PC-Compounds ::= {
  {
    id {
      id cid 647508
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        14,
        14,
        14,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        13,
        17,
        15,
        16,
        8,
        10,
        13,
        12,
        16,
        19,
        12,
        13,
        15,
        16,
        35,
        9,
        27,
        28,
        11,
        29,
        30,
        12,
        15,
        14,
        31,
        32,
        18,
        33,
        34,
        20,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        21,
        44,
        45,
        22,
        23,
        24,
        46,
        25,
        47,
        26,
        48,
        26,
        49,
        50
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { -7493, 10, -4 },
              { 46133, 10, -4 },
              { 3032, 10, -3 },
              { 17207, 10, -4 },
              { 14397, 10, -4 },
              { 462, 10, -4 },
              { 37825, 10, -4 },
              { 24256, 10, -4 },
              { 28559, 10, -4 },
              { 22916, 10, -4 },
              { 36074, 10, -4 },
              { 12445, 10, -4 },
              { 3679, 10, -4 },
              { 40865, 10, -4 },
              { 36574, 10, -4 },
              { 27564, 10, -4 },
              { -23273, 10, -4 },
              { 48655, 10, -4 },
              { 3029, 10, -4 },
              { -35266, 10, -4 },
              { -48614, 10, -4 },
              { -5363, 10, -3 },
              { -55622, 10, -4 },
              { -65969, 10, -4 },
              { -6796, 10, -3 },
              { -73132, 10, -4 },
              { 32947, 10, -4 },
              { 17894, 10, -4 },
              { 19752, 10, -4 },
              { 34937, 10, -4 },
              { 29531, 10, -4 },
              { 44691, 10, -4 },
              { 32268, 10, -4 },
              { 47256, 10, -4 },
              { 47285, 10, -4 },
              { -22882, 10, -4 },
              { -245, 10, -2 },
              { 57514, 10, -4 },
              { 42456, 10, -4 },
              { 51969, 10, -4 },
              { 6206, 10, -4 },
              { -214, 10, -3 },
              { -3784, 10, -4 },
              { -34044, 10, -4 },
              { -355, 10, -2 },
              { -48114, 10, -4 },
              { -51666, 10, -4 },
              { -69994, 10, -4 },
              { -73536, 10, -4 },
              { -82737, 10, -4 }
            },
            y {
              { 14547, 10, -4 },
              { -5998, 10, -4 },
              { -47704, 10, -4 },
              { 3055, 10, -4 },
              { -30788, 10, -4 },
              { -1079, 10, -3 },
              { -26769, 10, -4 },
              { 15125, 10, -4 },
              { 2371, 10, -3 },
              { -9079, 10, -4 },
              { 36391, 10, -4 },
              { -17379, 10, -4 },
              { 1521, 10, -4 },
              { 44232, 10, -4 },
              { -13195, 10, -4 },
              { -35979, 10, -4 },
              { 6317, 10, -4 },
              { 56644, 10, -4 },
              { -39293, 10, -4 },
              { 15741, 10, -4 },
              { 9231, 10, -4 },
              { 9102, 10, -4 },
              { 35, 10, -2 },
              { 309, 10, -3 },
              { -2513, 10, -4 },
              { -2718, 10, -4 },
              { 12281, 10, -4 },
              { 20926, 10, -4 },
              { 26491, 10, -4 },
              { 17713, 10, -4 },
              { 42695, 10, -4 },
              { 33651, 10, -4 },
              { 47197, 10, -4 },
              { 37877, 10, -4 },
              { -30489, 10, -4 },
              { 2192, 10, -4 },
              { -2098, 10, -4 },
              { 53982, 10, -4 },
              { 63374, 10, -4 },
              { 62107, 10, -4 },
              { -49501, 10, -4 },
              { -35168, 10, -4 },
              { -39524, 10, -4 },
              { 24228, 10, -4 },
              { 2017, 10, -3 },
              { 13579, 10, -4 },
              { 359, 10, -3 },
              { 2924, 10, -4 },
              { -7042, 10, -4 },
              { -7403, 10, -4 }
            },
            z {
              { 6186, 10, -4 },
              { 6114, 10, -4 },
              { -5919, 10, -4 },
              { 5643, 10, -4 },
              { -3167, 10, -4 },
              { 552, 10, -4 },
              { 76, 10, -4 },
              { 9359, 10, -4 },
              { -2564, 10, -4 },
              { 3122, 10, -4 },
              { 1579, 10, -4 },
              { 28, 10, -4 },
              { 3967, 10, -4 },
              { -10644, 10, -4 },
              { 3386, 10, -4 },
              { -3222, 10, -4 },
              { 2601, 10, -4 },
              { -6593, 10, -4 },
              { -6393, 10, -4 },
              { 3832, 10, -4 },
              { 1139, 10, -4 },
              { -11782, 10, -4 },
              { 11634, 10, -4 },
              { -14271, 10, -4 },
              { 9146, 10, -4 },
              { -3807, 10, -4 },
              { 15381, 10, -4 },
              { 16131, 10, -4 },
              { -8486, 10, -4 },
              { -9184, 10, -4 },
              { 7719, 10, -4 },
              { 7785, 10, -4 },
              { -16765, 10, -4 },
              { -16884, 10, -4 },
              { 38, 10, -4 },
              { -7549, 10, -4 },
              { 9518, 10, -4 },
              { -741, 10, -4 },
              { -582, 10, -4 },
              { -1548, 10, -3 },
              { -8664, 10, -4 },
              { -15112, 10, -4 },
              { 2167, 10, -4 },
              { -3037, 10, -4 },
              { 13885, 10, -4 },
              { -19999, 10, -4 },
              { 2175, 10, -3 },
              { -24357, 10, -4 },
              { 17291, 10, -4 },
              { -5745, 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 "0009E15400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 425893, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 40711, 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 {
                  "10411042 1 17979356361579346266",
                  "11445158 3 18270390590674719887",
                  "11763715 3 17762363326405040486",
                  "12596602 18 16558739088972238635",
                  "13617811 41 18338241445896078798",
                  "13911987 19 18195537106404423473",
                  "13955234 65 18343297076329925129",
                  "14790565 3 17906738351185438000",
                  "15483637 11 18268422615929835975",
                  "17844677 252 18339644439401280365",
                  "18785283 64 18408882928105433992",
                  "19319366 153 18200588206554730613",
                  "19427546 62 18337109072201818474",
                  "20028762 73 17844237429055311999",
                  "20645477 70 18408602531255023299",
                  "22149856 69 18342465863800461609",
                  "23522609 53 17845394231826420793",
                  "23559900 14 18265327314444725009",
                  "239999 70 18259980457733056105",
                  "314194 84 18201432576535971931",
                  "46194498 28 18261104145658323349",
                  "5104073 3 17771620153443540603",
                  "53794403 172 18410859884034297166",
                  "6025842 7 18411138051807289213",
                  "6327066 14 18046346611272665884"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 50725, 10, -2 },
                  { 1588, 10, -2 },
                  { 642, 10, -2 },
