PC-Compounds ::= {
  {
    id {
      id cid 69912481
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      element {
        f,
        f,
        f,
        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,
        c,
        c,
        c,
        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,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        22,
        24,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        18,
        18,
        18,
        16,
        17,
        14,
        40,
        15,
        41,
        19,
        43,
        16,
        20,
        21,
        21,
        22,
        20,
        28,
        23,
        26,
        49,
        23,
        28,
        29,
        30,
        15,
        16,
        18,
        17,
        35,
        36,
        19,
        37,
        38,
        39,
        22,
        42,
        23,
        25,
        27,
        29,
        44,
        26,
        45,
        46,
        47,
        48,
        30,
        31,
        50,
        51,
        32,
        33,
        52,
        34,
        53,
        34,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 5,
        top 16,
        bottom 15,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 6,
        top 14,
        bottom 17,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 8,
        bottom 14,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 4,
        top 15,
        bottom 19,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 25,
        top 27,
        bottom 29,
        below 44,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 52735, 10, -4 },
              { 39717, 10, -4 },
              { 32417, 10, -4 },
              { 41925, 10, -4 },
              { 59554, 10, -4 },
              { 64818, 10, -4 },
              { 51286, 10, -4 },
              { 23668, 10, -4 },
              { 3707, 10, -4 },
              { 18105, 10, -4 },
              { -20572, 10, -4 },
              { -55, 10, -2 },
              { -6645, 10, -3 },
              { 4824, 10, -3 },
              { 52365, 10, -4 },
              { 3842, 10, -3 },
              { 52714, 10, -4 },
              { 4317, 10, -3 },
              { 50904, 10, -4 },
              { 15185, 10, -4 },
              { 16313, 10, -4 },
              { 2862, 10, -4 },
              { -7724, 10, -4 },
              { -48452, 10, -4 },
              { -44186, 10, -4 },
              { -31822, 10, -4 },
              { -6046, 10, -3 },
              { 709, 10, -3 },
              { -54159, 10, -4 },
              { -7056, 10, -3 },
              { -6241, 10, -3 },
              { -82949, 10, -4 },
              { -74882, 10, -4 },
              { -8507, 10, -3 },
              { 44754, 10, -4 },
              { 39573, 10, -4 },
              { 62019, 10, -4 },
              { 58851, 10, -4 },
              { 41187, 10, -4 },
              { 62603, 10, -4 },
              { 67058, 10, -4 },
              { 20611, 10, -4 },
              { 50095, 10, -4 },
              { -40348, 10, -4 },
              { -52343, 10, -4 },
              { -4215, 10, -3 },
              { -33755, 10, -4 },
              { -29645, 10, -4 },
              { -21547, 10, -4 },
              { 8507, 10, -4 },
              { -48043, 10, -4 },
              { -54546, 10, -4 },
              { -90833, 10, -4 },
              { -76747, 10, -4 },
              { -94701, 10, -4 }
            },
            y {
              { -12745, 10, -4 },
              { -232, 10, -2 },
              { -5559, 10, -4 },
              { 14098, 10, -4 },
              { -9118, 10, -4 },
              { 11678, 10, -4 },
              { 40537, 10, -4 },
              { 488, 10, -4 },
              { 7448, 10, -4 },
              { -22258, 10, -4 },
              { -1085, 10, -3 },
              { -2706, 10, -3 },
              { -812, 10, -4 },
              { -2253, 10, -4 },
              { 11656, 10, -4 },
              { 885, 10, -4 },
              { 19384, 10, -4 },
              { -11129, 10, -4 },
              { 34366, 10, -4 },
              { -10093, 10, -4 },
              { 10785, 10, -4 },
              { -5573, 10, -4 },
              { -14582, 10, -4 },
              { -626, 10, -4 },
              { -12999, 10, -4 },
              { -19714, 10, -4 },
              { 6258, 10, -4 },
              { -30078, 10, -4 },
              { -4455, 10, -4 },
              { 583, 10, -3 },
              { 12362, 10, -4 },
              { 11514, 10, -4 },
              { 18118, 10, -4 },
              { 17695, 10, -4 },
              { 15805, 10, -4 },
              { -6028, 10, -4 },
              { 17577, 10, -4 },
              { 38623, 10, -4 },
              { 36651, 10, -4 },
              { -4278, 10, -4 },
              { 20918, 10, -4 },
              { 20429, 10, -4 },
              { 50086, 10, -4 },
              { 6566, 10, -4 },
              { -20346, 10, -4 },
              { -10261, 10, -4 },
              { -23031, 10, -4 },
              { -28685, 10, -4 },
              { -1558, 10, -4 },
              { -40151, 10, -4 },
              { -9734, 10, -4 },
              { 12714, 10, -4 },
              { 11216, 10, -4 },
              { 22991, 10, -4 },
              { 2224, 10, -3 }
            },
            z {
              { -23054, 10, -4 },
              { -8988, 10, -4 },
              { -19576, 10, -4 },
              { 13877, 10, -4 },
              { 311, 10, -3 },
              { -13783, 10, -4 },
              { 17009, 10, -4 },
              { 5657, 10, -4 },
              { -142, 10, -3 },
              { 12112, 10, -4 },
              { -902, 10, -4 },
              { 819, 10, -3 },
              { 1712, 10, -3 },
              { -2472, 10, -4 },
              { -71, 10, -2 },
              { 8996, 10, -4 },
