PC-Compounds ::= {
  {
    id {
      id cid 59823
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        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,
        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,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        16,
        18,
        29,
        14,
        47,
        17,
        22,
        11,
        12,
        13,
        8,
        15,
        16,
        16,
        19,
        9,
        10,
        30,
        11,
        31,
        32,
        12,
        33,
        34,
        35,
        36,
        37,
        38,
        14,
        39,
        40,
        17,
        41,
        42,
        43,
        44,
        45,
        46,
        19,
        20,
        21,
        23,
        48,
        24,
        49,
        25,
        26,
        24,
        50,
        51,
        27,
        52,
        28,
        53,
        29,
        54,
        29,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 3,
        top 13,
        bottom 17,
        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
        },
        conformers {
          {
            x {
              { -47345, 10, -4 },
              { 18596, 10, -4 },
              { 49371, 10, -4 },
              { 40125, 10, -4 },
              { 1399, 10, -3 },
              { -28174, 10, -4 },
              { -21932, 10, -4 },
              { -14582, 10, -4 },
              { -7262, 10, -4 },
              { -7331, 10, -4 },
              { 755, 10, -3 },
              { 7487, 10, -4 },
              { 28245, 10, -4 },
              { 35505, 10, -4 },
              { -3888, 10, -3 },
              { -31069, 10, -4 },
              { 34249, 10, -4 },
              { -42135, 10, -4 },
              { -28158, 10, -4 },
              { -49861, 10, -4 },
              { -2171, 10, -3 },
              { 34758, 10, -4 },
              { -4323, 10, -3 },
              { -2934, 10, -3 },
              { 29044, 10, -4 },
              { 35069, 10, -4 },
              { 23572, 10, -4 },
              { 29598, 10, -4 },
              { 23849, 10, -4 },
              { -14351, 10, -4 },
              { -11881, 10, -4 },
              { -784, 10, -3 },
              { -11981, 10, -4 },
              { -7907, 10, -4 },
              { 8582, 10, -4 },
              { 11892, 10, -4 },
              { 12312, 10, -4 },
              { 8501, 10, -4 },
              { 29833, 10, -4 },
              { 32946, 10, -4 },
              { 32178, 10, -4 },
              { -45142, 10, -4 },
              { -4508, 10, -3 },
              { -34936, 10, -4 },
              { 23685, 10, -4 },
              { 39872, 10, -4 },
              { 52904, 10, -4 },
              { -60709, 10, -4 },
              { -10863, 10, -4 },
              { -49022, 10, -4 },
              { -24355, 10, -4 },
              { 28905, 10, -4 },
              { 39526, 10, -4 },
              { 19148, 10, -4 },
              { 29808, 10, -4 }
            },
            y {
              { 6736, 10, -4 },
              { -49084, 10, -4 },
              { 26065, 10, -4 },
              { 471, 10, -4 },
              { 23636, 10, -4 },
              { 24926, 10, -4 },
              { 2377, 10, -4 },
              { 29812, 10, -4 },
              { 26787, 10, -4 },
              { 23267, 10, -4 },
              { 30496, 10, -4 },
              { 27075, 10, -4 },
              { 26879, 10, -4 },
              { 22896, 10, -4 },
              { 34815, 10, -4 },
              { 11488, 10, -4 },
              { 804, 10, -3 },
              { -9539, 10, -4 },
              { -9899, 10, -4 },
              { -2115, 10, -3 },
              { -22335, 10, -4 },
              { -1189, 10, -3 },
              { -33326, 10, -4 },
              { -33933, 10, -4 },
              { -19093, 10, -4 },
              { -17125, 10, -4 },
              { -31683, 10, -4 },
              { -29714, 10, -4 },
              { -36994, 10, -4 },
              { 4068, 10, -3 },
              { 32478, 10, -4 },
              { 16281, 10, -4 },
              { 26464, 10, -4 },
              { 12345, 10, -4 },
              { 41389, 10, -4 },
              { 2759, 10, -3 },
              { 21661, 10, -4 },
              { 37798, 10, -4 },
              { 37598, 10, -4 },
              { 2175, 10, -3 },
              { 2887, 10, -3 },
              { 32702, 10, -4 },
              { 35175, 10, -4 },
              { 4494, 10, -3 },
              { 5596, 10, -4 },
              { 5895, 10, -4 },
              { 20524, 10, -4 },
              { -20751, 10, -4 },
              { -22921, 10, -4 },
              { -42434, 10, -4 },
              { -43493, 10, -4 },
              { -15471, 10, -4 },
              { -11482, 10, -4 },
              { -37384, 10, -4 },
              { -3385, 10, -3 }
            },
            z {
              { 402, 10, -4 },
              { 7452, 10, -4 },
              { -8004, 10, -4 },
              { -2296, 10, -4 },
              { 284, 10, -3 },
              { 2956, 10, -4 },
              { -242, 10, -4 },
              { 3645, 10, -4 },
              { -9426, 10, -4 },
              { 15393, 10, -4 },
              { -8448, 10, -4 },
              { 15563, 10, -4 },
              { 334, 10, -3 },
              { -9532, 10, -4 },
              { 4294, 10, -4 },
              { 1053, 10, -4 },
              { -12835, 10, -4 },
              { -1901, 10, -4 },
              { -1967, 10, -4 },
              { -3533, 10, -4 },
              { -3729, 10, -4 },
              { 133, 10, -4 },
              { -5258, 10, -4 },
              { -5358, 10, -4 },
              { -10299, 10, -4 },
