PC-Compounds ::= {
  {
    id {
      id cid 12388
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        2,
        3,
        14,
        15,
        4,
        16,
        17,
        5,
        18,
        19,
        6,
        20,
        21,
        7,
        22,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        12,
        32,
        33,
        13,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 16, 10, -4 },
              { 12627, 10, -4 },
              { -12968, 10, -4 },
              { 25265, 10, -4 },
              { -2557, 10, -3 },
              { 38222, 10, -4 },
              { -38221, 10, -4 },
              { 50845, 10, -4 },
              { -5084, 10, -3 },
              { 6378, 10, -3 },
              { -6347, 10, -3 },
              { 76355, 10, -4 },
              { -7604, 10, -3 },
              { 122, 10, -4 },
              { 141, 10, -4 },
              { 12653, 10, -4 },
              { 1258, 10, -3 },
              { -13171, 10, -4 },
              { -12999, 10, -4 },
              { 25071, 10, -4 },
              { 25275, 10, -4 },
              { -25407, 10, -4 },
              { -25651, 10, -4 },
              { 38309, 10, -4 },
              { 38374, 10, -4 },
              { -3825, 10, -3 },
              { -38213, 10, -4 },
              { 50731, 10, -4 },
              { 50722, 10, -4 },
              { -50726, 10, -4 },
              { -50935, 10, -4 },
              { 6373, 10, -3 },
              { 64155, 10, -4 },
              { -63556, 10, -4 },
              { -63538, 10, -4 },
              { 76941, 10, -4 },
              { 85267, 10, -4 },
              { 76501, 10, -4 },
              { -76424, 10, -4 },
              { -76439, 10, -4 },
              { -8495, 10, -3 }
            },
            y {
              { -3533, 10, -4 },
              { 5151, 10, -4 },
              { 4587, 10, -4 },
              { -3491, 10, -4 },
              { -4092, 10, -4 },
              { 4684, 10, -4 },
              { 4519, 10, -4 },
              { -398, 10, -3 },
              { -4126, 10, -4 },
              { 421, 10, -3 },
              { 4467, 10, -4 },
              { -4325, 10, -4 },
              { -4072, 10, -4 },
              { -10075, 10, -4 },
              { -10078, 10, -4 },
              { 11617, 10, -4 },
              { 11693, 10, -4 },
              { 11027, 10, -4 },
              { 11234, 10, -4 },
              { -101, 10, -2 },
              { -9967, 10, -4 },
              { -10555, 10, -4 },
              { -10645, 10, -4 },
              { 11033, 10, -4 },
              { 1141, 10, -3 },
              { 11171, 10, -4 },
              { 1089, 10, -3 },
              { -10401, 10, -4 },
              { -10637, 10, -4 },
              { -1095, 10, -3 },
              { -10323, 10, -4 },
              { 1096, 10, -3 },
              { 1052, 10, -3 },
              { 11439, 10, -4 },
              { 10483, 10, -4 },
              { -1098, 10, -3 },
              { 2026, 10, -4 },
              { -10465, 10, -4 },
              { -1096, 10, -3 },
              { -9962, 10, -4 },
              { 2273, 10, -4 }
            },
            z {
              { 29, 10, -3 },
              { 287, 10, -4 },
              { 263, 10, -4 },
              { 185, 10, -4 },
              { 17, 10, -4 },
              { -44, 10, -4 },
              { -123, 10, -4 },
              { 117, 10, -4 },
              { 13, 10, -4 },
              { 1, 10, -3 },
              { -465, 10, -4 },
              { -556, 10, -4 },
              { 7, 10, -4 },
              { 9096, 10, -4 },
              { -8515, 10, -4 },
              { 9142, 10, -4 },
              { -8513, 10, -4 },
              { 9144, 10, -4 },
              { -8466, 10, -4 },
              { -857, 10, -3 },
              { 9041, 10, -4 },
              { -8841, 10, -4 },
              { 881, 10, -3 },
              { -8989, 10, -4 },
              { 8621, 10, -4 },
              { 8598, 10, -4 },
              { -9052, 10, -4 },
              { 9009, 10, -4 },
              { -8601, 10, -4 },
              { -8573, 10, -4 },
              { 9063, 10, -4 },
              { -8632, 10, -4 },
              { 8968, 10, -4 },
              { 7994, 10, -4 },
              { -963, 10, -3 },
              { 8115, 10, -4 },
              { -595, 10, -4 },
              { -9615, 10, -4 },
              { -8494, 10, -4 },
              { 9225, 10, -4 },
              { -357, 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 "0000306400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { -62084, 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 { 10149, 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 {
                  "10968037 39 18334575746488895839",
                  "11315181 36 18272092712796323873",
                  "12091667 2 18187365429107409825",
                  "13533116 47 16660631930908269928",
                  "14123256 10 18410856555350110027",
                  "14251764 18 18408885118148306443",
                  "14251764 46 18410856559639802570",
                  "17834076 25 18410292510174753477",
                  "18006028 8 17918274251059016161",
                  "20621476 8 18186518782708625151",
                  "22224240 67 15123504809499938444",
                  "23402539 116 18202278121576985373",
                  "23521765 1 18341894095129018373",
                  "33684 2 18410573980861765099",
                  "42788 4 18410573989451842601",
                  "57583515 80 18260831501355470913",
                  "8209 1 18410573985151457652"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 26753, 10, -2 },
                  { 2325, 10, -2 },
                  { 8, 10, -1 },
                  { 62, 10, -2 },
                  { 66, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { -188, 10, -2 },
                  { -36, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 2, 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 { 470282, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1764, 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,
              80,
              60,
              395,
              410,
              463,
              55,
              442,
              2,
              157,
              8,
              166,
              445,
              79,
              359,
              85,
              57,
              207,
              314,
              11,
              149,
              464,
              169,
              189,
              324,
              141,
              3,
              153,
              89,
              160,
              35,
              116,
              397,
              430,
              123,
              212,
              97,
              322,
              461,
              174,
              234,
              312,
              367,
              17,
              335,
              398,
              361,
              260,
              50,
              66,
              158,
              449,
              27,
              348,
              152,
              299,
              145,
              7,
              76,
              289,
              338,
              18,
              119,
              6,
              51,
              104,
              206,
              310,
              339,
              72,
              39,
              178,
              26,
              251,
              138,
              136,
              419,
              216,
              379,
              187,
