PC-Compounds ::= {
  {
    id {
      id cid 20801186
    },
    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,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        33,
        33,
        35,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        42,
        43,
        43,
        43
      },
      aid2 {
        41,
        36,
        41,
        22,
        13,
        35,
        34,
        37,
        34,
        39,
        44,
        42,
        44,
        44,
        17,
        18,
        19,
        14,
        22,
        55,
        23,
        24,
        27,
        30,
        15,
        16,
        45,
        17,
        46,
        47,
        18,
        48,
        49,
        50,
        51,
        52,
        53,
        20,
        21,
        54,
        56,
        57,
        58,
        59,
        60,
        61,
        23,
        25,
        26,
        28,
        26,
        62,
        29,
        30,
        63,
        64,
        32,
        65,
        31,
        66,
        33,
        32,
        34,
        67,
        35,
        68,
        36,
        38,
        39,
        69,
        70,
        40,
        71,
        42,
        41,
        72,
        43,
        73,
        74,
        75
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { 83558, 10, -4 },
              { 57797, 10, -4 },
              { 20083, 10, -4 },
              { 32, 10, -1 },
              { -54697, 10, -4 },
              { -4932, 10, -3 },
              { -68884, 10, -4 },
              { -91014, 10, -4 },
              { -77321, 10, -4 },
              { 37182, 10, -4 },
              { 16273, 10, -4 },
              { 2186, 10, -4 },
              { 20714, 10, -4 },
              { 26629, 10, -4 },
              { 40068, 10, -4 },
              { 22869, 10, -4 },
              { 40452, 10, -4 },
              { 23826, 10, -4 },
              { 381, 10, -2 },
              { 35136, 10, -4 },
              { 51921, 10, -4 },
              { 13675, 10, -4 },
              { 2617, 10, -4 },
              { -9406, 10, -4 },
              { -836, 10, -3 },
              { -16248, 10, -4 },
              { 12172, 10, -4 },
              { -14308, 10, -4 },
              { -28586, 10, -4 },
              { 22634, 10, -4 },
              { -33615, 10, -4 },
              { -26568, 10, -4 },
              { 3445, 10, -3 },
              { -46354, 10, -4 },
              { 40104, 10, -4 },
              { 52446, 10, -4 },
              { -67593, 10, -4 },
              { 61396, 10, -4 },
              { -75399, 10, -4 },
              { 72789, 10, -4 },
              { 72119, 10, -4 },
              { -87911, 10, -4 },
              { -98665, 10, -4 },
              { -7895, 10, -3 },
              { 27632, 10, -4 },
              { 42286, 10, -4 },
              { 48036, 10, -4 },
              { 2963, 10, -3 },
              { 12711, 10, -4 },
              { 50653, 10, -4 },
              { 33642, 10, -4 },
              { 1602, 10, -3 },
              { 21594, 10, -4 },
              { 30708, 10, -4 },
              { 11161, 10, -4 },
              { 40803, 10, -4 },
              { 37937, 10, -4 },
              { 24487, 10, -4 },
              { 53246, 10, -4 },
              { 59934, 10, -4 },
              { 53411, 10, -4 },
              { -10817, 10, -4 },
              { 16598, 10, -4 },
              { 7053, 10, -4 },
              { -8941, 10, -4 },
              { -33886, 10, -4 },
              { -30527, 10, -4 },
              { 3834, 10, -3 },
              { -66265, 10, -4 },
              { -72773, 10, -4 },
              { 60016, 10, -4 },
              { 81029, 10, -4 },
              { -10726, 10, -3 },
              { -10199, 10, -3 },
              { -95392, 10, -4 }
            },
            y {
              { 3194, 10, -3 },
              { 35425, 10, -4 },
              { -6093, 10, -4 },
              { 36681, 10, -4 },
              { 11104, 10, -4 },
              { 31796, 10, -4 },
              { -12597, 10, -4 },
              { -15436, 10, -4 },
              { -33606, 10, -4 },
              { -44983, 10, -4 },
              { -21469, 10, -4 },
              { 11974, 10, -4 },
              { 35807, 10, -4 },
              { -30597, 10, -4 },
              { -2713, 10, -3 },
              { -45093, 10, -4 },
              { -30807, 10, -4 },
              { -48167, 10, -4 },
              { -48459, 10, -4 },
              { -63316, 10, -4 },
              { -44935, 10, -4 },
              { -9522, 10, -4 },
              { -1469, 10, -4 },
              { 16421, 10, -4 },
              { -6198, 10, -4 },
              { 5151, 10, -4 },
              { 20509, 10, -4 },
              { 29427, 10, -4 },
              { 6924, 10, -4 },
              { 24714, 10, -4 },
              { 19873, 10, -4 },
              { 30938, 10, -4 },
              { 18085, 10, -4 },
              { 21779, 10, -4 },
              { 26073, 10, -4 },
              { 24195, 10, -4 },
              { 11801, 10, -4 },
              { 13861, 10, -4 },
              { -486, 10, -4 },
              { 1518, 10, -3 },
              { 26473, 10, -4 },
              { -2091, 10, -4 },
              { 7786, 10, -4 },
              { -21462, 10, -4 },
              { -296, 10, -2 },
              { -16457, 10, -4 },
              { -326, 10, -2 },
              { -5181, 10, -3 },
              { -47251, 10, -4 },
              { -28483, 10, -4 },
              { -24309, 10, -4 },
              { -42764, 10, -4 },
              { -58848, 10, -4 },
              { -42836, 10, -4 },
              { -23651, 10, -4 },
              { -69503, 10, -4 },
              { -6658, 10, -3 },
              { -65642, 10, -4 },
              { -34165, 10, -4 },
              { -48671, 10, -4 },
              { -49458, 10, -4 },
              { -16525, 10, -4 },
              { 15749, 10, -4 },
              { 2934, 10, -3 },
              { 38131, 10, -4 },
              { -1804, 10, -4 },
              { 40985, 10, -4 },
              { 8935, 10, -4 },
              { 12625, 10, -4 },
              { 20744, 10, -4 },
              { 565, 10, -3 },
              { 8159, 10, -4 },
              { 5797, 10, -4 },
              { 7138, 10, -4 },
              { 18053, 10, -4 }
            },