              { 13014, 10, -4 },
              { -7822, 10, -4 },
              { 15492, 10, -4 },
              { 5074, 10, -4 },
              { 5188, 10, -4 },
              { -17596, 10, -4 },
              { -12416, 10, -4 },
              { 24808, 10, -4 },
              { 15348, 10, -4 },
              { -753, 10, -3 },
              { -18054, 10, -4 },
              { 23794, 10, -4 },
              { 17698, 10, -4 },
              { 5168, 10, -4 },
              { 11837, 10, -4 },
              { -18061, 10, -4 },
              { 13034, 10, -4 },
              { -4733, 10, -4 },
              { 5718, 10, -4 },
              { -14451, 10, -4 },
              { -22002, 10, -4 },
              { -834, 10, -4 },
              { -3465, 10, -4 },
              { -3821, 10, -4 },
              { -6538, 10, -4 },
              { -6711, 10, -4 },
              { -20533, 10, -4 },
              { 21156, 10, -4 },
              { -15938, 10, -4 },
              { 25532, 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 "0000E9AF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 784046, 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 { 45749, 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 {
                  "1100329 8 18052542075963673321",
                  "11186622 123 18411419548290251100",
                  "114674 6 17766835409346166817",
                  "13122387 1 18411982455262643222",
                  "13383661 66 17628389204792427910",
                  "1361 2 17546719821843962883",
                  "13631057 29 18198913680753628052",
                  "14117953 113 17329991296399090733",
                  "14931854 50 18265900339811083614",
                  "15250474 111 18410572877182186333",
                  "15320467 1 18194965364240918782",
                  "16628084 112 18337946780826681013",
                  "19930381 70 18337949125151109739",
                  "20764821 26 17758684733754695322",
                  "20775530 9 18410853239672300415",
                  "22113638 7 17833266424221745414",
                  "22393880 68 18341624719645432436",
                  "229767 44 17112395728906888042",
                  "23559900 14 17914059698551315244",
                  "3246872 21 18124029289359294759",
                  "3680242 22 17979646628200657145",
                  "4394409 98 17396123652455788533",
                  "463206 1 17764591314777721943",
                  "474144 1 18334009489152570594",
                  "5309563 4 17979921836915093055",
                  "6433294 58 18411982446788473852",
                  "6823239 73 17987816111306186166"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5667, 10, -1 },
                  { 1024, 10, -2 },
                  { 674, 10, -2 },
                  { 123, 10, -2 },
                  { 3, 10, 0 },
                  { 282, 10, -2 },
                  { 25, 10, -2 },
                  { 317, 10, -2 },
                  { -126, 10, -2 },
                  { -99, 10, -2 },
                  { 69, 10, -2 },
                  { -104, 10, -2 },
                  { -14, 10, -2 },
                  { -227, 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 { 1201818, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3206, 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,
              235,
              17,
              66,
              341,
              212,
              52,
              357,
              295,
              162,
              194,
              37,
              380,
              276,
              242,
              319,
              320,
              238,
              254,
              72,
              164,
              272,
              229,
              321,
              290,
              145,
              340,
              177,
              171,
              338,
              199,
              110,
              345,
              91,
              328,
              261,
              219,
              181,
              73,
              33,
              215,
              315,
              334,
              45,
              270,
              175,
              198,
              68,
              257,
              122,
              127,
              64,
              344,
              205,
              201,
              71,
              166,
              153,
              119,
              322,
              263,
              46,
              174,
              103,
              381,
              202,
              376,
              298,
              38,
              355,
              288,
              106,
              10,
              284,
              165,
              302,
              57,
              370,
              152,
              291,
              323,
              234,
              207,
              88,
              221,
              279,
              210,
              193,
              378,
              65,
              299,
              186,
              262,
              363,
              115,
              94,
              50,
              325,
              185,
              144,
              343,
              120,
              151,
              293,
              155,
              163,
              300,
              168,
              81,
              105,
              222,
              243,
              137,
              358,
              139,
              124,
              339,
              114,
              366,
              70,
              89,
              190,
              126,
              44,
              54,
