PC-Compounds ::= {
  {
    id {
      id cid 17402279
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        31,
        31,
        32
      },
      aid2 {
        12,
        18,
        7,
        8,
        12,
        9,
        13,
        15,
        18,
        43,
        29,
        32,
        11,
        33,
        34,
        13,
        17,
        10,
        12,
        14,
        35,
        36,
        16,
        37,
        38,
        19,
        18,
        39,
        40,
        20,
        23,
        41,
        24,
        25,
        21,
        42,
        22,
        44,
        26,
        29,
        22,
        45,
        46,
        47,
        48,
        49,
        27,
        50,
        28,
        51,
        31,
        52,
        30,
        53,
        30,
        54,
        55,
        56,
        32,
        57,
        58
      },
      order {
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 5,
        top 20,
        bottom 23,
        below 41,
        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,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 5824, 10, -4 },
              { -47293, 10, -4 },
              { 7933, 10, -4 },
              { -20056, 10, -4 },
              { -27564, 10, -4 },
              { -19063, 10, -4 },
              { 22361, 10, -4 },
              { 1058, 10, -4 },
              { -13831, 10, -4 },
              { -21533, 10, -4 },
              { 26137, 10, -4 },
              { 1048, 10, -4 },
              { -12809, 10, -4 },
              { -26229, 10, -4 },
              { -33429, 10, -4 },
              { 41054, 10, -4 },
              { 7653, 10, -4 },
              { -35066, 10, -4 },
              { -19849, 10, -4 },
              { -23955, 10, -4 },
              { 533, 10, -4 },
              { -1322, 10, -3 },
              { -38114, 10, -4 },
              { 4806, 10, -3 },
              { 47842, 10, -4 },
              { -11839, 10, -4 },
              { 6185, 10, -3 },
              { 61632, 10, -4 },
              { -27072, 10, -4 },
              { 68636, 10, -4 },
              { -3331, 10, -4 },
              { -737, 10, -3 },
              { 2728, 10, -3 },
              { 26272, 10, -4 },
              { -1549, 10, -3 },
              { -30199, 10, -4 },
              { 21677, 10, -4 },
              { 21766, 10, -4 },
              { -17644, 10, -4 },
              { -32029, 10, -4 },
              { -42391, 10, -4 },
              { 18331, 10, -4 },
              { -17505, 10, -4 },
              { -30611, 10, -4 },
              { 5741, 10, -4 },
              { -1878, 10, -3 },
              { -29878, 10, -4 },
              { -42553, 10, -4 },
              { -45664, 10, -4 },
              { 42884, 10, -4 },
              { 42494, 10, -4 },
              { -884, 10, -3 },
              { 67306, 10, -4 },
              { 66919, 10, -4 },
              { -36415, 10, -4 },
              { 79374, 10, -4 },
              { 6178, 10, -4 },
              { -1085, 10, -4 }
            },
            y {
              { -31159, 10, -4 },
              { -21018, 10, -4 },
              { -8968, 10, -4 },
              { -9989, 10, -4 },
              { -10081, 10, -4 },
              { 34452, 10, -4 },
              { -8446, 10, -4 },
              { 2491, 10, -4 },
              { -20402, 10, -4 },
              { -32954, 10, -4 },
              { -3803, 10, -4 },
              { -20703, 10, -4 },
              { 1656, 10, -4 },
              { -32794, 10, -4 },
              { 2529, 10, -4 },
              { -2968, 10, -4 },
              { 14515, 10, -4 },
              { -20877, 10, -4 },
              { 12789, 10, -4 },
              { 1404, 10, -3 },
              { 25531, 10, -4 },
              { 24674, 10, -4 },
              { 1992, 10, -4 },
              { -14062, 10, -4 },
              { 8897, 10, -4 },
              { 15018, 10, -4 },
              { -13292, 10, -4 },
              { 9665, 10, -4 },
              { 23927, 10, -4 },
              { -143, 10, -3 },
              { 25702, 10, -4 },
              { 35067, 10, -4 },
              { -2628, 10, -4 },
              { -18623, 10, -4 },
              { -41838, 10, -4 },
              { -33339, 10, -4 },
              { 6009, 10, -4 },
              { -10542, 10, -4 },
              { -32993, 10, -4 },
              { -41865, 10, -4 },
              { 3954, 10, -4 },
              { 15839, 10, -4 },
              { -1117, 10, -3 },
              { 12218, 10, -4 },
              { 34793, 10, -4 },
              { 33233, 10, -4 },
              { -249, 10, -4 },
              { 11528, 10, -4 },
              { -5829, 10, -4 },
              { -23364, 10, -4 },
              { 17598, 10, -4 },
              { 7529, 10, -4 },
              { -21932, 10, -4 },
              { 189, 10, -2 },
              { 23781, 10, -4 },
              { -831, 10, -4 },
              { 26648, 10, -4 },
              { 43575, 10, -4 }
            },
            z {
              { -5293, 10, -4 },
              { 7815, 10, -4 },
              { -12401, 10, -4 },
              { -16341, 10, -4 },
              { 13365, 10, -4 },
              { 2682, 10, -4 },
              { -10371, 10, -4 },
              { -17291, 10, -4 },
              { -11897, 10, -4 },
              { -8875, 10, -4 },
              { 3674, 10, -4 },
              { -9527, 10, -4 },
              { -19133, 10, -4 },
              { 5574, 10, -4 },
              { 17285, 10, -4 },
              { 5785, 10, -4 },
              { -20315, 10, -4 },
              { 8924, 10, -4 },
              { -23939, 10, -4 },
              { 14679, 10, -4 },