              { 5981, 10, -4 },
              { -13762, 10, -4 },
              { 4244, 10, -4 },
              { 7271, 10, -4 },
              { 412, 10, -4 },
              { 2826, 10, -4 },
              { 3406, 10, -4 },
              { 136, 10, -3 },
              { -6416, 10, -4 },
              { -527, 10, -4 },
              { -4267, 10, -4 },
              { 12187, 10, -4 },
              { 14977, 10, -4 },
              { 5419, 10, -4 },
              { -16513, 10, -4 },
              { 3001, 10, -4 },
              { -19025, 10, -4 },
              { -9351, 10, -4 },
              { -13824, 10, -4 },
              { 1743, 10, -3 },
              { 11507, 10, -4 },
              { -1956, 10, -4 },
              { -251, 10, -4 },
              { 10962, 10, -4 },
              { -15806, 10, -4 },
              { -1909, 10, -4 },
              { 15609, 10, -4 },
              { 2885, 10, -4 },
              { -6667, 10, -4 },
              { -16852, 10, -4 },
              { 9732, 10, -4 },
              { -6451, 10, -4 },
              { -4841, 10, -4 },
              { 15958, 10, -4 },
              { 22427, 10, -4 },
              { -23968, 10, -4 },
              { 10444, 10, -4 },
              { -28558, 10, -4 },
              { -11515, 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 "042AC7A100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 929685, 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 { 92067, 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 {
                  "10 15 17675925392102807065",
                  "10066227 112 18411418410725323909",
                  "10554248 39 17346606265619448117",
                  "10675989 125 18413387636024414154",
                  "10816530 90 18342170085733582304",
                  "10835480 77 18130505339774221088",
                  "11007060 377 18334015034525400283",
                  "11135609 127 17917419986907539384",
                  "11991303 11 17417801873371180879",
                  "14068700 675 14836404723049379987",
                  "14294032 229 17676486189613657183",
                  "14849402 71 14707792691679867847",
                  "15082195 135 17489315208968638688",
                  "15183329 4 16988847164026772471",
                  "18222031 100 11959735975251010602",
                  "19377110 9 14273454760874595703",
                  "21033648 29 18113896112798226153",
                  "21424621 283 18187081788639234683",
                  "22121540 332 18261944133839610413",
                  "24771293 8 18118112791858337324",
                  "27425 322 18342453789671946390",
                  "3004659 81 12823288005939445091",
                  "3918712 181 18410283744384945177",
                  "4340502 62 15502374525988308010",
                  "44317340 157 18411981347219129407",
                  "5718773 13 10952061043125668477",
                  "59682541 52 17346319284383874510",
                  "6898599 12 17986948738371507943",
                  "9658208 31 18114752628209717418"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62452, 10, -2 },
                  { 2403, 10, -2 },
                  { 315, 10, -2 },
                  { 162, 10, -2 },
                  { 3452, 10, -2 },
                  { 93, 10, -2 },
                  { 41, 10, -2 },
                  { 1717, 10, -2 },
                  { 404, 10, -2 },
                  { -375, 10, -2 },
                  { -95, 10, -2 },
                  { -43, 10, -2 },
                  { 24, 10, -2 },
                  { 328, 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 { 1379794, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3365, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              204,
              116,
              304,
              297,
              223,
              210,
              95,
              78,
              73,
              229,
              239,
              217,
              84,
              131,
              62,
              234,
              54,
              144,
              220,
              160,
              166,
              108,
              114,
              331,
              214,
              316,
              232,
              310,
              311,
              70,
              208,
              315,
              275,
              321,
              252,
              93,
              243,
              56,
              278,
              195,
              51,
              330,
              286,
              38,
              263,
              318,
              171,
              79,
              261,
              200,
              250,
              161,
              34,
              280,
              242,
              344,
              23,
              96,
              266,
              60,
              284,
              226,
              178,
              334,
              273,
              156,
              155,
              336,
              33,
              269,
              338,
              312,
              111,
              71,
              335,
              47,
              183,
              241,
              296,
              274,
              64,
              177,
              225,
              285,
              175,
              326,
              7,
              343,
              83,
              164,
              216,
              115,
              237,
              98,
              48,
              4,
              282,
              328,
              147,
              63,
              319,
              46,
              74,
              113,
              122,
              202,
              163,
              267,
              42,
