PC-Compounds ::= {
  {
    id {
      id cid 4516886
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        o,
        o,
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37
      },
      aid2 {
        16,
        21,
        14,
        57,
        14,
        23,
        8,
        11,
        41,
        20,
        27,
        28,
        27,
        36,
        9,
        14,
        38,
        10,
        39,
        40,
        12,
        13,
        15,
        19,
        17,
        42,
        18,
        43,
        22,
        23,
        17,
        18,
        44,
        45,
        24,
        46,
        21,
        47,
        48,
        49,
        50,
        25,
        51,
        26,
        25,
        52,
        53,
        29,
        30,
        31,
        54,
        55,
        56,
        32,
        58,
        33,
        59,
        34,
        60,
        35,
        61,
        35,
        62,
        37,
        63,
        64,
        37,
        65,
        66
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 14,
        below 38,
        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,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 3767, 10, -3 },
              { -5675, 10, -4 },
              { -3794, 10, -4 },
              { -1281, 10, -3 },
              { -20507, 10, -4 },
              { 48267, 10, -4 },
              { 37034, 10, -4 },
              { -17559, 10, -4 },
              { -10818, 10, -4 },
              { 2158, 10, -4 },
              { -31711, 10, -4 },
              { 1976, 10, -4 },
              { 14007, 10, -4 },
              { -8382, 10, -4 },
              { -34256, 10, -4 },
              { 25976, 10, -4 },
              { 13965, 10, -4 },
              { 25997, 10, -4 },
              { -41022, 10, -4 },
              { 56506, 10, -4 },
              { 48002, 10, -4 },
              { -4562, 10, -3 },
              { -24981, 10, -4 },
              { -52385, 10, -4 },
              { -54684, 10, -4 },
              { -29577, 10, -4 },
              { 44696, 10, -4 },
              { 43757, 10, -4 },
              { -43057, 10, -4 },
              { -20159, 10, -4 },
              { 49246, 10, -4 },
              { -47355, 10, -4 },
              { -24457, 10, -4 },
              { 45784, 10, -4 },
              { -38055, 10, -4 },
              { 33872, 10, -4 },
              { 37953, 10, -4 },
              { -26577, 10, -4 },
              { -8872, 10, -4 },
              { -17496, 10, -4 },
              { -1368, 10, -3 },
              { -7291, 10, -4 },
              { 14204, 10, -4 },
              { 1389, 10, -3 },
              { 3515, 10, -3 },
              { -39781, 10, -4 },
              { 65149, 10, -4 },
              { 60925, 10, -4 },
              { 54286, 10, -4 },
              { 43879, 10, -4 },
              { -47045, 10, -4 },
              { -59393, 10, -4 },
              { -63311, 10, -4 },
              { 47941, 10, -4 },
              { 32824, 10, -4 },
              { 46848, 10, -4 },
              { 3, 10, -2 },
              { -51177, 10, -4 },
              { -9528, 10, -4 },
              { 55427, 10, -4 },
              { -57966, 10, -4 },
              { -1722, 10, -3 },
              { 49191, 10, -4 },
              { -41409, 10, -4 },
              { 27745, 10, -4 },
              { 35135, 10, -4 }
            },
            y {
              { 15764, 10, -4 },
              { 38934, 10, -4 },
              { 16444, 10, -4 },
              { -8537, 10, -4 },
              { 15822, 10, -4 },
              { -10006, 10, -4 },
              { -28728, 10, -4 },
              { 28914, 10, -4 },
              { 37649, 10, -4 },
              { 31791, 10, -4 },
              { 13082, 10, -4 },
              { 23259, 10, -4 },
              { 35059, 10, -4 },
              { 27122, 10, -4 },
              { 206, 10, -4 },
              { 21043, 10, -4 },
              { 17849, 10, -4 },
              { 29649, 10, -4 },
              { 23282, 10, -4 },
              { 1794, 10, -4 },
              { 13648, 10, -4 },
              { -2348, 10, -4 },
              { -10729, 10, -4 },
              { 20728, 10, -4 },
              { 7913, 10, -4 },
              { -24793, 10, -4 },
              { -17626, 10, -4 },
              { -14022, 10, -4 },
              { -27476, 10, -4 },
              { -3453, 10, -3 },
              { -13374, 10, -4 },
              { -40619, 10, -4 },
              { -47673, 10, -4 },
              { -20827, 10, -4 },
              { -50717, 10, -4 },
              { -3572, 10, -3 },
              { -32227, 10, -4 },
              { 33675, 10, -4 },
              { 47673, 10, -4 },
              { 39314, 10, -4 },
              { 8455, 10, -4 },
              { 20748, 10, -4 },
              { 41891, 10, -4 },
              { 11155, 10, -4 },
              { 32665, 10, -4 },
              { 33463, 10, -4 },
              { 342, 10, -4 },
              { 4139, 10, -4 },
              { 22623, 10, -4 },
              { 11869, 10, -4 },
              { -11467, 10, -4 },
              { 28736, 10, -4 },
              { 6041, 10, -4 },
              { -23788, 10, -4 },
              { -14624, 10, -4 },
              { -6879, 10, -4 },
              { 37759, 10, -4 },
              { -20381, 10, -4 },
              { -32402, 10, -4 },
              { -4659, 10, -4 },
              { -42949, 10, -4 },
              { -55535, 10, -4 },
              { -17779, 10, -4 },
              { -60934, 10, -4 },
              { -44518, 10, -4 },
              { -3819, 10, -3 }
            },
            z {
              { 16588, 10, -4 },
              { -30929, 10, -4 },
              { -2862, 10, -3 },
              { 2164, 10, -4 },
              { -7361, 10, -4 },
              { 12451, 10, -4 },
              { 2916, 10, -4 },
              { -12839, 10, -4 },
              { -2199, 10, -4 },
              { 2826, 10, -4 },
              { 262, 10, -4 },
              { 1374, 10, -3 },
              { -357, 10, -3 },
              { -24776, 10, -4 },
              { 5433, 10, -4 },
              { 12051, 10, -4 },
              { 18386, 10, -4 },
              { 1072, 10, -4 },
              { 31, 10, -2 },
              { 11216, 10, -4 },
              { 6977, 10, -4 },
              { 13109, 10, -4 },
              { 2824, 10, -4 },
              { 10776, 10, -4 },
              { 1578, 10, -3 },
              { 865, 10, -4 },
              { 1243, 10, -4 },
              { 25782, 10, -4 },
              { 1549, 10, -4 },
              { -1552, 10, -4 },
              { -11214, 10, -4 },
              { -284, 10, -4 },
              { -3386, 10, -4 },
              { -22429, 10, -4 },
