              { 4741, 10, -4 },
              { -9206, 10, -4 },
              { -332, 10, -3 },
              { -10677, 10, -4 },
              { 1247, 10, -4 },
              { -6111, 10, -4 },
              { -149, 10, -4 },
              { -2604, 10, -4 },
              { -1705, 10, -4 },
              { 18229, 10, -4 },
              { 3194, 10, -4 },
              { -11995, 10, -4 },
              { 1523, 10, -3 },
              { 2905, 10, -4 },
              { -26972, 10, -4 },
              { -19062, 10, -4 },
              { 17381, 10, -4 },
              { 29559, 10, -4 },
              { 4876, 10, -4 },
              { -9928, 10, -4 },
              { 22406, 10, -4 },
              { 20992, 10, -4 },
              { -18316, 10, -4 },
              { -22955, 10, -4 },
              { -18847, 10, -4 },
              { -2482, 10, -4 },
              { -15253, 10, -4 },
              { 5797, 10, -4 },
              { -7141, 10, -4 },
              { 2043, 10, -4 },
              { -13249, 10, -4 },
              { -6817, 10, -4 },
              { 8755, 10, -4 },
              { -6191, 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 "0096DFE000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 837745, 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 { 65988, 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 {
                  "10928967 22 18271229569560673695",
                  "11315621 136 18193564368243929310",
                  "114674 6 18044642329720605387",
                  "117089 54 18341902831267787031",
                  "11796584 16 18264485074983020885",
                  "11991303 11 17825942625479881597",
                  "12553582 1 18272073985810563373",
                  "12633257 1 14548727426499225849",
                  "12788726 201 18199755747688204904",
                  "13103583 49 18131082502402185713",
                  "13135754 10 17345205410470220681",
                  "13383661 66 17773896224160360334",
                  "13533116 47 18196368346306299419",
                  "1361 2 17605006964946949604",
                  "13631057 29 18408325471489043892",
                  "13690498 29 18334011697050318573",
                  "13726171 33 17916600734839180136",
                  "13911852 28 18413101780297002007",
                  "14251757 5 18409170973976224411",
                  "14251764 30 18342177760813733431",
                  "14420673 8 18341897325646246423",
                  "14866123 147 18126000456695635577",
                  "15250474 111 18118400640291662866",
                  "15537594 2 18335709312564202449",
                  "16991981 162 16083317871392170725",
                  "17909252 39 18271241617539810514",
                  "19319366 153 18187076287235281038",
                  "20028762 73 16975314657794371748",
                  "20775530 9 18338785802118151039",
                  "21033648 29 15626223455843393705",
                  "21054139 6 18113900408514816266",
                  "21774942 28 12613572650751398215",
                  "22950370 63 18411984637221853261",
                  "235170 7 16660637423533248143",
                  "23845131 108 16683991399312658561",
                  "24893989 43 17556018335645498575",
                  "25222932 49 18341327876853815166",
                  "2838139 119 9079108947570029449",
                  "329604 57 18409451354252810606",
                  "3737641 26 18412538833974143593",
                  "4058900 60 17046272195029916897",
                  "44880168 125 17131835326355536863",
                  "5309563 4 18412259532746841091",
                  "57527585 21 16083089216060441940",
                  "5912855 24 18269285564478116800",
                  "6823239 73 18341885311926179859",
                  "7097593 13 17984971851003748677",
                  "7970288 3 18341609291843557327",
                  "86090 222 17532365560473504027",
                  "8863177 126 18341330089120291351"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54288, 10, -2 },
                  { 1461, 10, -2 },
                  { 453, 10, -2 },
                  { 149, 10, -2 },
                  { 1165, 10, -2 },
                  { 123, 10, -2 },
                  { -1, 10, -2 },
                  { -1686, 10, -2 },
                  { 383, 10, -2 },
                  { 193, 10, -2 },
                  { -139, 10, -2 },
                  { -187, 10, -2 },
                  { 18, 10, -2 },
                  { -31, 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 { 1143508, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3059, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              272,
              273,
              2,
              69,
              91,
              295,
              301,
              26,
              253,
              228,
              287,
              199,
              224,
              60,
              28,
              59,
              165,
              305,
              113,
              120,
              239,
              77,
              269,
              187,
              198,
              129,
              148,
              15,
              173,
              189,
              270,
              10,
              257,
              215,
              184,
              84,
              18,
              30,
              56,
              222,
              42,
              128,
              244,
              181,
              73,
              193,
              86,
              241,
              58,
              223,
              192,
              258,
              156,
              126,
              50,
