PC-Compounds ::= {
  {
    id {
      id cid 68148883
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        21,
        22,
        13,
        15,
        12,
        36,
        14,
        37,
        16,
        39,
        13,
        17,
        18,
        18,
        19,
        17,
        21,
        20,
        21,
        20,
        40,
        41,
        24,
        25,
        43,
        13,
        14,
        30,
        31,
        15,
        32,
        16,
        33,
        34,
        35,
        19,
        38,
        20,
        23,
        25,
        24,
        26,
        27,
        42,
        28,
        44,
        29,
        45,
        29,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 13,
        bottom 14,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 6,
        bottom 12,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 4,
        top 12,
        bottom 15,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 14,
        bottom 16,
        below 33,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -12064, 10, -4 },
              { 15082, 10, -4 },
              { 27933, 10, -4 },
              { 1765, 10, -3 },
              { -11863, 10, -4 },
              { 29335, 10, -4 },
              { 42583, 10, -4 },
              { 8947, 10, -4 },
              { 11902, 10, -4 },
              { 32599, 10, -4 },
              { -261, 10, -2 },
              { 18491, 10, -4 },
              { 24951, 10, -4 },
              { 9748, 10, -4 },
              { 4756, 10, -4 },
              { -8146, 10, -4 },
              { 21759, 10, -4 },
              { 41757, 10, -4 },
              { 30155, 10, -4 },
              { 24794, 10, -4 },
              { 4883, 10, -4 },
              { -20838, 10, -4 },
              { -33381, 10, -4 },
              { -36453, 10, -4 },
              { -16617, 10, -4 },
              { -42444, 10, -4 },
              { -48182, 10, -4 },
              { -54217, 10, -4 },
              { -57021, 10, -4 },
              { 12274, 10, -4 },
              { 3399, 10, -3 },
              { 1875, 10, -4 },
              { 3521, 10, -4 },
              { -16211, 10, -4 },
              { -6904, 10, -4 },
              { 22996, 10, -4 },
              { 11694, 10, -4 },
              { 49745, 10, -4 },
              { -20466, 10, -4 },
              { 42222, 10, -4 },
              { 28477, 10, -4 },
              { -7788, 10, -4 },
              { -25587, 10, -4 },
              { -40434, 10, -4 },
              { -50372, 10, -4 },
              { -61242, 10, -4 },
              { -66222, 10, -4 }
            },
            y {
              { 23921, 10, -4 },
              { -18708, 10, -4 },
              { -29413, 10, -4 },
              { -46131, 10, -4 },
              { -14166, 10, -4 },
              { -3611, 10, -4 },
              { 13514, 10, -4 },
              { 842, 10, -3 },
              { 32504, 10, -4 },
              { 42213, 10, -4 },
              { 5304, 10, -4 },
              { -24211, 10, -4 },
              { -17872, 10, -4 },
              { -34916, 10, -4 },
              { -28036, 10, -4 },
              { -20239, 10, -4 },
              { 7647, 10, -4 },
              { 426, 10, -4 },
              { 18154, 10, -4 },
              { 30971, 10, -4 },
              { 21298, 10, -4 },
              { 14761, 10, -4 },
              { 8212, 10, -4 },
              { 236, 10, -3 },
              { 12795, 10, -4 },
              { 6696, 10, -4 },
              { -4962, 10, -4 },
              { -6, 10, -2 },
              { -6331, 10, -4 },
              { -16876, 10, -4 },
              { -23167, 10, -4 },
              { -38521, 10, -4 },
              { -35013, 10, -4 },
              { -26928, 10, -4 },
              { -12398, 10, -4 },
              { -34182, 10, -4 },
              { -52543, 10, -4 },
              { -6585, 10, -4 },
              { -9878, 10, -4 },
              { 41096, 10, -4 },
              { 51423, 10, -4 },
              { 16039, 10, -4 },
              { 2364, 10, -4 },
              { 11078, 10, -4 },
              { -9428, 10, -4 },
              { -1805, 10, -4 },
              { -1196, 10, -3 }
            },
            z {
              { -116, 10, -2 },
              { -13626, 10, -4 },
              { 18282, 10, -4 },
              { -1006, 10, -4 },
              { -19828, 10, -4 },
              { -795, 10, -4 },
              { 4511, 10, -4 },
              { -6238, 10, -4 },
              { -3618, 10, -4 },
              { 3456, 10, -4 },
              { 20352, 10, -4 },
              { 9138, 10, -4 },
              { -3139, 10, -4 },
              { 2916, 10, -4 },
              { -9724, 10, -4 },
              { -7579, 10, -4 },
              { -2337, 10, -4 },
              { 3329, 10, -4 },
              { 1001, 10, -4 },
              { 254, 10, -4 },
              { -6579, 10, -4 },
              { 972, 10, -4 },
              { -534, 10, -4 },
              { 11769, 10, -4 },
              { 13918, 10, -4 },
              { -11216, 10, -4 },
              { 13931, 10, -4 },
              { -9198, 10, -4 },
              { 319, 10, -3 },
              { 14418, 10, -4 },
              { -6393, 10, -4 },
              { 9597, 10, -4 },
              { -18085, 10, -4 },
              { -4414, 10, -4 },
              { -9, 10, -3 },
              { 25169, 10, -4 },
              { -5247, 10, -4 },
              { 5317, 10, -4 },
              { -18428, 10, -4 },
              { 6348, 10, -4 },