              { -25096, 10, -4 },
              { -26911, 10, -4 },
              { 31812, 10, -4 },
              { 10521, 10, -4 },
              { 2997, 10, -4 },
              { 2143, 10, -3 },
              { 12471, 10, -4 },
              { 4947, 10, -4 },
              { 5485, 10, -4 },
              { 9683, 10, -4 },
              { 1882, 10, -3 },
              { 9441, 10, -4 },
              { -18233, 10, -4 },
              { -11734, 10, -4 },
              { -10936, 10, -4 },
              { -15589, 10, -4 },
              { 5759, 10, -4 },
              { 11163, 10, -4 },
              { 124, 10, -2 },
              { 7648, 10, -4 },
              { 11103, 10, -4 },
              { -18919, 10, -4 },
              { 14318, 10, -4 },
              { -25411, 10, -4 },
              { -27344, 10, -4 },
              { -30615, 10, -4 },
              { 38684, 10, -4 },
              { 34874, 10, -4 },
              { 33186, 10, -4 },
              { 12709, 10, -4 },
              { -717, 10, -4 },
              { 28704, 10, -4 },
              { 16154, 10, -4 },
              { 2771, 10, -4 },
              { -4, 10, -3 },
              { 11198, 10, -4 },
              { 23936, 10, -4 },
              { 7026, 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 "010989A700000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 812047, 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 { 45703, 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 {
                  "10674148 151 13118271603635933079",
                  "11582403 64 15869944364183587908",
                  "12156800 1 17556615288500787084",
                  "12166972 35 18049430737240991671",
                  "12373685 5 9511189509160157724",
                  "12422481 6 18336274457346496102",
                  "12655364 131 17405122055939864890",
                  "13383661 66 15141259736145133744",
                  "13583140 156 17750788858062890560",
                  "13994607 96 17846490401098811828",
                  "14856354 85 18201442540781542870",
                  "15274700 34 18042994037732961521",
                  "15513586 35 17702088378449514776",
                  "17492 54 16269932486822824537",
                  "18336668 15 18265616661695445483",
                  "20764821 26 16198999843840720488",
                  "20905425 154 16262963026601424645",
                  "21756936 100 17489866017059861962",
                  "22121540 332 15480462333051703888",
                  "23419403 2 18123169458792383095",
                  "3027735 51 13334731310950346608",
                  "3459 110 18334012766370528768",
                  "35225 105 18117537558086640953",
                  "392239 28 18201445791279994899",
                  "460360 51 18263922130195290526",
                  "469060 322 18040715896161435282",
                  "484985 159 18339909459725160398",
                  "513202 73 17822568309845124122",
                  "56638632 33 17755590686912926859",
                  "57527573 199 14531894620626639838",
                  "7288768 16 18054785087852316884"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62688, 10, -2 },
                  { 1047, 10, -2 },
                  { 413, 10, -2 },
                  { 288, 10, -2 },
                  { 2396, 10, -2 },
                  { 1, 10, -2 },
                  { 35, 10, -2 },
                  { 352, 10, -2 },
                  { -746, 10, -2 },
                  { -41, 10, -1 },
                  { 38, 10, -2 },
                  { -267, 10, -2 },
                  { -166, 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 { 1353317, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3399, 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 {
              3,
              66,
              199,
              311,
              163,
              13,
              81,
              160,
              241,
              201,
              35,
              206,
              224,
              36,
              215,
              356,
              5,
              262,
              177,
              155,
              130,
              57,
              178,
              340,
              204,
              322,
              239,
              107,
              157,
              1,
              61,
              302,
              227,
              324,
              110,
              217,
              164,
              74,
              223,
              342,
              88,
              305,
              103,
              19,
              161,
              149,
              245,
              185,
              2,
              264,
              321,
              337,
              228,
              171,
              214,
              256,
              193,
              190,
              132,
              111,
              181,
              47,
              119,
              336,
              124,
              334,
              39,
              346,
              15,
              82,
              175,
              96,
              291,
              128,
              242,
              121,
              70,
              284,
              194,
              295,
              294,
              249,
              126,
              179,
              320,
              91,
              14,
              71,
              251,
              207,
              144,
              244,
              142,
              296,
              351,
              333,
              196,
              106,
              102,
              125,
              198,
