PC-Compounds ::= {
  {
    id {
      id cid 51189672
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21
      },
      aid2 {
        9,
        19,
        10,
        7,
        10,
        14,
        5,
        8,
        11,
        6,
        13,
        9,
        22,
        23,
        10,
        24,
        25,
        12,
        13,
        15,
        16,
        17,
        18,
        26,
        27,
        28,
        20,
        29,
        19,
        30,
        31,
        32,
        33,
        21,
        34,
        35,
        21,
        36,
        37
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 28618, 10, -4 },
              { -4955, 10, -4 },
              { 15771, 10, -4 },
              { -19957, 10, -4 },
              { -27175, 10, -4 },
              { -39999, 10, -4 },
              { 2421, 10, -3 },
              { -4891, 10, -4 },
              { 34087, 10, -4 },
              { 1796, 10, -4 },
              { -27905, 10, -4 },
              { 47621, 10, -4 },
              { -40726, 10, -4 },
              { 22941, 10, -4 },
              { -25211, 10, -4 },
              { 53577, 10, -4 },
              { 55205, 10, -4 },
              { -51752, 10, -4 },
              { 44371, 10, -4 },
              { -36296, 10, -4 },
              { -49328, 10, -4 },
              { 18309, 10, -4 },
              { 29361, 10, -4 },
              { -1998, 10, -4 },
              { -2508, 10, -4 },
              { 28518, 10, -4 },
              { 16067, 10, -4 },
              { 29758, 10, -4 },
              { -15105, 10, -4 },
              { 64072, 10, -4 },
              { 52112, 10, -4 },
              { 53658, 10, -4 },
              { 65967, 10, -4 },
              { -619, 10, -2 },
              { 46142, 10, -4 },
              { -34737, 10, -4 },
              { -57726, 10, -4 }
            },
            y {
              { 17428, 10, -4 },
              { -1152, 10, -3 },
              { -111, 10, -2 },
              { -7699, 10, -4 },
              { -18265, 10, -4 },
              { -15284, 10, -4 },
              { -9935, 10, -4 },
              { -8044, 10, -4 },
              { 1307, 10, -4 },
              { -10372, 10, -4 },
              { 2421, 10, -4 },
              { 695, 10, -4 },
              { -2665, 10, -4 },
              { -13317, 10, -4 },
              { 15083, 10, -4 },
              { 13631, 10, -4 },
              { -11878, 10, -4 },
              { 5157, 10, -4 },
              { 23637, 10, -4 },
              { 22787, 10, -4 },
              { 17934, 10, -4 },
              { -8592, 10, -4 },
              { -19537, 10, -4 },
              { 1635, 10, -4 },
              { -16151, 10, -4 },
              { -4321, 10, -4 },
              { -15623, 10, -4 },
              { -21784, 10, -4 },
              { 18832, 10, -4 },
              { 15576, 10, -4 },
              { -1683, 10, -3 },
              { -18785, 10, -4 },
              { -9968, 10, -4 },
              { 1475, 10, -4 },
              { 34297, 10, -4 },
              { 32745, 10, -4 },
              { 24171, 10, -4 }
            },
            z {
              { -6427, 10, -4 },
              { 16458, 10, -4 },
              { 6084, 10, -4 },
              { -6497, 10, -4 },
              { -10583, 10, -4 },
              { -8791, 10, -4 },
              { -5788, 10, -4 },
              { -7277, 10, -4 },
              { -458, 10, -3 },
              { 6191, 10, -4 },
              { -1945, 10, -4 },
              { -2081, 10, -4 },
              { -351, 10, -3 },
              { 18582, 10, -4 },
              { 3208, 10, -4 },
              { -1673, 10, -4 },
              { -36, 10, -4 },
              { 222, 10, -4 },
              { -388, 10, -3 },
              { 689, 10, -3 },
              { 5434, 10, -4 },
              { -14887, 10, -4 },
              { -6982, 10, -4 },
              { -11475, 10, -4 },
              { -14234, 10, -4 },
              { 21313, 10, -4 },
              { 26768, 10, -4 },
              { 17377, 10, -4 },
              { 4338, 10, -4 },
              { 143, 10, -4 },
              { 9216, 10, -4 },
              { -8388, 10, -4 },
              { 678, 10, -4 },
              { -872, 10, -4 },
              { -4116, 10, -4 },
              { 10968, 10, -4 },
              { 8392, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030D17A800000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 391009, 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 { 20402, 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 {
                  "10595046 47 18341610473064545822",
                  "10730089 173 18272371962093978904",
                  "10906281 52 18041850640329476756",
                  "12107183 9 17907860596022325514",
                  "12236239 1 18408039602692074687",
                  "12467345 10 18413673504146156348",
                  "12596602 18 18187366549582184427",
                  "13177829 73 18412824664548566408",
                  "14251764 18 18261107483675619224",
                  "14251764 38 18265055919514099956",
                  "14341114 328 18335419062573861857",
                  "14739800 52 18270379694807231608",
                  "14849402 71 18187365459283522356",
                  "15183329 4 18272375243981509390",
                  "15196674 1 18412265051542303372",
                  "17844677 252 18411990182151427902",
                  "17959699 21 18413392051044955456",
                  "20300324 65 18343020034001842119",
                  "21033648 144 17967807293098357006",
                  "21503847 285 18334860498372763500",
