PC-Compounds ::= {
  {
    id {
      id cid 25446009
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        36,
        36,
        36
      },
      aid2 {
        16,
        20,
        25,
        28,
        26,
        28,
        11,
        16,
        46,
        17,
        19,
        20,
        8,
        9,
        22,
        29,
        10,
        29,
        12,
        13,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        15,
        42,
        43,
        44,
        45,
        17,
        18,
        47,
        48,
        49,
        50,
        21,
        51,
        52,
        22,
        23,
        24,
        53,
        54,
        25,
        55,
        27,
        56,
        26,
        27,
        57,
        58,
        59,
        30,
        31,
        32,
        34,
        60,
        35,
        61,
        34,
        35,
        36,
        62,
        63,
        64,
        65,
        66
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 6,
        top 16,
        bottom 18,
        below 47,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { -40608, 10, -4 },
              { 5028, 10, -4 },
              { -63117, 10, -4 },
              { -52387, 10, -4 },
              { -22636, 10, -4 },
              { -12711, 10, -4 },
              { 23049, 10, -4 },
              { 32533, 10, -4 },
              { 26629, 10, -4 },
              { 39327, 10, -4 },
              { -30041, 10, -4 },
              { -30076, 10, -4 },
              { -23426, 10, -4 },
              { -16732, 10, -4 },
              { -12677, 10, -4 },
              { -28623, 10, -4 },
              { -18507, 10, -4 },
              { -25096, 10, -4 },
              { -21568, 10, -4 },
              { 494, 10, -4 },
              { -29518, 10, -4 },
              { 9153, 10, -4 },
              { -4306, 10, -3 },
              { -23258, 10, -4 },
              { -49953, 10, -4 },
              { -43827, 10, -4 },
              { -30469, 10, -4 },
              { -6459, 10, -3 },
              { 4255, 10, -3 },
              { 55583, 10, -4 },
              { 65521, 10, -4 },
              { 5833, 10, -3 },
              { 80952, 10, -4 },
              { 78205, 10, -4 },
              { 71015, 10, -4 },
              { 94514, 10, -4 },
              { -40256, 10, -4 },
              { -38243, 10, -4 },
              { -31322, 10, -4 },
              { -19244, 10, -4 },
              { -30785, 10, -4 },
              { -17539, 10, -4 },
              { -9161, 10, -4 },
              { -2879, 10, -4 },
              { -11852, 10, -4 },
              { -12534, 10, -4 },
              { -1074, 10, -3 },
              { -34093, 10, -4 },
              { -18227, 10, -4 },
              { -28172, 10, -4 },
              { -15265, 10, -4 },
              { -27776, 10, -4 },
              { 10707, 10, -4 },
              { 4824, 10, -4 },
              { -48319, 10, -4 },
              { -12786, 10, -4 },
              { -25691, 10, -4 },
              { -72231, 10, -4 },
              { -6797, 10, -3 },
              { 63679, 10, -4 },
              { 50828, 10, -4 },
              { 85862, 10, -4 },
              { 73031, 10, -4 },
              { 94944, 10, -4 },
              { 96991, 10, -4 },
              { 102234, 10, -4 }
            },
            y {
              { -17209, 10, -4 },
              { 7214, 10, -4 },
              { 2416, 10, -3 },
              { 45128, 10, -4 },
              { -31773, 10, -4 },
              { -306, 10, -3 },
              { 573, 10, -3 },
              { -559, 10, -4 },
              { 17351, 10, -4 },
              { 18981, 10, -4 },
              { -43031, 10, -4 },
              { -43261, 10, -4 },
              { -56291, 10, -4 },
              { -49636, 10, -4 },
              { -58333, 10, -4 },
              { -19632, 10, -4 },
              { -9294, 10, -4 },
              { 971, 10, -4 },
              { -1644, 10, -4 },
              { 1827, 10, -4 },
              { 11083, 10, -4 },
              { 55, 10, -4 },
              { 10665, 10, -4 },
              { 23316, 10, -4 },
              { 22615, 10, -4 },
              { 34589, 10, -4 },
              { 35274, 10, -4 },
              { 38448, 10, -4 },
              { 8122, 10, -4 },
              { 631, 10, -3 },
              { 15857, 10, -4 },
              { -4998, 10, -4 },
              { 2786, 10, -4 },
              { 14096, 10, -4 },
              { -676, 10, -3 },
              { 904, 10, -4 },
              { -42556, 10, -4 },
              { -4966, 10, -3 },
              { -33396, 10, -4 },
              { -56485, 10, -4 },
              { -64393, 10, -4 },
              { -55461, 10, -4 },
              { -41883, 10, -4 },
              { -55172, 10, -4 },
              { -68887, 10, -4 },
              { -32601, 10, -4 },
