PC-Compounds ::= {
  {
    id {
      id cid 54649327
    },
    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
      },
      element {
        cl,
        cl,
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        8,
        8,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33
      },
      aid2 {
        27,
        34,
        6,
        7,
        11,
        21,
        9,
        10,
        12,
        24,
        15,
        23,
        19,
        58,
        14,
        16,
        17,
        22,
        14,
        15,
        18,
        35,
        36,
        37,
        17,
        38,
        19,
        20,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        25,
        26,
        50,
        51,
        52,
        53,
        54,
        55,
        29,
        30,
        27,
        56,
        28,
        57,
        31,
        31,
        59,
        32,
        60,
        33,
        61,
        62,
        34,
        63,
        34,
        64
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 14,
        top 15,
        bottom 18,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 5,
        top 13,
        bottom 17,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 11,
        top 20,
        bottom 19,
        below 39,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 23173, 10, -4 },
              { -55968, 10, -4 },
              { 30907, 10, -4 },
              { -29716, 10, -4 },
              { 613, 10, -4 },
              { 44669, 10, -4 },
              { 24498, 10, -4 },
              { 49976, 10, -4 },
              { -18209, 10, -4 },
              { -4028, 10, -3 },
              { 29224, 10, -4 },
              { -24335, 10, -4 },
              { 1404, 10, -3 },
              { 15631, 10, -4 },
              { 298, 10, -4 },
              { 39384, 10, -4 },
              { -11726, 10, -4 },
              { 16955, 10, -4 },
              { 44372, 10, -4 },
              { 50714, 10, -4 },
              { 21137, 10, -4 },
              { -3458, 10, -3 },
              { 7405, 10, -4 },
              { -37118, 10, -4 },
              { 2549, 10, -3 },
              { 9085, 10, -4 },
              { 17792, 10, -4 },
              { 1389, 10, -4 },
              { -50661, 10, -4 },
              { -29404, 10, -4 },
              { 5741, 10, -4 },
              { -56491, 10, -4 },
              { -35233, 10, -4 },
              { -48776, 10, -4 },
              { 21776, 10, -4 },
              { 13477, 10, -4 },
              { 8204, 10, -4 },
              { -132, 10, -3 },
              { 35162, 10, -4 },
              { -10686, 10, -4 },
              { -12234, 10, -4 },
              { 10137, 10, -4 },
              { 15901, 10, -4 },
              { 27165, 10, -4 },
              { 36192, 10, -4 },
              { 52108, 10, -4 },
              { 55487, 10, -4 },
              { 47049, 10, -4 },
              { 58451, 10, -4 },
              { -36966, 10, -4 },
              { -308, 10, -2 },
              { -43692, 10, -4 },
              { 6057, 10, -4 },
              { 318, 10, -3 },
              { 18149, 10, -4 },
              { 3487, 10, -3 },
              { 5433, 10, -4 },
              { 52997, 10, -4 },
              { -7992, 10, -4 },
              { -56844, 10, -4 },
              { -18841, 10, -4 },
              { -362, 10, -4 },
              { -67053, 10, -4 },
              { -2911, 10, -3 }
            },
            y {
              { -37679, 10, -4 },
              { -36152, 10, -4 },
              { -11362, 10, -4 },
              { 20911, 10, -4 },
              { 34066, 10, -4 },
              { -15861, 10, -4 },
              { -10833, 10, -4 },
              { 24593, 10, -4 },
              { 20483, 10, -4 },
              { 30543, 10, -4 },
              { 3948, 10, -4 },
              { 22347, 10, -4 },
              { 17812, 10, -4 },
              { 961, 10, -3 },
              { 2483, 10, -3 },
              { 14372, 10, -4 },
              { 15551, 10, -4 },
              { 9194, 10, -4 },
              { 12406, 10, -4 },
              { 13248, 10, -4 },
              { -22012, 10, -4 },
              { 21491, 10, -4 },
              { 45988, 10, -4 },
              { 4822, 10, -4 },
              { -25266, 10, -4 },
              { -27147, 10, -4 },
              { -33657, 10, -4 },
              { -35539, 10, -4 },
              { 3334, 10, -4 },
              { -636, 10, -3 },
              { -38795, 10, -4 },
              { -9336, 10, -4 },
              { -19031, 10, -4 },
              { -20519, 10, -4 },
              { 25533, 10, -4 },
              { 1589, 10, -3 },
              { 1599, 10, -4 },
              { 30504, 10, -4 },
              { 24454, 10, -4 },
              { 6425, 10, -4 },
              { 12325, 10, -4 },
              { 65, 10, -3 },
              { 15025, 10, -4 },
              { 5271, 10, -4 },
              { 10247, 10, -4 },
              { 4734, 10, -4 },
              { 3403, 10, -4 },
              { 14949, 10, -4 },
              { 20732, 10, -4 },
              { 11074, 10, -4 },
              { 26383, 10, -4 },
              { 26777, 10, -4 },
              { 53141, 10, -4 },
              { 50465, 10, -4 },
              { 44408, 10, -4 },
              { -21233, 10, -4 },
              { -24751, 10, -4 },
              { 23007, 10, -4 },
              { -39545, 10, -4 },
              { 11898, 10, -4 },
              { -5446, 10, -4 },
              { -45346, 10, -4 },
              { -10348, 10, -4 },
              { -27654, 10, -4 }
            },
            z {
              { 34675, 10, -4 },
              { -7945, 10, -4 },
              { -12307, 10, -4 },
              { -7159, 10, -4 },
              { 21997, 10, -4 },
              { -11309, 10, -4 },
              { -25318, 10, -4 },
              { -26562, 10, -4 },
              { -15994, 10, -4 },
              { -9663, 10, -4 },
              { -4481, 10, -4 },
              { 918, 10, -3 },
              { 9745, 10, -4 },
              { -3151, 10, -4 },
              { 11074, 10, -4 },
