PC-Compounds ::= {
  {
    id {
      id cid 45790840
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        13
      },
      aid2 {
        6,
        9,
        10,
        13,
        12,
        28,
        12,
        6,
        8,
        18,
        7,
        14,
        10,
        15,
        16,
        9,
        12,
        17,
        19,
        20,
        11,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 5,
        bottom 7,
        below 14,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 12,
        below 17,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 7,
        bottom 11,
        below 21,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 8091, 10, -4 },
              { -31237, 10, -4 },
              { 40266, 10, -4 },
              { 23795, 10, -4 },
              { 5095, 10, -4 },
              { -2813, 10, -4 },
              { -14917, 10, -4 },
              { 18706, 10, -4 },
              { 22948, 10, -4 },
              { -24817, 10, -4 },
              { -36625, 10, -4 },
              { 27503, 10, -4 },
              { -35993, 10, -4 },
              { -5746, 10, -4 },
              { -20224, 10, -4 },
              { -11613, 10, -4 },
              { 18857, 10, -4 },
              { 1189, 10, -4 },
              { 25813, 10, -4 },
              { 31235, 10, -4 },
              { -19635, 10, -4 },
              { -42406, 10, -4 },
              { -33048, 10, -4 },
              { -43415, 10, -4 },
              { -39613, 10, -4 },
              { -4404, 10, -3 },
              { -27402, 10, -4 },
              { 46214, 10, -4 }
            },
            y {
              { 2422, 10, -3 },
              { -3661, 10, -4 },
              { -8755, 10, -4 },
              { -18386, 10, -4 },
              { -1907, 10, -4 },
              { 9631, 10, -4 },
              { 11872, 10, -4 },
              { 247, 10, -4 },
              { 14381, 10, -4 },
              { 112, 10, -4 },
              { 3074, 10, -4 },
              { -10005, 10, -4 },
              { -20823, 10, -4 },
              { 8192, 10, -4 },
              { 20958, 10, -4 },
              { 13758, 10, -4 },
              { -1335, 10, -4 },
              { -10544, 10, -4 },
              { 15267, 10, -4 },
              { 17939, 10, -4 },
              { -8756, 10, -4 },
              { 11727, 10, -4 },
              { 5356, 10, -4 },
              { -5462, 10, -4 },
              { -25161, 10, -4 },
              { -21482, 10, -4 },
              { -26687, 10, -4 },
              { -15399, 10, -4 }
            },
            z {
              { -3944, 10, -4 },
              { -11602, 10, -4 },
              { -2636, 10, -4 },
              { 9835, 10, -4 },
              { 485, 10, -4 },
              { -4052, 10, -4 },
              { 4901, 10, -4 },
              { -4621, 10, -4 },
              { -904, 10, -4 },
              { 5097, 10, -4 },
              { 14315, 10, -4 },
              { 1753, 10, -4 },
              { -8629, 10, -4 },
              { -14499, 10, -4 },
              { 1719, 10, -4 },
              { 15218, 10, -4 },
              { -15488, 10, -4 },
              { -3261, 10, -4 },
              { 963, 10, -3 },
              { -7096, 10, -4 },
              { 8915, 10, -4 },
              { 10875, 10, -4 },
              { 24421, 10, -4 },
              { 15219, 10, -4 },
              { -17993, 10, -4 },
              { -1273, 10, -4 },
              { -5265, 10, -4 },
              { 1452, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.05.05"
                },
                value sval "02BAB67800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 190105, 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 { 40651, 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 {
                  "10857977 72 15625946477745050889",
                  "11137873 295 18187078447587032447",
                  "11769659 78 18341890813985117829",
                  "11806522 49 18339356465727211060",
                  "12251169 10 18130233661733827153",
                  "12553582 1 18335702689461245090",
                  "12932764 1 18410864269422986925",
                  "13296908 3 17603588538663772937",
                  "14251717 144 18335977687732417596",
                  "14252887 29 18270695155738646954",
                  "15375462 189 18335425638316420330",
                  "16945 1 18261678193564631020",
                  "18186145 218 15285358435704363101",
                  "19422 9 18201443622574717671",
                  "20361792 2 18335139765251104429",
                  "20645464 45 14045741513184238205",
                  "20645477 70 18408880750462043727",
                  "20671657 53 18408034113354605383",
                  "20711985 344 17460300075747319597",
                  "20871998 184 18124036719478428940",
                  "20871998 22 18196104248218492902",
                  "21634736 98 18268145542565856590",
                  "2255824 54 18336836410566752892",
                  "232386 152 17704072923553453181",
                  "23402539 116 18337387141760197078",
                  "23532345 88 18261953063097769301",
                  "23598291 2 18341905116337132933",
                  "3248919 1 17346602963053484189",
                  "449060 23 18271532992009573046",
                  "581208 293 18335416923996763456",
                  "6338986 31 18190724376067150770",
                  "9882013 296 12966550028504734741"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 25851, 10, -2 },
                  { 69, 10, -1 },
                  { 218, 10, -2 },
                  { 11, 10, -1 },
                  { 149, 10, -2 },
                  { 14, 10, -2 },
                  { -12, 10, -2 },
                  { -354, 10, -2 },
                  { -12, 10, -2 },
                  { -69, 10, -2 },
                  { 17, 10, -2 },
                  { 1, 10, 0 },
                  { -9, 10, -2 },
                  { -12, 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 { 477744, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1655, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.05.05"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              404,
              363,
              391,
              52,
              324,
              202,
              119,
              457,
              165,
              458,
              376,
              229,
              438,
              384,
              372,
              200,
              410,
              192,
              125,
              322,
              468,
              369,
              148,
              273,
              290,
              471,
              433,
              461,
              189,
              440,
              187,
              103,
              342,
              211,
              151,
              463,
              464,
              386,
              325,
              436,
              13,
              117,
              190,
              233,
              155,
              387,
              456,
              392,
              261,
              287,
              35,
              420,
              213,
              321,
              345,
              419,
              14,
              86,
              168,
              158,
              472,
              307,
              382,
              263,
              73,
              454,
              350,
              234,
              301,
              288,
              45,
              275,
              207,
              206,
              462,
              105,
              270,
              421,
              455,
              291,
              198,
              144,
              169,
              266,
              320,