                  "21857420 4 15617163759081958660",
                  "22079108 93 17822019713566339387",
                  "23536379 177 18272369755029460414",
                  "23557571 272 17775005704036892759",
                  "23559900 14 17774161171854469790",
                  "245318 6 17463143670916031860",
                  "3004659 81 17774726342844111718",
                  "3472631 163 18341333297498012477",
                  "34797466 226 17203055187296763660",
                  "351380 180 18409167731718813284",
                  "392239 28 17969242168910584641",
                  "4214541 1 18343302556644812916",
                  "469060 322 14996849943610066971",
                  "474 4 18041000682341822204",
                  "5104073 3 18333729152325960490",
                  "54446538 1 18411136913698913117",
                  "59755656 520 17749394753964040218",
                  "633830 44 18260266378259607862",
                  "7808743 9 18200595796357918249"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 41023, 10, -2 },
                  { 1324, 10, -2 },
                  { 233, 10, -2 },
                  { 113, 10, -2 },
                  { 209, 10, -2 },
                  { 94, 10, -2 },
                  { 37, 10, -2 },
                  { 481, 10, -2 },
                  { -88, 10, -2 },
                  { 16, 10, -2 },
                  { 1, 10, -1 },
                  { -1, 10, -2 },
                  { -45, 10, -2 },
                  { -171, 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 { 865469, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2333, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              12,
              420,
              449,
              284,
              408,
              59,
              286,
              404,
              39,
              111,
              53,
              353,
              131,
              394,
              384,
              25,
              81,
              13,
              307,
              54,
              310,
              27,
              375,
              61,
              149,
              418,
              213,
              345,
              91,
              9,
              21,
              378,
              433,
              440,
              29,
              6,
              360,
              328,
              268,
              306,
              443,
              465,
              207,
              108,
              136,
              274,
              312,
              320,
              322,
              351,
              170,
              189,
              441,
              309,
              197,
              145,
              382,
              134,
              288,
              270,
              166,
              259,
              298,
              446,
              26,
              80,
              155,
              332,
              432,
              265,
              204,
              214,
              314,
              138,
              426,
              459,
              64,
              458,
              70,
              94,
              93,
              280,
              415,
              452,
              173,
              104,
              147,
              42,
              434,
              144,
              107,
              330,
              48,
              5,
              97,
              137,
              69,
              151,
              339,
              260,
              33,
              202,
              192,
              225,
              261,
              379,
              55,
              211,
              287,
              349,
              74,
              101,
              112,
              364,
              152,
              215,
              83,
              49,
              95,
              31,
              37,
              187,
              366,
              431,
              1,
              16,
              228,
              148,
              333,
              435,
              183,
              368,
              409,
              15,
              124,
              139,
              319,
              122,
              218,
              36,
              135,
              43,
              315,
              444,
              208,
              102,
              445,
              106,
              383,
              113,
              329,
              141,
              271,
              317,
              256,
              28,
              437,
              281,
              153,
              390,
              337,
              171,
              194,
              442,
              117,
              4,
              129,
              344,
              282,
              169,
              161,
              179,
              242,
              47,
              172,
              14,
              413,
              206,
              421,
              276,
              263,
              7,
              160,
              121,
              359,
              45,
              22,
              84,
              212,
              428,
              380,
              62,
              245,
              157,
              181,
              63,
              184,
              279,
              278,
              198,
              236,
              335,
              396,
              447,
              87,
              336,
              296,
              233,
              177,
              290,