              { -7536, 10, -4 },
              { 12952, 10, -4 },
              { 22131, 10, -4 },
              { -21813, 10, -4 },
              { 2566, 10, -4 },
              { -207, 10, -3 },
              { 19914, 10, -4 },
              { 1843, 10, -3 },
              { -7381, 10, -4 },
              { 10776, 10, -4 },
              { -6862, 10, -4 },
              { 18831, 10, -4 },
              { 1193, 10, -4 },
              { -4394, 10, -4 },
              { -10545, 10, -4 },
              { 14039, 10, -4 },
              { -4567, 10, -4 },
              { -1072, 10, -3 },
              { -773, 10, -3 },
              { 9769, 10, -4 },
              { -11886, 10, -4 },
              { -3241, 10, -4 },
              { 1811, 10, -4 },
              { -6791, 10, -4 },
              { 7043, 10, -4 },
              { 23428, 10, -4 },
              { 22747, 10, -4 },
              { 31339, 10, -4 },
              { 22002, 10, -4 },
              { -28728, 10, -4 },
              { -22705, 10, -4 },
              { 2421, 10, -4 },
              { 12741, 10, -4 },
              { 549, 10, -4 },
              { 22236, 10, -4 },
              { 28951, 10, -4 },
              { 16982, 10, -4 },
              { 26601, 10, -4 },
              { 9378, 10, -4 },
              { 17266, 10, -4 },
              { 14522, 10, -4 },
              { -16803, 10, -4 },
              { -35669, 10, -4 },
              { -2532, 10, -4 },
              { -1862, 10, -4 },
              { -12909, 10, -4 },
              { 20203, 10, -4 },
              { -2207, 10, -4 },
              { -13222, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341E1EF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 717523, 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 { 50787, 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 {
                  "10032420 55 18338510945126958941",
                  "11007060 377 18188227467798669678",
                  "12553582 1 17842554042181561793",
                  "13402501 40 18198339765616279063",
                  "1361 2 17968668240609791972",
                  "13617811 41 18188482580108329797",
                  "13726171 33 18060149703842324817",
                  "14117953 113 16752960941274600471",
                  "14931854 50 18340771528322728087",
                  "17138139 8 18342458204929533150",
                  "17909252 39 17632312129336767670",
                  "19315092 285 18187918422467166223",
                  "19319366 153 18337123254352673867",
                  "20764821 26 18268413647673241859",
                  "20775530 9 18411691072539848055",
                  "22393880 68 18337956666886465014",
                  "24941158 1 16371004036358952610",
                  "3493558 16 16670502547285720588",
                  "404807 78 17243020322296751507",
                  "437795 70 17839187650867753775",
                  "463206 1 18340771451261028297",
                  "469060 322 17751667526566872019",
                  "474144 1 18262792943863064851",
                  "5776283 40 17908429396027795668",
                  "6823239 73 17632571630548570002",
                  "86090 222 18051404369207584803"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66596, 10, -2 },
                  { 1101, 10, -2 },
                  { 606, 10, -2 },
                  { 264, 10, -2 },
                  { 846, 10, -2 },
                  { 138, 10, -2 },
                  { 95, 10, -2 },
                  { 127, 10, -2 },
                  { -634, 10, -2 },
                  { -17, 10, -2 },
                  { 376, 10, -2 },
                  { -287, 10, -2 },
                  { 6, 10, -2 },
                  { -283, 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 { 1320417, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 399, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              345,
              110,
              385,
              221,
              186,
              228,
              304,
              167,
              45,
              306,
              355,
              19,
              361,
              243,
              75,
              382,
              354,
              348,
              279,
              136,
              342,
              313,
              106,
              314,
              252,
              148,
              115,
              283,
              255,
              247,
              333,
              200,
              344,
              251,
              257,
              12,
              352,
              155,
              362,
              194,
              237,
              241,
              59,
              123,
              301,
              171,
              225,
              108,
              82,
              210,
              27,
              91,
              85,
              262,
              259,
              327,
              357,
              94,
              331,
              326,
              293,
              26,
              336,
              174,
              277,
              346,
              150,
              39,
              134,
              140,
              245,
              168,
              319,
              204,
              370,
              151,
              20,
              28,
              232,
              177,
              156,
              383,
              284,
              260,
              296,
              364,
              239,
              137,
              220,
              287,
              179,
              41,
              272,
              133,
              351,
              170,
              50,
              44,
              107,
              62,
              384,
              141,
              249,
              147,
              256,
              63,
              295,
              263,
              152,
              353,
              322,
              101,
              368,
              329,
              233,
              236,