              { -2752, 10, -4 },
              { -8214, 10, -4 },
              { -20987, 10, -4 },
              { -16863, 10, -4 },
              { -6245, 10, -4 },
              { 6344, 10, -4 },
              { -8717, 10, -4 },
              { 18815, 10, -4 },
              { -12007, 10, -4 },
              { 26944, 10, -4 },
              { -3934, 10, -4 },
              { -455, 10, -4 },
              { 4639, 10, -4 },
              { 20992, 10, -4 },
              { 6591, 10, -4 },
              { -301, 10, -3 },
              { 18844, 10, -4 },
              { 12952, 10, -4 },
              { 22109, 10, -4 },
              { 28441, 10, -4 },
              { 26116, 10, -4 },
              { 33486, 10, -4 },
              { -3862, 10, -3 },
              { 1471, 10, -4 },
              { -2098, 10, -4 },
              { -12941, 10, -4 },
              { -212, 10, -4 },
              { -5332, 10, -4 },
              { -32279, 10, -4 },
              { -428, 10, -3 },
              { -6552, 10, -4 },
              { -29588, 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 "0044EC160000000B"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1525843, 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 { 66032, 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 {
                  "10290309 65 18049161059980124198",
                  "10864689 126 17979360763419080103",
                  "10928967 22 18260828151048859026",
                  "11513181 2 18194974160275444346",
                  "12128747 34 17775281668665859753",
                  "12717326 68 17983295125567103951",
                  "13383661 66 17771933738223379566",
                  "13561361 72 18411136892588248842",
                  "1361 87 17914062997471483150",
                  "13642711 20 17692800493895556495",
                  "14040221 299 18199759037897151870",
                  "14725015 67 17766279769379506478",
                  "150020 26 17917430981527841034",
                  "15320291 9 17690834988002110995",
                  "15320294 125 17464231860893587650",
                  "15320467 1 18196374706367479082",
                  "19301679 30 18050291659372713755",
                  "19319366 153 17604993594175894827",
                  "20764821 26 18409441497107921350",
                  "20775530 9 18267008647505449082",
                  "22223350 30 18269578107870223079",
                  "3886686 26 18271259243990517403",
                  "4394409 98 16819378071080463174",
                  "50080093 196 18120079843814421810",
                  "56633871 153 18338238271239695753",
                  "6679774 75 18042996249487865419"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72302, 10, -2 },
                  { 1278, 10, -2 },
                  { 738, 10, -2 },
                  { 222, 10, -2 },
                  { 462, 10, -2 },
                  { 496, 10, -2 },
                  { 117, 10, -2 },
                  { 864, 10, -2 },
                  { -419, 10, -2 },
                  { -428, 10, -2 },
                  { 274, 10, -2 },
                  { 196, 10, -2 },
                  { -131, 10, -2 },
                  { 159, 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 { 1567524, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 392, 10, 0 }
              }
            }
          }
        },
        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 {
              11,
              154,
              223,
              309,
              82,
              351,
              454,
              10,
              329,
              97,
              87,
              283,
              186,
              369,
              359,
              466,
              440,
              209,
              336,
              58,
              217,
              211,
              396,
              428,
              151,
              165,
              180,
              222,
              286,
              72,
              190,
              106,
              48,
              241,
              387,
              89,
              47,
              433,
              175,
              2,
              33,
              63,
              265,
              172,
              349,
              105,
              304,
              74,
              469,
              412,
              233,
              323,
              341,
              108,
              364,
              376,
              338,
              307,
              273,
              150,
              193,
              375,
              143,
              434,
              100,
              59,
              77,
              213,
              363,
              92,
              456,
              438,
              206,
              173,
              61,
              219,
              198,
              110,
              467,
              446,
              445,
              313,
              455,
              49,
              145,
              246,
              282,
              277,
              441,
              187,
              284,
              366,
              126,
              50,
              132,
              195,
              221,
              435,
              417,
              205,
              299,
              371,
              3,
              81,
              308,
              360,
              400,
              185,
              392,
              450,
              135,
              124,
              403,
              36,
              5,
              339,
              107,
              245,
              459,
              248,
              98,
              101,
              431,
              40,
              1,
              290,
              68,
              378,
              44,
              335,
              276,
              293,
              202,
              449,
              448,
              12,
              184,
              83,
              333,
              260,
              346,
              218,
              235,
              62,
              112,
              331,
              325,
              288,
              164,
              268,
              262,
              9,
              414,
              227,
              194,
              234,
              274,
              178,
              115,
              129,
              381,
              155,
              139,
              125,
              354,
              93,
              402,
              169,
              302,
              214,
              212,
              99,
              337,
              324,
              374,
              181,