              240,
              353,
              29,
              335,
              200,
              52,
              58,
              277,
              165,
              319,
              109,
              230,
              69,
              7,
              208,
              116,
              94,
              301,
              216,
              146,
              318,
              166,
              260,
              150,
              33,
              269,
              143,
              225,
              257,
              176,
              189,
              48,
              123,
              258,
              133,
              112,
              114,
              341,
              310,
              53,
              313,
              22,
              328,
              285,
              115,
              40,
              212,
              186,
              80,
              162,
              184,
              282,
              247,
              255,
              68,
              34,
              67,
              314,
              122,
              299,
              76,
              97,
              16,
              329,
              113,
              281,
              63,
              98,
              51,
              205,
              73,
              290,
              211,
              209,
              172,
              54,
              60,
              120,
              288,
              72,
              232,
              152,
              46,
              154,
              352,
              349,
              62,
              141,
              101,
              347,
              220,
              50,
              273,
              86,
              168,
              344,
              6,
              229,
              8,
              169,
              267,
              92,
              43,
              170,
              44,
              191,
              108,
              237,
              28,
              331,
              65,
              358,
              306,
              250,
              84,
              303,
              192,
              93,
              231,
              266,
              183,
              167,
              174,
              327,
              309,
              293,
              129,
              139,
              222,
              307,
              274,
              338,
              348,
              339,
              271,
              4,
              56,
              270,
              202,
              117,
              32,
              275,
              87,
              17,
              219,
              104,
              64,
              343,
              325,
              283,
              261,
              326,
              99,
              213,
              233,
              153,
              145,
              173,
              100,
              286,
              59,
              317,
              316,
              248,
              12,
              272,
              279,
              300,
              83,
              246,
              280,
              140,
              78,
              263,
              234,
              330,
              30,
              20,
              151,
              188,
              187,
              55,
              90,
              135,
              253,
              236,
              238,
              27,
              38,
              158,
              197,
              289,
              210,
              10,
              259,
              79,
              49,
              9,
              304,
              276,
              180,
              118,
              156,
              218,
              41,
              31,
              24,
              26,
              287,
              75,
              268,
              312,
              147,
              354,
              42,
              243,
              11,
              148,
              137,
              323,
              131,
              345,
              195,
              357,
              18,
              221,
              136,
              45,
              105,
              332,
              77,
              252,
              85,
              298,
              182,
              95,
              254,
              138,
              308,
              127,
              89,
              203,
              355,
              134,
              25,
              297,
              37,
              292,
              315,
              350,
              265,
              226,
              21,
              23,
              235,
              159,
              278
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.57",
          "10 0.06",
          "11 0.14",
          "12 0.63",
          "13 0.18",
          "14 0.06",
          "15 0.44",
          "16 -0.14",
          "17 -0.15",
          "18 0.57",
          "19 -0.15",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.16",
          "3 -0.48",
          "30 -0.15",
          "31 -0.15",
          "32 0.16",
          "4 -0.63",
          "42 0.15",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.73",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.62",
          "7 0.3",
          "8 0.12",
          "9 0.39"
        }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "6 16 24 25 27 28 30 rings",
          "6 3 4 8 9 12 13 rings",
          "6 6 20 26 29 31 32 rings",
          "6 8 13 17 19 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 4
    }
  }
}