              { 2835, 10, -4 },
              { 19254, 10, -4 },
              { 30008, 10, -4 },
              { -2095, 10, -3 },
              { 23571, 10, -4 },
              { -17402, 10, -4 },
              { 4535, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "040FDE9300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 644582, 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 { 97137, 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 {
                  "10190206 1 15880691540785561164",
                  "10366900 7 18114195098319575152",
                  "1100329 8 18268706281043584864",
                  "11227688 84 18052249605907479126",
                  "11370993 70 18339078319139372609",
                  "11421498 54 17561094574471088080",
                  "114674 6 18261963967808724187",
                  "11578080 2 16662039227991840319",
                  "12156800 1 17551763225376219691",
                  "12553582 1 17762913060321890396",
                  "12592029 89 18410296947498618381",
                  "13140716 1 18267305515592337260",
                  "13583140 156 18186801370662523315",
                  "1361 2 18265048218737698605",
                  "14117953 113 17766833927967266631",
                  "14659021 117 16678360181079298866",
                  "14725015 67 16392106696637506320",
                  "14844126 61 16533139970869271242",
                  "14955137 171 18194678169138104602",
                  "15297060 5 16988572324748875127",
                  "17138139 8 17413568890726301943",
                  "19591789 44 18267870489218952366",
                  "19930381 70 18336543829068215769",
                  "20028762 73 18272931669510869422",
                  "20511986 3 17774711035617513677",
                  "20775530 9 17901399899925500139",
                  "21197605 99 18122073267196237803",
                  "21285901 2 17603579721428477597",
                  "21421861 104 18056782965511027313",
                  "23559900 14 18336540513295688033",
                  "238 59 18410300219688574993",
                  "3178227 256 18335990834917760056",
                  "3797600 57 17561080272082168811",
                  "463206 1 18340768260374776355",
                  "469060 322 18044071661557836063",
                  "5309563 4 18409169887634361037",
                  "6287921 2 17345203194652127055",
                  "6438718 38 17485095424568389172",
                  "9896288 288 17984137055728132256"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54729, 10, -2 },
                  { 926, 10, -2 },
                  { 483, 10, -2 },
                  { 144, 10, -2 },
                  { 1029, 10, -2 },
                  { 17, 10, -1 },
                  { 19, 10, -2 },
                  { -123, 10, -2 },
                  { 167, 10, -2 },
                  { -629, 10, -2 },
                  { -15, 10, -2 },
                  { 101, 10, -2 },
                  { 39, 10, -2 },
                  { -8, 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 { 120429, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 298, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              285,
              85,
              189,
              299,
              130,
              264,
              176,
              307,
              113,
              276,
              93,
              229,
              212,
              37,
              128,
              207,
              263,
              248,
              235,
              83,
              79,
              204,
              297,
              138,
              209,
              257,
              150,
              343,
              181,
              44,
              301,
              174,
              196,
              154,
              329,
              337,
              294,
              230,
              258,
              103,
              336,
              146,
              127,
              309,
              288,
              272,
              81,
              332,
              292,
              286,
              29,
              246,
              243,
              341,
              159,
              6,
              62,
              334,
              270,
              291,
              106,
              317,
              11,
              280,
              323,
              49,
              333,
              298,
              290,
              66,
              281,
              311,
              31,
              205,
              226,
              339,
              284,
              20,
              141,
              199,
              255,
              158,
              319,
              308,
              277,
              59,
              99,
              247,
              166,
              306,
              75,
              266,
              330,
              303,
              131,
              313,
              163,
              261,
              321,
              289,
              217,
              118,
              101,
              42,
              153,
              142,
              137,
              26,
              252,
              342,
              25,
              179,
              76,
              260,
              278,
              194,
              69,
              344,
              90,
              198,
              206,
              89,