            z {
              { 31804, 10, -4 },
              { 17453, 10, -4 },
              { -31884, 10, -4 },
              { 1426, 10, -4 },
              { 6313, 10, -4 },
              { 1485, 10, -3 },
              { 10703, 10, -4 },
              { 4065, 10, -4 },
              { 7014, 10, -4 },
              { 3816, 10, -4 },
              { -15248, 10, -4 },
              { -17386, 10, -4 },
              { -6633, 10, -4 },
              { -19543, 10, -4 },
              { -13093, 10, -4 },
              { -16382, 10, -4 },
              { 1774, 10, -4 },
              { -1405, 10, -4 },
              { 17994, 10, -4 },
              { 19782, 10, -4 },
              { 23422, 10, -4 },
              { -21932, 10, -4 },
              { -16556, 10, -4 },
              { -11438, 10, -4 },
              { -10221, 10, -4 },
              { -6831, 10, -4 },
              { -23489, 10, -4 },
              { -9797, 10, -4 },
              { -262, 10, -4 },
              { -13523, 10, -4 },
              { 1445, 10, -4 },
              { -3255, 10, -4 },
              { -10628, 10, -4 },
              { 8209, 10, -4 },
              { -1043, 10, -4 },
              { 568, 10, -3 },
              { 12492, 10, -4 },
              { 396, 10, -3 },
              { 95, 10, -2 },
              { 12413, 10, -4 },
              { 20274, 10, -4 },
              { 5747, 10, -4 },
              { 3171, 10, -4 },
              { 724, 10, -3 },
              { -30419, 10, -4 },
              { -14266, 10, -4 },
              { -18309, 10, -4 },
              { -21836, 10, -4 },
              { -19914, 10, -4 },
              { 4985, 10, -4 },
              { 7423, 10, -4 },
              { 4098, 10, -4 },
              { -579, 10, -4 },
              { 23867, 10, -4 },
              { -6751, 10, -4 },
              { 12728, 10, -4 },
              { 2987, 10, -3 },
              { 18785, 10, -4 },
              { 24869, 10, -4 },
              { 16942, 10, -4 },
              { 33299, 10, -4 },
              { -8143, 10, -4 },
              { -32237, 10, -4 },
              { -27511, 10, -4 },
              { -13406, 10, -4 },
              { 3449, 10, -4 },
              { -1933, 10, -4 },
              { -1484, 10, -3 },
              { 23342, 10, -4 },
              { 8869, 10, -4 },
              { -2968, 10, -4 },
              { 12667, 10, -4 },
              { 9651, 10, -4 },
              { -7237, 10, -4 },
              { 503, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "013D66A200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 654092, 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 { 66069, 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 {
                  "11103572 95 18337392644035718745",
                  "11534866 41 18339367482466083595",
                  "11607047 403 18409167731402341210",
                  "11963148 33 18338241582823296943",
                  "12977781 61 17896587406619636053",
                  "13008946 335 18270962462082634368",
                  "13383668 1 18335135397796755359",
                  "13692114 37 18338523061356398942",
                  "14747281 78 13110956518622024318",
                  "15347590 135 18131073787438885897",
                  "18393751 57 18269549614678276340",
                  "19841028 212 18410304601890203083",
                  "21987483 16 18410015438405302019",
                  "2835447 4 18201449116334022155",
                  "4112364 45 17989480815129401488",
                  "4874694 18 18411981391413221469",
                  "50009960 94 18042400244970488675",
                  "5104073 3 18129400215447505305",
                  "6081469 158 13551457177325049224"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 85021, 10, -2 },
                  { 2528, 10, -2 },
                  { 819, 10, -2 },
                  { 254, 10, -2 },
                  { 5591, 10, -2 },
                  { 1266, 10, -2 },
                  { -18, 10, -2 },
                  { -501, 10, -2 },
                  { 2242, 10, -2 },
                  { -1651, 10, -2 },
                  { 378, 10, -2 },
                  { -438, 10, -2 },
                  { 48, 10, -2 },
                  { 224, 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 { 1835346, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4731, 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 {
              1,
              341,
              197,
              234,
              45,
              247,
              265,
              245,
              10,
              33,
              50,
              110,
              309,
              61,
              59,
              301,
              150,
              137,
              159,
              279,
              354,
              107,
              200,
              293,
              297,
              118,
              120,
              144,
              130,
              161,
              128,
              184,
              146,
              230,
              157,
              219,
              46,
              151,
              126,
              276,
              216,
              183,
              250,
              356,
              83,
              91,
              227,
              218,
              340,
              239,
              271,
              176,
              106,
              62,
              25,
              116,
              145,
              113,
              43,
              213,
              359,
              281,
              121,
              96,
              71,
              285,
              169,
              268,
              80,
              283,
              249,
              105,
              264,
              75,
              319,
              296,
              9,
              85,
              14,
              125,
              167,
              122,
              177,
              330,
              187,
              280,
              173,
              147,
              60,
              237,
              97,
              242,
              232,
              226,
              160,
              259,
              324,
              174,
              333,
              233,
              165,
              37,