              153,
              60,
              158,
              350,
              387,
              127,
              246,
              180,
              288,
              183,
              386,
              335,
              21,
              271,
              139,
              129,
              61,
              192,
              48,
              208,
              282,
              242,
              269,
              55,
              144,
              54,
              347,
              173,
              56,
              30,
              376,
              214,
              250,
              67,
              16,
              291,
              323,
              268,
              190,
              290,
              81,
              286,
              337,
              238,
              100,
              74,
              37,
              320,
              367,
              375,
              213,
              4,
              162,
              205,
              83,
              42,
              365,
              300,
              230,
              373,
              317,
              374,
              38,
              69,
              157,
              51,
              215,
              198,
              197,
              229,
              128,
              113,
              234,
              79,
              209,
              125,
              318,
              235,
              285,
              184,
              298,
              299,
              276,
              339,
              206,
              381,
              103,
              72,
              310,
              193,
              53,
              145,
              258,
              43,
              280,
              240,
              181,
              338,
              366,
              203,
              40,
              302,
              154,
              138,
              14,
              73,
              281,
              5,
              105,
              332,
              358,
              2,
              130,
              278,
              89,
              321,
              191,
              143,
              52,
              35,
              189,
              372,
              212,
              334,
              377,
              248,
              22,
              308,
              273,
              226,
              227,
              380,
              163,
              66,
              95,
              185,
              223,
              109,
              360,
              182,
              78,
              172,
              80,
              371,
              325,
              68,
              3,
              307,
              294,
              165,
              224,
              261,
              216,
              264,
              70,
              131,
              122,
              65,
              196,
              305,
              266,
              316,
              378,
              142,
              18,
              112,
              135,
              311,
              126,
              178,
              349,
              160,
              57,
              369,
              195,
              312,
              218,
              253,
              46,
              146,
              244,
              77,
              15,
              114,
              328,
              275,
              231,
              341,
              222,
              166,
              289,
              202,
              149,
              32,
              104,
              87,
              207,
              111,
              116,
              267,
              49,
              188,
              6,
              297,
              199,
              217,
              270,
              98,
              340,
              169,
              102,
              8,
              343,
              274,
              58,
              64,
              359,
              379,
              96,
              33,
              176,
              97,
              92,
              330,
              31,
              71,
              254,
              88,
              187,
              121,
              11,
              219,
              25,
              90,
              292,
              84,
              117,
              309,
              132,
              24,
              47,
              124,
              29,
              120,
              201,
              303,
              13,
              17,
              356,
              211,
              76,
              315,
              34,
              324,
              265,
              175,
              99,
              118,
              9,
              161,
              119,
              23,
              363,
              10,
              93,
              7,
              159,
              36,
              86,
              164
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.18",
          "10 -0.65",
          "11 -0.85",
          "12 -0.85",
          "14 0.36",
          "15 0.28",
          "16 0.36",
          "17 0.36",
          "19 0.28",
          "2 -0.18",
          "21 -0.01",
          "22 0.36",
          "23 0.28",
          "24 -0.01",
          "25 -0.15",
          "26 -0.15",
          "27 0.18",
          "28 -0.15",
          "29 -0.15",
          "3 1.45",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 0.18",
          "4 1.45",
          "5 -0.56",
          "56 0.15",
          "57 0.15",
          "58 0.4",
          "59 0.15",
          "6 -0.65",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.65",
          "8 -0.68",
          "9 -0.65"
        }
      },
      {
        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 {
          "10",
          "1 10 acceptor",
          "1 18 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "6 21 25 26 27 28 31 rings",
          "6 24 29 30 32 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}