              322,
              210,
              171,
              219,
              293,
              237,
              232,
              310,
              55,
              273,
              9,
              314,
              300,
              16,
              228,
              60,
              271,
              48,
              134,
              338,
              102,
              120,
              86,
              64,
              149,
              74,
              331,
              173,
              275,
              91,
              236,
              47,
              112,
              304,
              168,
              222,
              17,
              117,
              259,
              211,
              121,
              191,
              316,
              51,
              282,
              27,
              32,
              38,
              254,
              135,
              274,
              327,
              238,
              183,
              105,
              283,
              249,
              188,
              24,
              35,
              279,
              122,
              132,
              160,
              305,
              52,
              94,
              125,
              14,
              245,
              320,
              227,
              269,
              43,
              256,
              268,
              233,
              18,
              164,
              318,
              208,
              326,
              340,
              221,
              96,
              175,
              234,
              129,
              315,
              77,
              302,
              145,
              3,
              223,
              40,
              170,
              68,
              265,
              184,
              115,
              123,
              231,
              177,
              162,
              71,
              104,
              187,
              267,
              178,
              80,
              325,
              92,
              8,
              240,
              2,
              216,
              88,
              155,
              215,
              56,
              33,
              119,
              182,
              63,
              213,
              23,
              186,
              143,
              22,
              46,
              253,
              185,
              61,
              250,
              203,
              5,
              72,
              295,
              165,
              84,
              202,
              312,
              124,
              45,
              57,
              224,
              4,
              107,
              161,
              126,
              172,
              244,
              241,
              324,
              251,
              100,
              58,
              144,
              287,
              136,
              54,
              296,
              148,
              193,
              147,
              239,
              41,
              157,
              108,
              12,
              30,
              82,
              10,
              19,
              167,
              95,
              169,
              151,
              73,
              195,
              220,
              15,
              197,
              190,
              200,
              7,
              225,
              116,
              21,
              262,
              87,
              109,
              50,
              39,
              214,
              67,
              114,
              53,
              180,
              70,
              192,
              140,
              328,
              111,
              65,
              218,
              78,
              34,
              36,
              152,
              28,
              156,
              110,
              13,
              139,
              242,
              98,
              201,
              335,
              133,
              97
            }
          }
        }
      }
    },
    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 -0.16",
          "10 -0.9",
          "11 0.03",
          "12 0.28",
          "13 0.54",
          "14 0.28",
          "15 0.28",
          "16 0.28",
          "17 0.11",
          "18 0.04",
          "19 0.23",
          "2 -0.56",
          "20 0.41",
          "21 0.72",
          "22 0.05",
          "24 -0.15",
          "25 -0.3",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "36 0.4",
          "37 0.4",
          "38 0.15",
          "39 0.4",
          "4 -0.68",
          "40 0.4",
          "41 0.4",
          "42 0.15",
          "43 0.27",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.68",
          "6 0.05",
          "7 -0.57",
          "8 -0.57",
          "9 -0.62"
        }
      },
      {
        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 { 5, 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 {
          "19",
          "1 10 cation",
          "1 10 donor",
          "1 11 cation",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "3 6 7 18 cation",
          "3 6 8 17 cation",
          "3 8 9 21 cation",
          "5 11 22 23 24 25 rings",
          "5 2 12 13 14 15 rings",
          "5 6 7 17 18 19 rings",
          "6 23 24 26 27 28 29 rings",
          "6 8 9 17 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}