              269,
              84,
              148,
              203,
              294,
              329,
              95,
              108,
              114,
              38,
              26,
              310,
              135,
              343,
              303,
              270,
              311,
              164,
              229,
              58,
              263,
              185,
              278,
              136,
              69,
              260,
              192,
              123,
              139,
              54,
              155,
              76,
              198,
              206,
              214,
              321,
              35,
              119,
              11,
              228,
              49,
              223,
              152,
              131,
              208,
              53,
              92,
              63,
              238,
              99,
              143,
              287,
              154,
              24,
              190,
              193,
              171,
              335,
              17,
              78,
              13,
              195,
              312,
              284,
              34,
              331,
              36,
              204,
              156,
              82,
              32,
              100,
              28,
              133,
              241,
              42,
              282,
              94,
              170,
              299,
              201,
              181,
              16,
              342,
              207,
              3,
              172,
              189,
              70,
              286,
              243,
              328,
              351,
              194,
              332,
              222,
              30,
              4,
              277,
              288,
              55,
              2,
              327,
              256,
              103,
              191,
              244,
              90,
              179,
              357,
              168,
              56,
              291,
              87,
              166,
              81,
              141,
              186,
              51,
              322,
              27,
              248,
              320,
              262,
              339,
              93,
              127,
              7,
              188,
              138,
              65,
              124,
              220,
              337,
              149,
              305,
              205,
              86,
              236,
              221,
              21,
              175,
              79,
              178,
              89,
              290,
              313,
              112,
              316,
              298,
              252,
              210,
              212,
              67,
              68,
              251,
              18,
              129,
              334,
              31,
              5,
              352,
              199,
              289,
              102,
              261,
              274,
              336,
              217,
              6,
              295,
              272,
              39,
              115,
              253,
              231,
              109,
              273,
              47,
              74,
              257,
              162,
              308,
              48,
              101,
              275,
              66,
              158,
              29,
              304,
              22,
              246,
              225,
              98,
              134,
              345,
              326,
              240,
              140,
              41,
              350,
              266,
              64,
              180,
              57,
              73,
              88,
              254,
              267,
              306,
              255,
              132,
              104,
              72,
              23,
              292,
              358,
              317,
              182,
              338,
              117,
              111,
              52,
              40,
              20,
              347,
              153,
              15,
              196,
              353,
              318,
              44,
              19,
              224,
              314,
              77,
              344,
              215,
              8,
              302,
              235,
              355,
              348,
              142,
              307,
              202,
              349,
              346,
              209,
              12,
              325,
              315,
              211,
              163,
              258,
              300,
              323,
              360
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.12",
          "10 -0.81",
          "11 -0.73",
          "12 0.05",
          "13 -0.41",
          "14 0.3",
          "17 0.27",
          "18 0.27",
          "19 0.27",
          "2 -0.08",
          "22 0.71",
          "23 -0.24",
          "24 -0.15",
          "25 -0.15",
          "27 0.44",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.11",
          "31 0.09",
          "32 -0.15",
          "33 -0.15",
          "34 0.63",
          "35 0.14",
          "36 0.04",
          "37 0.42",
          "38 -0.15",
          "39 -0.06",
          "4 -0.02",
          "40 -0.15",
          "41 0.16",
          "42 -0.06",
          "43 0.14",
          "44 0.87",
          "5 -0.43",
          "55 0.37",
          "6 -0.57",
          "62 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.23",
          "71 0.15",
          "72 0.15",
          "8 -0.23",
          "9 -0.57"
        }
      },
      {
        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 { 122, 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 10 cation",
          "1 11 donor",
          "1 12 cation",
          "1 13 acceptor",
          "1 3 acceptor",
          "1 6 acceptor",
          "3 19 20 21 hydrophobe",
          "5 12 23 24 25 26 rings",
          "5 2 36 38 40 41 rings",
          "5 4 13 30 33 35 rings",
          "5 7 8 39 42 44 rings",
          "6 10 14 15 16 17 18 rings",
          "6 24 26 28 29 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}