              130,
              69,
              406,
              427,
              429,
              37,
              177,
              385,
              174,
              54,
              127,
              149,
              343,
              272,
              393,
              189,
              452,
              316,
              332,
              102,
              444,
              170,
              197,
              56,
              8,
              463,
              442,
              405,
              460,
              242,
              140,
              252,
              296,
              342,
              451,
              109,
              432,
              410,
              176,
              119,
              352,
              247,
              297,
              380,
              65,
              458,
              128,
              146,
              413,
              45,
              85,
              171,
              383,
              27,
              41,
              261,
              423,
              301,
              199,
              300,
              373,
              411,
              4,
              123,
              240,
              287,
              418,
              86,
              328,
              191,
              144,
              305,
              462,
              80,
              208,
              398,
              330,
              249,
              384,
              291,
              228,
              390,
              137,
              322,
              250,
              258,
              424,
              253,
              436,
              196,
              116,
              266,
              161,
              251,
              409,
              133,
              372,
              216,
              365,
              226,
              90,
              407,
              183,
              397,
              153,
              404,
              35,
              345,
              470,
              270,
              53,
              64,
              120,
              203,
              131,
              229,
              278,
              269,
              399,
              353,
              55,
              114,
              79,
              430,
              38,
              122,
              461,
              314,
              231,
              340,
              443,
              379,
              76,
              237,
              96,
              437,
              267,
              43,
              51,
              391,
              14,
              280,
              382,
              464,
              420,
              168,
              152,
              362,
              104,
              236,
              254,
              422,
              421,
              118,
              388,
              377,
              321,
              20,
              334,
              67,
              239,
              66,
              275,
              425,
              42,
              88,
              224,
              204,
              220,
              136,
              73,
              243,
              232,
              57,
              312,
              295,
              31,
              117,
              426,
              465,
              7,
              156,
              238,
              18,
              415,
              294,
              141,
              230,
              357,
              292,
              113,
              6,
              192,
              182,
              416,
              46,
              17,
              23,
              256,
              52,
              303,
              148,
              326,
              311,
              160,
              167,
              75,
              255,
              361,
              201,
              264,
              84,
              370,
              215,
              257,
              279,
              13,
              457,
              281,
              468,
              447,
              344,
              317,
              319,
              22,
              320,
              157,
              356,
              95,
              347,
              91,
              348,
              29,
              259,
              408,
              121,
              263,
              315,
              16,
              453,
              103,
              142,
              439,
              327,
              28,
              94,
              401,
              163,
              60,
              318,
              78,
              289,
              271,
              32,
              225,
              210,
              368,
              310,
              358,
              30,
              188,
              306,
              386,
              200,
              70,
              367,
              24,
              285,
              394,
              419,
              34,
              179,
              395,
              298,
              138,
              111,
              389,
              147,
              21,
              71,
              159,
              134,
              158,
              350,
              355,
              26,
              15,
              207,
              166,
              162,
              39,
              25,
              19,
              244
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "56",
          "1 -0.36",
          "10 -0.14",
          "11 0.1",
          "12 -0.15",
          "13 -0.15",
          "14 0.66",
          "15 0.09",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 0.37",
          "21 0.28",
          "22 -0.15",
          "23 0.4",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 0.41",
          "28 0.37",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.16",
          "37 -0.15",
          "4 -0.57",
          "41 0.4",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.87",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "57 0.5",
          "58 0.15",
          "59 0.15",
          "6 -0.84",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.62",
          "8 0.43",
          "9 0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 12, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 7 acceptor",
          "3 2 3 14 anion",
          "6 10 12 13 16 17 18 rings",
          "6 11 15 19 22 24 25 rings",
          "6 26 29 30 32 33 35 rings",
          "6 7 27 31 34 36 37 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      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
    }
  }
}