              { -144, 10, -2 },
              { 5462, 10, -4 },
              { 9116, 10, -4 },
              { -3799, 10, -4 },
              { -1051, 10, -4 },
              { -10343, 10, -4 },
              { -10557, 10, -4 },
              { 5175, 10, -4 },
              { 1431, 10, -4 },
              { 23719, 10, -4 },
              { 44724, 10, -4 },
              { 40514, 10, -4 },
              { 42513, 10, -4 },
              { 24773, 10, -4 },
              { -12636, 10, -4 },
              { 21611, 10, -4 },
              { -15601, 10, -4 },
              { 5462, 10, -4 },
              { -9727, 10, -4 },
              { 5465, 10, -4 }
            },
            z {
              { -8602, 10, -4 },
              { 8216, 10, -4 },
              { 1274, 10, -4 },
              { 6373, 10, -4 },
              { -6738, 10, -4 },
              { -3017, 10, -4 },
              { -12751, 10, -4 },
              { -5668, 10, -4 },
              { -18386, 10, -4 },
              { -14876, 10, -4 },
              { -1601, 10, -4 },
              { 13631, 10, -4 },
              { -5163, 10, -4 },
              { 17402, 10, -4 },
              { 5499, 10, -4 },
              { -9852, 10, -4 },
              { -14623, 10, -4 },
              { -23703, 10, -4 },
              { 8595, 10, -4 },
              { -192, 10, -3 },
              { 808, 10, -3 },
              { -14304, 10, -4 },
              { 4681, 10, -4 },
              { 11053, 10, -4 },
              { 4364, 10, -4 },
              { 7275, 10, -4 },
              { 10661, 10, -4 },
              { 2571, 10, -4 },
              { -7291, 10, -4 },
              { -1616, 10, -4 },
              { -3779, 10, -4 },
              { 6075, 10, -4 },
              { 9439, 10, -4 },
              { 1749, 10, -4 },
              { 11602, 10, -4 },
              { 15349, 10, -4 },
              { -5525, 10, -4 },
              { 17198, 10, -4 },
              { 18191, 10, -4 },
              { -15278, 10, -4 },
              { -4416, 10, -4 },
              { 26635, 10, -4 },
              { 19068, 10, -4 },
              { 174, 10, -3 },
              { 8291, 10, -4 },
              { -7467, 10, -4 },
              { -204, 10, -2 },
              { -19483, 10, -4 },
              { -26216, 10, -4 },
              { -33083, 10, -4 },
              { 17583, 10, -4 },
              { 10782, 10, -4 },
              { -16468, 10, -4 },
              { -22935, 10, -4 },
              { 274, 10, -3 },
              { 13867, 10, -4 },
              { 1298, 10, -3 },
              { 10153, 10, -4 },
              { -703, 10, -3 },
              { -9721, 10, -4 },
              { 7971, 10, -4 },
              { 1, 10, -3 },
              { 17592, 10, -4 },
              { 2529, 10, -3 },
              { 16251, 10, -4 },
              { 9058, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0184467900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 924472, 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 { 55979, 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 {
                  "10074138 170 18411695508718870777",
                  "10305334 12 18334573534180610810",
                  "10675989 125 17767136306096313921",
                  "11093857 5 18339658827705824582",
                  "11763715 3 17470758931446263629",
                  "12988421 55 18263922142742511341",
                  "13165053 371 17402898821515483721",
                  "13560911 23 18338784728793279864",
                  "14150023 24 18263640672081547925",
                  "14190465 44 18342457062489967716",
                  "14844126 61 18268995460896732235",
                  "15131766 46 16590870266867014924",
                  "15684973 49 18200572761842402063",
                  "18393751 57 18265347127082076973",
                  "19304144 158 17971195829813572805",
                  "21033648 29 18269573649446678885",
                  "21304303 282 18411981352157512607",
                  "21639891 77 17988365995705232049",
                  "23522609 53 17823439222202652620",
                  "3504750 166 18334568054297427518",
                  "4073 2 18412829097419279870",
                  "42626532 9 18123468542602329451",
                  "44880168 125 14057018129803149864",
                  "49967989 163 18267317589484131982",
                  "5080951 261 17968087659567271055",
                  "6009941 240 18273214188860419136",
                  "6058803 2 17825406321033754580",
                  "6691757 9 18342179959704912649",
                  "9896288 288 18336555971226098971",
                  "9961470 85 18269281166716909910"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6875, 10, -1 },
                  { 2052, 10, -2 },
                  { 732, 10, -2 },
                  { 161, 10, -2 },
