PC-Compounds ::= {
  {
    id {
      id cid 2733510
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        13,
        13,
        13
      },
      aid2 {
        11,
        24,
        11,
        10,
        12,
        21,
        9,
        22,
        23,
        12,
        25,
        26,
        12,
        13,
        8,
        9,
        14,
        15,
        10,
        16,
        17,
        11,
        18,
        19,
        20,
        27,
        28,
        29
      },
      order {
        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
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 4,
        top 11,
        bottom 7,
        below 18,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -39632, 10, -4 },
              { -49081, 10, -4 },
              { 22264, 10, -4 },
              { -29747, 10, -4 },
              { 44191, 10, -4 },
              { 3843, 10, -3 },
              { -14783, 10, -4 },
              { -2227, 10, -4 },
              { -28042, 10, -4 },
              { 10679, 10, -4 },
              { -40017, 10, -4 },
              { 35386, 10, -4 },
              { 52579, 10, -4 },
              { -14729, 10, -4 },
              { -14141, 10, -4 },
              { -2345, 10, -4 },
              { -2374, 10, -4 },
              { -28246, 10, -4 },
              { 10985, 10, -4 },
              { 10863, 10, -4 },
              { 20578, 10, -4 },
              { -38718, 10, -4 },
              { -29913, 10, -4 },
              { -47365, 10, -4 },
              { 40852, 10, -4 },
              { 54241, 10, -4 },
              { 57543, 10, -4 },
              { 53564, 10, -4 },
              { 57718, 10, -4 }
            },
            y {
              { -15563, 10, -4 },
              { -21, 10, -2 },
              { 6431, 10, -4 },
              { 16793, 10, -4 },
              { 12324, 10, -4 },
              { -9558, 10, -4 },
              { -2418, 10, -4 },
              { 5971, 10, -4 },
              { 4637, 10, -4 },
              { -1703, 10, -4 },
              { -4359, 10, -4 },
              { 2315, 10, -4 },
              { -12769, 10, -4 },
              { -5492, 10, -4 },
              { -11706, 10, -4 },
              { 9173, 10, -4 },
              { 15108, 10, -4 },
              { 7497, 10, -4 },
              { -10767, 10, -4 },
              { -4797, 10, -4 },
              { 15838, 10, -4 },
              { 21126, 10, -4 },
              { 14473, 10, -4 },
              { -21375, 10, -4 },
              { 21312, 10, -4 },
              { 1112, 10, -3 },
              { -6175, 10, -4 },
              { -23011, 10, -4 },
              { -12302, 10, -4 }
            },
            z {
              { 8064, 10, -4 },
              { -7542, 10, -4 },
              { 2512, 10, -4 },
              { -5094, 10, -4 },
              { 4422, 10, -4 },
              { -3479, 10, -4 },
              { -373, 10, -4 },
              { 2507, 10, -4 },
              { 2858, 10, -4 },
              { -325, 10, -4 },
              { 371, 10, -4 },
              { 873, 10, -4 },
              { -4794, 10, -4 },
              { -10918, 10, -4 },
              { 5442, 10, -4 },
              { 13002, 10, -4 },
              { -356, 10, -3 },
              { 13439, 10, -4 },
              { 5829, 10, -4 },
              { -10839, 10, -4 },
              { 5972, 10, -4 },
              { -295, 10, -3 },
              { -15017, 10, -4 },
              { 6438, 10, -4 },
              { 773, 10, -3 },
              { 3877, 10, -4 },
              { -11989, 10, -4 },
              { -8527, 10, -4 },
              { 4864, 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 "0029B5C600000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 194819, 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 { 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 {
                  "10680689 15 18040440966714987561",
                  "10912923 1 16486976227725561627",
                  "11987891 38 18413111649556958442",
                  "12032990 46 18411704291715974992",
                  "13167823 11 18342455937208068542",
                  "13690532 89 18273215283417715990",
                  "14123238 8 17846780732229242220",
                  "14251718 22 18186809097376838462",
                  "14252887 29 17060063597515662790",
                  "14455015 7 18341902882811850386",
                  "15242439 84 18334011683606162447",
                  "17834072 33 18342740741227233540",
                  "17834074 16 18410576188517614514",
                  "17834076 25 13984661447279720511",
                  "190213 19 18259703414819793909",
                  "1986462 14 18334860484970975037",
                  "200 152 17846493747368601525",
                  "20432913 95 17203614765452801222",
                  "20645477 70 18130791127562728822",
                  "20828058 21 18040715861717229152",
                  "22485316 2 18412260661774250003",
                  "23402539 116 17346595249286919613",
                  "23557571 272 18335141934383864037",
                  "23559900 14 18335418001928040408",
                  "42 15 18272092686351247542",
                  "4214541 1 18411137996020102696",
                  "42788 4 18343019995278590537",
                  "4990 188 18335986376789107794",
                  "77779 3 18411420609337109680"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 23587, 10, -2 },
                  { 1212, 10, -2 },
                  { 132, 10, -2 },
                  { 72, 10, -2 },
                  { 41, 10, -1 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { -303, 10, -2 },
                  { -105, 10, -2 },
                  { 16, 10, -2 },
                  { 2, 10, -2 },
                  { -27, 10, -2 },
                  { -5, 10, -2 },
                  { 9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 442497, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1466, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              289,
              342,
              232,
              406,
              7,
              338,
              134,
              332,
              73,
              169,
              258,
              322,
              47,
              208,
              256,
              430,
              216,
              353,
              71,
              93,
              352,
              174,
              276,
              225,
              418,
              260,
              426,
              343,
              46,
              441,
              403,
              396,
              362,
              181,
              443,
              209,
              414,
              351,
              121,
              147,
              368,
              81,
              52,
              317,
              32,
              345,
              347,
              107,
              97,
              344,
              433,
              265,
              432,
              180,
              318,
              29,
              49,
              187,
              206,
              349,
              398,
              329,
              297,
              229,
              358,
              280,
              326,
              68,
              382,
              5,
              151,
              66,
              198,
              304,
              383,
              420,
              143,
              19,
              404,
              4,
              381,
              194,
              65,