              264,
              30,
              65,
              41,
              367,
              78,
              92,
              57,
              244,
              23,
              132,
              249,
              405,
              196,
              300,
              50,
              461,
              253,
              289,
              229,
              88,
              237,
              273,
              357,
              46,
              321,
              24,
              392,
              66,
              186,
              412,
              424,
              313,
              292,
              146,
              76,
              385,
              190,
              272,
              68,
              100,
              389,
              376,
              239,
              248,
              305,
              262,
              195,
              255,
              221,
              455,
              371,
              334,
              448,
              423,
              355,
              223,
              232,
              38,
              18,
              188,
              200,
              159,
              162,
              133,
              167,
              125,
              165,
              20,
              231,
              275,
              51,
              427,
              130,
              331,
              414,
              79,
              365,
              205,
              209,
              308,
              230,
              217,
              377,
              387,
              174,
              407,
              285,
              140,
              35,
              267,
              381,
              210,
              297,
              358,
              193,
              178,
              11,
              464,
              158,
              247,
              363,
              454,
              400,
              220,
              77,
              342,
              226,
              439,
              227,
              44,
              224,
              99,
              32,
              356,
              142,
              438,
              116,
              294,
              323,
              326,
              372,
              430,
              128,
              203,
              327,
              401,
              373,
              436,
              325,
              126,
              303,
              105,
              283,
              348,
              154,
              304,
              222,
              234,
              163,
              216,
              429,
              402,
              453,
              291,
              71,
              98,
              199,
              347,
              86,
              176,
              417,
              120,
              2,
              123,
              362,
              302,
              240,
              72,
              257,
              75,
              422,
              114,
              316,
              40,
              8,
              164,
              60,
              318,
              110,
              311,
              350,
              156,
              354,
              96,
              90,
              219,
              301,
              109,
              56,
              19,
              250,
              52,
              299,
              89,
              388,
              338,
              246,
              393,
              252,
              201,
              295,
              10,
              457,
              410,
              386,
              182,
              67,
              462,
              346,
              235,
              369,
              293,
              419,
              411,
              251,
              269,
              254,
              115,
              266,
              73,
              398,
              238,
              416,
              103,
              370,
              180,
              241,
              425,
              324,
              191,
              399,
              58,
              34,
              406,
              168,
              85,
              82,
              185,
              175,
              451,
              397,
              143,
              118,
              277,
              361,
              17,
              150,
              119,
              374,
              391,
              352,
              463,
              343,
              456,
              403,
              243,
              460,
              340,
              127,
              341,
              450,
              395,
              258
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.08",
          "10 0.57",
          "11 -0.15",
          "12 -0.18",
          "13 0.23",
          "14 0.3",
          "15 -0.15",
          "16 -0.15",
          "17 0.18",
          "18 -0.15",
          "19 -0.11",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "29 0.15",
          "3 -0.66",
          "30 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 0.31",
          "5 -0.42",
          "6 -0.23",
          "7 0.48",
          "8 0.32",
          "9 -0.14"
        }
      },
      {
        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 { 5, 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 {
          "4",
          "1 2 acceptor",
          "5 1 9 12 16 19 rings",
          "5 4 5 6 11 13 rings",
          "6 11 13 15 18 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}