              175,
              292,
              118,
              11,
              250,
              142,
              267,
              278,
              167,
              255,
              218,
              9,
              17,
              83,
              261,
              20,
              121,
              265,
              85,
              155,
              243,
              284,
              293,
              74,
              144,
              48,
              309,
              147,
              38,
              245,
              33,
              32,
              200,
              41,
              157,
              61,
              98,
              71,
              124,
              105,
              55,
              280,
              283,
              203,
              52,
              21,
              51,
              300,
              296,
              217,
              271,
              268,
              166,
              103,
              170,
              112,
              107,
              311,
              131,
              290,
              263,
              82,
              62,
              286,
              151,
              80,
              277,
              81,
              104,
              212,
              304,
              111,
              125,
              12,
              211,
              88,
              252,
              183,
              240,
              214,
              236,
              163,
              3,
              132,
              207,
              135,
              216,
              46,
              191,
              37,
              178,
              29,
              141,
              149,
              143,
              206,
              161,
              202,
              24,
              47,
              145,
              233,
              70,
              76,
              169,
              110,
              5,
              44,
              194,
              160,
              213,
              299,
              7,
              136,
              106,
              266,
              289,
              100,
              23,
              294,
              127,
              162,
              133,
              34,
              13,
              288,
              195,
              231,
              186,
              116,
              130,
              4,
              14,
              89,
              180,
              291,
              171,
              275,
              246,
              6,
              232,
              139,
              238,
              190,
              45,
              210,
              185,
              308,
              279,
              168,
              63,
              19,
              92,
              208,
              115,
              234,
              79,
              153,
              78,
              119,
              254,
              72,
              196,
              97,
              249,
              39,
              247,
              36,
              235,
              230,
              108,
              152,
              87,
              138,
              179,
              8,
              307,
              96,
              220,
              123,
              303,
              225,
              209,
              229,
              49,
              177,
              93,
              57,
              22,
              16,
              242,
              65,
              94,
              259,
              150,
              31,
              297,
              27,
              282,
              302,
              40,
              262,
              188,
              251,
              154,
              99,
              205,
              66,
              197,
              54,
              95,
              64,
              43,
              281,
              75,
              68,
              25,
              227,
              122,
              90,
              172,
              164,
              102,
              53,
              159,
              117,
              134,
              298,
              226,
              221,
              204,
              312,
              248,
              182,
              35,
              285,
              256,
              176,
              114,
              237,
              174,
              158,
              101,
              219,
              109,
              140,
              260,
              310,
              264,
              201,
              67,
              137,
              276,
              274,
              306,
              146
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.18",
          "10 0.28",
          "11 0.42",
          "12 0.28",
          "13 -0.14",
          "14 0.28",
          "15 -0.15",
          "16 -0.15",
          "17 -0.14",
          "18 -0.15",
          "19 0.29",
          "2 -0.56",
          "20 0.18",
          "21 -0.14",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 0.28",
          "3 -0.68",
          "36 0.4",
          "37 0.4",
          "38 0.4",
          "39 0.15",
          "4 -0.68",
          "40 0.15",
          "41 0.15",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.68",
          "6 -0.68",
          "7 -0.36",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 72, 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 {
          "13",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "6 13 15 16 17 18 20 rings",
          "6 2 8 9 10 11 12 rings",
          "6 21 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}