              133,
              124,
              292,
              86,
              456,
              439,
              21,
              202,
              59,
              182,
              446,
              156,
              73,
              185,
              30,
              230,
              10,
              238,
              191,
              93,
              283,
              303,
              53,
              130,
              281,
              287,
              293,
              364,
              52,
              225,
              175,
              87,
              270,
              171,
              200,
              42,
              248,
              447,
              343,
              107,
              129,
              90,
              9,
              98,
              196,
              269,
              88,
              70,
              437,
              94,
              368,
              356,
              265,
              14,
              380,
              333,
              114,
              32,
              387,
              201,
              329,
              132,
              68,
              197,
              388,
              75,
              417,
              121,
              194,
              19,
              25,
              424,
              354,
              38,
              69,
              458,
              241,
              82,
              453,
              24,
              109,
              389,
              83,
              408,
              155,
              350,
              34,
              255,
              43,
              285,
              151,
              122,
              357,
              77,
              441,
              294,
              386,
              111,
              168,
              302,
              245,
              118,
              247,
              229,
              162,
              45,
              301,
              16,
              317,
              192,
              261,
              375,
              264,
              146,
              371,
              404,
              63,
              275,
              125,
              344,
              211,
              256,
              110,
              173,
              220,
              353,
              209,
              64,
              414,
              279,
              13,
              177,
              5,
              296,
              373,
              167,
              429,
              46,
              308,
              304,
              450,
              61,
              444,
              365,
              274,
              33,
              259,
              22,
              427,
              330,
              457,
              332,
              340,
              44,
              159,
              165,
              41,
              277,
              249,
              103,
              334,
              117,
              328,
              214,
              144,
              15,
              190,
              423,
              242,
              4,
              139,
              218,
              137,
              161,
              172,
              323,
              420,
              266,
              462,
              203,
              184,
              143,
              163,
              352,
              406,
              377,
              20,
              298,
              29,
              313,
              126,
              383,
              235,
              267,
              23,
              91,
              40,
              204,
              341,
              227,
              47,
              233,
              405,
              193,
              37,
              280,
              78,
              36,
              58,
              205,
              415,
              307,
              221,
              347,
              438,
              154,
              311,
              358,
              252,
              300,
              113,
              180,
              198,
              49,
              120,
              164,
              460,
              288,
              102,
              231,
              428,
              213,
              219,
              291,
              413,
              195,
              224,
              96,
              327,
              176,
              12,
              183,
              92,
              181,
              411,
              81,
              100,
              384,
              363,
              331,
              95,
              108,
              210,
              369,
              282,
              215,
              392,
              217,
              360,
              54,
              62,
              319,
              407,
              257,
              337,
              134,
              67,
              31,
              421,
              253,
              226,
              101,
              222,
              309,
              105,
              325,
              135,
              223,
              115,
              112,
              385,
              448,
              170,
              391,
              455,
              232,
              142,
              295,
              382,
              74,
              418,
              99,
              273,
              56,
              271,
              346,
              426,
              140,
              240,
              366,
              71,
              400,
              305,
              286,
              284,
              459,
              362,
              208,
              409,
              272,
              65,
              150,
              396,
              243,
              390,
              376,
              179,
              425,
              422,
              355,
              268,
              254,
              106,
              147,
              148,
              370,
              306,
              250,
              403,
              316,
              412,
              349,
              276,
              236,
              84,
              374,
              443,
              454,
              128,
              228,
              258,
              244,
              345,
              326,
              321,
              401,
              199,
              131,
              399,
              378,
              342,
              432,
              48,
              431,
              435,
              393,
              246,
              381,
              351,
              186,
              451,
              433,
              297,
              336,
              28,
              262,
              239,
              188,
              416,
              237,
              394,
              263,
              315,
              290,
              372,
              127,
              436,
              402,
              320,
              434,
              278,
              318,
              452,
              440
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "0"
        }
      },
      {
        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 { 1, 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 {
          "2",
          "1 12 hydrophobe",
          "1 13 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 13,
      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 1
    }
  }
}