                  { 103, 10, -2 },
                  { 3236, 10, -2 },
                  { 37, 10, -2 },
                  { 1, 10, -1 },
                  { 982, 10, -2 },
                  { 198, 10, -2 },
                  { -1714, 10, -2 },
                  { 243, 10, -2 },
                  { 94, 10, -2 },
                  { 33, 10, -2 },
                  { -81, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1053226, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2922, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              296,
              241,
              235,
              49,
              192,
              86,
              313,
              42,
              8,
              234,
              250,
              233,
              112,
              275,
              70,
              302,
              242,
              171,
              254,
              11,
              291,
              314,
              47,
              210,
              36,
              73,
              319,
              303,
              327,
              252,
              169,
              232,
              267,
              285,
              117,
              152,
              305,
              68,
              322,
              183,
              116,
              133,
              135,
              253,
              2,
              238,
              10,
              317,
              262,
              151,
              197,
              245,
              84,
              180,
              99,
              195,
              123,
              329,
              280,
              326,
              271,
              193,
              209,
              187,
              198,
              146,
              28,
              77,
              144,
              310,
              301,
              311,
              304,
              287,
              53,
              248,
              181,
              21,
              293,
              75,
              297,
              127,
              147,
              243,
              257,
              57,
              61,
              173,
              249,
              179,
              207,
              279,
              182,
              217,
              236,
              300,
              284,
              92,
              214,
              142,
              122,
              64,
              74,
              255,
              218,
              290,
              328,
              52,
              205,
              72,
              190,
              54,
              162,
              318,
              219,
              316,
              199,
              131,
              166,
              289,
              155,
              156,
              81,
              277,
              48,
              276,
              40,
              224,
              240,
              153,
              203,
              31,
              231,
              139,
              175,
              69,
              114,
              150,
              206,
              315,
              189,
              14,
              76,
              88,
              89,
              51,
              246,
              80,
              288,
              177,
              270,
              105,
              282,
              226,
              324,
              34,
              225,
              278,
              244,
              98,
              286,
              59,
              320,
              140,
              157,
              154,
              18,
              191,
              66,
              103,
              17,
              295,
              222,
              274,
              106,
              164,
              308,
              178,
              91,
              325,
              194,
              200,
              110,
              46,
              237,
              39,
              35,
              62,
              13,
              163,
              176,
              208,
              25,
              108,
              172,
              15,
              211,
              16,
              138,
              309,
              273,
              174,
              260,
              306,
              132,
              323,
              268,
              23,
              136,
              321,
              37,
              93,
              215,
              256,
              96,
              298,
              126,
              67,
              259,
              79,
              264,
              148,
              27,
              38,
              85,
              168,
              97,
              161,
              261,
              20,
              129,
              32,
              120,
              149,
              204,
              33,
              212,
              202,
              185,
              196,
              201,
              167,
              184,
              44,
              228,
              78,
              22,
              118,
              265,
              104,
              213,
              56,
              186,
              141,
              43,
              263,
              258,
              60,
              170,
              30,
              137,
              87,
              130,
              101,
              307,
              5,
              45,
              82,
              90,
              269,
              272,
              312,
              102,
              158,
              7,
              3,
              145,
              216,
              83,
              165,
              134,
              41,
              19,
              50,
              223,
              12,
              159,
              94,
              6,
              121,
              4,
              111,
              125,
              220,
              299,
              29,
              292,
              229,
              109,
              55,
              188,
              107,
              71,
              115,
              230,
              221,
              124,
              281,
              128,
              160,
              227,
              9,
              251,
              239,
              26,
              58,
              266,
              143,
              63,
              247,
              119,
              294,
              24,
              95,
              65,
              100,
              113,
              283
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.29",
          "10 -0.24",
          "12 0.29",
          "13 0.24",
          "15 0.71",
          "16 0.69",
          "17 0.23",
          "19 0.3",
          "2 -0.57",
          "20 0.14",
          "21 -0.14",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.57",
          "35 0.37",
          "4 0.05",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.42",
          "50 0.15",
          "6 -0.57",
          "7 -0.49",
          "8 0.26"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 8, 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 {
          "8",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 7 donor",
          "3 4 6 13 cation",
          "5 4 6 10 12 13 rings",
          "6 21 22 23 24 25 26 rings",
          "6 5 7 10 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}