              204,
              224,
              148,
              362,
              373,
              228,
              27,
              365,
              192,
              180,
              296,
              292,
              42,
              367,
              281,
              125,
              331,
              83,
              348,
              184,
              159,
              359,
              170,
              280,
              225,
              241,
              18,
              273,
              255,
              264,
              178,
              267,
              324,
              354,
              332,
              217,
              274,
              59,
              109,
              196,
              97,
              233,
              146,
              287,
              313,
              20,
              74,
              102,
              356,
              350,
              61,
              133,
              307,
              316,
              256,
              149,
              134,
              140,
              342,
              311,
              203,
              303,
              39,
              130,
              347,
              49,
              143,
              158,
              200,
              209,
              187,
              374,
              176,
              285,
              90,
              56,
              251,
              21,
              132,
              118,
              369,
              250,
              211,
              216,
              28,
              259,
              314,
              248,
              182,
              361,
              379,
              141,
              135,
              277,
              351,
              278,
              308,
              26,
              121,
              265,
              245,
              213,
              330,
              117,
              108,
              266,
              154,
              349,
              286,
              197,
              223,
              161,
              310,
              48,
              188,
              79,
              13,
              297,
              239,
              309,
              150,
              113,
              317,
              283,
              173,
              220,
              93,
              337,
              189,
              67,
              112,
              62,
              230,
              80,
              260,
              25,
              41,
              19,
              372,
              360,
              269,
              179,
              98,
              77,
              142,
              60,
              131,
              375,
              252,
              75,
              82,
              16,
              31,
              294,
              123,
              195,
              240,
              157,
              377,
              237,
              249,
              258,
              2,
              15,
              282,
              312,
              96,
              55,
              214,
              5,
              327,
              231,
              172,
              336,
              333,
              329,
              6,
              169,
              244,
              22,
              268,
              218,
              29,
              116,
              138,
              14,
              58,
              247,
              364,
              51,
              3,
              353,
              226,
              86,
              368,
              4,
              275,
              63,
              227,
              346,
              32,
              84,
              156,
              306,
              271,
              318,
              36,
              371,
              100,
              236,
              352,
              7,
              129,
              104,
              208,
              246,
              289,
              301,
              305,
              92,
              78,
              85,
              30,
              40,
              23,
              47,
              147,
              304,
              136,
              11,
              160,
              95,
              69,
              12,
              53,
              99,
              183,
              35,
              34,
              167,
              191,
              232,
              9,
              206,
              24,
              128,
              107,
              8,
              111,
              87,
              43,
              335,
              101,
              253,
              76,
              326
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.08",
          "11 0.27",
          "12 0.27",
          "13 0.27",
          "14 0.28",
          "15 0.37",
          "16 0.46",
          "17 0.28",
          "18 0.04",
          "19 0.23",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.19",
          "3 -0.68",
          "4 -0.36",
          "47 0.4",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.82",
          "7 -0.57",
          "8 0.37"
        }
      },
      {
        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 { 82, 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 {
          "9",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 cation",
          "3 6 7 16 cation",
          "5 1 7 16 18 19 rings",
          "6 18 19 20 21 23 24 rings",
          "6 22 25 26 27 28 29 rings",
          "6 5 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}