              265,
              339,
              259,
              158,
              277,
              105,
              6,
              309,
              198,
              306,
              37,
              287,
              230,
              271,
              231,
              90,
              75,
              260,
              57,
              13,
              209,
              182,
              97,
              294,
              100,
              292,
              35,
              257,
              2,
              298,
              128,
              224,
              185,
              340,
              303,
              276,
              268,
              203,
              16,
              3,
              130,
              132,
              240,
              109,
              180,
              28,
              327,
              66,
              22,
              134,
              39,
              194,
              188,
              149,
              218,
              221,
              20,
              69,
              245,
              305,
              272,
              43,
              135,
              293,
              77,
              172,
              102,
              94,
              55,
              120,
              72,
              18,
              187,
              213,
              324,
              207,
              82,
              238,
              65,
              345,
              181,
              192,
              313,
              247,
              10,
              162,
              29,
              112,
              332,
              283,
              80,
              301,
              5,
              197,
              146,
              126,
              322,
              124,
              32,
              123,
              219,
              205,
              107,
              169,
              255,
              9,
              253,
              201,
              347,
              189,
              307,
              8,
              44,
              159,
              81,
              92,
              50,
              17,
              86,
              91,
              190,
              30,
              314,
              125,
              281,
              337,
              41,
              193,
              165,
              31,
              88,
              101,
              262,
              346,
              150,
              139,
              323,
              317,
              140,
              52,
              121,
              342,
              137,
              288,
              103,
              215,
              19,
              141,
              300,
              227,
              151,
              174,
              244,
              68,
              11,
              191,
              104,
              308,
              25,
              58,
              61,
              145,
              154,
              228,
              333,
              14,
              196,
              138,
              143,
              136,
              256,
              299,
              40,
              59,
              295,
              249,
              270,
              233,
              179,
              36,
              127,
              118,
              206,
              212,
              168,
              325,
              89,
              302,
              15,
              157,
              117,
              67,
              341,
              21,
              129,
              87,
              152,
              133,
              12,
              142,
              235,
              258,
              45,
              211,
              279,
              289,
              236,
              99,
              49,
              176,
              254,
              27,
              170,
              348,
              153,
              246,
              222,
              251,
              119,
              329,
              290,
              148,
              199,
              110,
              248,
              26,
              320,
              167,
              53,
              76,
              85,
              173,
              186,
              264,
              184,
              106,
              291,
              24
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.34",
          "10 -0.57",
          "11 -0.87",
          "12 -0.62",
          "13 -0.63",
          "14 0.28",
          "15 0.28",
          "16 0.54",
          "17 0.28",
          "18 1.02",
          "19 0.28",
          "2 -0.34",
          "20 0.11",
          "21 0.04",
          "22 0.23",
          "23 0.41",
          "24 0.2",
          "26 0.37",
          "27 -0.14",
          "28 0.47",
          "29 0.33",
          "3 -0.34",
          "30 0.18",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "4 -0.56",
          "40 0.4",
          "41 0.4",
          "42 0.15",
          "43 0.4",
          "49 0.4",
          "5 -0.68",
          "50 0.15",
          "51 0.06",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.68",
          "7 -0.68",
          "8 0.05",
          "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 { 82, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 11 cation",
          "1 11 donor",
          "1 13 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "3 10 12 28 cation",
          "3 8 10 20 cation",
          "3 8 9 21 cation",
          "5 13 24 27 29 30 rings",
          "5 4 14 15 16 17 rings",
          "5 8 9 20 21 22 rings",
          "6 10 12 20 22 23 28 rings",
          "6 27 30 31 32 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}