              188,
              423,
              247,
              450,
              469,
              441,
              380,
              126,
              61,
              416,
              449,
              238,
              336,
              284,
              370,
              272,
              394,
              175,
              88,
              123,
              232,
              435,
              368,
              178,
              296,
              21,
              70,
              424,
              339,
              221,
              87,
              106,
              78,
              408,
              283,
              355,
              466,
              265,
              413,
              255,
              306,
              164,
              305,
              12,
              62,
              294,
              451,
              60,
              281,
              226,
              72,
              253,
              225,
              297,
              215,
              84,
              411,
              364,
              203,
              445,
              422,
              278,
              399,
              428,
              412,
              304,
              182,
              154,
              349,
              341,
              159,
              163,
              406,
              396,
              107,
              149,
              378,
              76,
              470,
              326,
              167,
              65,
              318,
              196,
              302,
              251,
              36,
              340,
              121,
              309,
              241,
              427,
              132,
              138,
              219,
              184,
              80,
              249,
              81,
              174,
              100,
              334,
              276,
              311,
              166,
              214,
              262,
              432,
              417,
              373,
              407,
              377,
              317,
              312,
              356,
              143,
              224,
              366,
              102,
              465,
              444,
              127,
              49,
              280,
              257,
              375,
              358,
              256,
              359,
              360,
              160,
              172,
              98,
              414,
              216,
              50,
              389,
              315,
              18,
              53,
              250,
              452,
              209,
              333,
              210,
              208,
              354,
              245,
              286,
              298,
              331,
              111,
              337,
              3,
              129,
              140,
              303,
              383,
              142,
              379,
              346,
              434,
              447,
              67,
              390,
              319,
              152,
              136,
              162,
              385,
              220,
              115,
              17,
              289,
              131,
              95,
              328,
              443,
              292,
              139,
              300,
              332,
              381,
              97,
              397,
              335,
              371,
              425,
              242,
              112,
              113,
              170,
              285,
              239,
              43,
              51,
              156,
              133,
              32,
              344,
              176,
              231,
              185,
              313,
              426,
              108,
              230,
              191,
              388,
              310,
              37,
              260,
              153,
              467,
              401,
              362,
              109,
              5,
              400,
              161,
              47,
              314,
              348,
              146,
              244,
              24,
              323,
              197,
              299,
              118,
              254,
              96,
              7,
              357,
              398,
              22,
              446,
              218,
              28,
              316,
              101,
              85,
              429,
              173,
              124,
              94,
              110,
              201,
              246,
              460,
              329,
              180,
              11,
              338,
              308,
              181,
              351,
              327,
              459,
              114,
              122,
              20,
              34,
              279,
              402,
              120,
              195,
              212,
              264,
              92,
              128,
              55,
              353,
              282,
              374,
              439,
              30,
              415,
              448,
              431,
              31,
              393,
              104,
              2,
              367,
              252,
              409,
              10,
              8,
              236,
              56,
              418,
              442,
              295,
              240,
              268,
              365,
              71,
              248,
              395,
              403,
              199,
              150,
              59,
              54,
              75,
              147,
              116,
              46,
              293,
              63,
              82,
              243,
              93,
              4,
              227,
              91,
              186,
              352,
              267,
              237,
              205,
              171,
              277,
              183,
              271,
              6,
              19,
              430,
              223,
              9,
              39,
              130,
              347,
              361,
              437,
              405,
              217,
              23,
              179,
              343,
              145,
              42,
              222,
              157,
              330,
              274,
              44,
              64,
              259,
              74,
              135,
              137,
              89,
              177,
              25,
              68,
              228,
              69,
              57,
              40,
              453,
              258,
              26,
              193,
              269,
              99,
              29,
              141,
              41,
              58,
              194,
              79,
              134,
              48,
              77,
              90,
              27,
              38,
              16,
              83,
              235,
              33,
              66,
              15,
              204
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.46",
          "10 0.23",
          "12 0.66",
          "13 0.23",
          "18 0.36",
          "2 -0.46",
          "28 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.9",
          "6 0.5",
          "8 0.33",
          "9 0.23"
        }
      },
      {
        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 { 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 {
          "8",
          "1 11 hydrophobe",
          "1 13 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 3 4 12 anion",
          "5 1 5 6 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}