              244,
              341,
              220,
              204,
              424,
              18,
              438,
              385,
              442,
              327,
              41,
              422,
              171,
              324,
              159,
              36,
              254,
              45,
              390,
              123,
              149,
              402,
              83,
              359,
              176,
              439,
              277,
              48,
              302,
              374,
              114,
              320,
              367,
              129,
              273,
              27,
              394,
              154,
              379,
              429,
              247,
              105,
              407,
              321,
              340,
              445,
              62,
              34,
              270,
              109,
              275,
              437,
              405,
              77,
              165,
              108,
              144,
              264,
              173,
              360,
              267,
              339,
              202,
              10,
              193,
              435,
              370,
              75,
              64,
              283,
              153,
              43,
              228,
              401,
              307,
              130,
              269,
              126,
              411,
              409,
              166,
              294,
              272,
              365,
              23,
              142,
              33,
              361,
              266,
              286,
              30,
              350,
              305,
              146,
              35,
              183,
              245,
              74,
              92,
              311,
              8,
              309,
              100,
              85,
              157,
              284,
              371,
              152,
              177,
              376,
              348,
              17,
              448,
              212,
              86,
              287,
              271,
              170,
              380,
              21,
              162,
              240,
              78,
              203,
              227,
              444,
              156,
              26,
              263,
              335,
              80,
              323,
              11,
              185,
              76,
              449,
              377,
              250,
              210,
              334,
              24,
              392,
              295,
              231,
              400,
              354,
              314,
              306,
              384,
              158,
              195,
              408,
              125,
              451,
              136,
              161,
              238,
              257,
              388,
              446,
              1,
              110,
              369,
              61,
              325,
              135,
              55,
              278,
              190,
              95,
              140,
              219,
              148,
              54,
              285,
              237,
              132,
              293,
              364,
              215,
              200,
              316,
              12,
              431,
              296,
              186,
              191,
              315,
              366,
              291,
              235,
              413,
              336,
              399,
              51,
              178,
              128,
              59,
              281,
              434,
              88,
              38,
              214,
              236,
              138,
              397,
              378,
              39,
              373,
              9,
              425,
              160,
              84,
              299,
              182,
              389,
              22,
              218,
              94,
              333,
              253,
              89,
              346,
              217,
              116,
              230,
              50,
              279,
              112,
              172,
              363,
              155,
              201,
              282,
              224,
              375,
              450,
              288,
              251,
              310,
              301,
              226,
              133,
              60,
              82,
              357,
              196,
              98,
              31,
              312,
              44,
              118,
              355,
              69,
              255,
              58,
              252,
              213,
              20,
              106,
              15,
              79,
              101,
              410,
              42,
              249,
              205,
              87,
              14,
              222,
              16,
              199,
              387,
              274,
              421,
              117,
              452,
              319,
              313,
              164,
              259,
              184,
              6,
              356,
              141,
              37,
              268,
              415,
              386,
              246,
              234,
              13,
              416,
              53,
              436,
              131,
              428,
              179,
              395,
              292,
              72,
              67,
              163,
              150,
              145,
              192,
              102,
              412,
              40,
              233,
              308,
              427,
              113,
              189,
              248,
              25,
              124,
              372,
              90,
              103,
              241,
              223,
              417,
              211,
              330,
              91,
              328,
              115,
              111,
              262,
              139,
              423,
              56,
              2,
              331,
              122,
              70,
              119,
              57,
              300,
              221,
              447,
              337,
              391,
              168,
              167,
              188,
              96,
              261,
              28,
              127,
              243,
              63,
              99,
              207,
              242,
              197,
              419,
              290,
              393,
              120,
              104,
              440,
              175,
              137,
              298,
              303,
              239
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.65",
          "10 0.37",
          "11 0.66",
          "12 0.55",
          "13 0.25",
          "2 -0.57",
          "21 0.4",
          "22 0.36",
          "23 0.36",
          "24 0.5",
          "25 0.4",
          "26 0.4",
          "3 -0.82",
          "4 -0.99",
          "5 -0.85",
          "6 -0.7",
          "9 0.33"
        }
      },
      {
        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 { 6, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "3 1 2 11 anion",
          "4 3 5 6 12 cation"
        }
      }
    },
    count {
      heavy-atom 13,
      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 3
    }
  }
}