                  { 5477, 10, -2 },
                  { 1146, 10, -2 },
                  { 43, 10, -2 },
                  { -16, 10, 0 },
                  { -722, 10, -2 },
                  { -183, 10, -1 },
                  { -263, 10, -2 },
                  { 22, 10, -2 },
                  { 27, 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 { 1486771, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3777, 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,
              116,
              176,
              117,
              62,
              155,
              80,
              148,
              152,
              45,
              91,
              132,
              83,
              157,
              39,
              106,
              168,
              111,
              55,
              154,
              87,
              160,
              53,
              18,
              134,
              97,
              162,
              34,
              79,
              23,
              9,
              93,
              94,
              104,
              128,
              101,
              95,
              69,
              145,
              11,
              179,
              25,
              24,
              3,
              68,
              140,
              172,
              138,
              32,
              133,
              42,
              158,
              103,
              76,
              49,
              125,
              139,
              26,
              141,
              92,
              72,
              57,
              20,
              143,
              171,
              77,
              110,
              174,
              48,
              124,
              149,
              51,
              81,
              164,
              37,
              109,
              6,
              126,
              169,
              75,
              159,
              122,
              130,
              15,
              27,
              64,
              170,
              66,
              21,
              119,
              41,
              44,
              113,
              151,
              8,
              33,
              156,
              107,
              105,
              100,
              166,
              123,
              108,
              67,
              7,
              173,
              59,
              180,
              58,
              43,
              182,
              115,
              29,
              56,
              177,
              88,
              10,
              52,
              28,
              147,
              30,
              50,
              153,
              102,
              99,
              142,
              65,
              63,
              74,
              36,
              127,
              86,
              70,
              136,
              14,
              146,
              85,
              82,
              38,
              5,
              46,
              114,
              73,
              60,
              71,
              13,
              17,
              161,
              112,
              40,
              131,
              175,
              16,
              181,
              121,
              19,
              47,
              137,
              135,
              84,
              12,
              144,
              22,
              89,
              61,
              35,
              178,
              4,
              78,
              129,
              165,
              98,
              120,
              167,
              96,
              163,
              54,
              2,
              90,
              31,
              150,
              118
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.57",
          "10 -0.23",
          "11 0.3",
          "16 0.57",
          "17 0.36",
          "19 0.44",
          "2 -0.57",
          "20 0.57",
          "21 -0.14",
          "22 0.32",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.08",
          "27 -0.15",
          "28 0.56",
          "29 0.46",
          "3 -0.36",
          "30 0.05",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.15",
          "35 -0.15",
          "36 0.14",
          "4 -0.36",
          "46 0.37",
          "5 -0.73",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "7 0.58",
          "8 -0.71",
          "9 -0.42"
        }
      },
      {
        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 { 116, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "3 8 10 29 cation",
          "5 11 12 13 14 15 rings",
          "5 3 4 25 26 28 rings",
          "5 7 8 9 10 29 rings",
          "6 21 23 24 25 26 27 rings",
          "6 30 31 32 33 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}