PC-Compounds ::= {
  {
    id {
      id cid 1244933
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        18,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        30,
        8,
        12,
        17,
        21,
        18,
        23,
        24,
        16,
        17,
        19,
        9,
        13,
        14,
        10,
        31,
        32,
        11,
        15,
        12,
        16,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        17,
        19,
        18,
        20,
        22,
        41,
        24,
        42,
        43,
        23,
        44,
        45,
        25,
        26,
        27,
        28,
        46,
        29,
        47,
        30,
        48,
        30,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 84108, 10, -4 },
              { -53162, 10, -4 },
              { 7594, 10, -4 },
              { -1507, 10, -3 },
              { 31417, 10, -4 },
              { -4583, 10, -4 },
              { -14628, 10, -4 },
              { -53581, 10, -4 },
              { -41422, 10, -4 },
              { -2854, 10, -3 },
              { -28816, 10, -4 },
              { -4181, 10, -3 },
              { -66444, 10, -4 },
              { -54397, 10, -4 },
              { -16251, 10, -4 },
              { -16636, 10, -4 },
              { -4708, 10, -4 },
              { -15618, 10, -4 },
              { -15354, 10, -4 },
              { -15073, 10, -4 },
              { 1894, 10, -3 },
              { -1412, 10, -3 },
              { -14155, 10, -4 },
              { 3167, 10, -3 },
              { 44782, 10, -4 },
              { 4484, 10, -3 },
              { 56334, 10, -4 },
              { 57103, 10, -4 },
              { 68598, 10, -4 },
              { 68982, 10, -4 },
              { -40954, 10, -4 },
              { -42677, 10, -4 },
              { -41707, 10, -4 },
              { -43384, 10, -4 },
              { -67539, 10, -4 },
              { -66574, 10, -4 },
              { -7526, 10, -3 },
              { -56064, 10, -4 },
              { -62579, 10, -4 },
              { -45263, 10, -4 },
              { -15331, 10, -4 },
              { 18676, 10, -4 },
              { 18963, 10, -4 },
              { -13488, 10, -4 },
              { -13623, 10, -4 },
              { 35867, 10, -4 },
              { 56253, 10, -4 },
              { 57256, 10, -4 },
              { 77775, 10, -4 }
            },
            y {
              { -13602, 10, -4 },
              { -3455, 10, -4 },
              { 14983, 10, -4 },
              { -31345, 10, -4 },
              { 26921, 10, -4 },
              { -4577, 10, -4 },
              { 42405, 10, -4 },
              { 94, 10, -2 },
              { 177, 10, -2 },
              { 9963, 10, -4 },
              { -4009, 10, -4 },
              { -11487, 10, -4 },
              { 16148, 10, -4 },
              { 8121, 10, -4 },
              { 16573, 10, -4 },
              { -10699, 10, -4 },
              { 8921, 10, -4 },
              { -25075, 10, -4 },
              { 30858, 10, -4 },
              { -34103, 10, -4 },
              { 642, 10, -3 },
              { -46855, 10, -4 },
              { -4464, 10, -3 },
              { 14655, 10, -4 },
              { 7592, 10, -4 },
              { -6152, 10, -4 },
              { 1508, 10, -3 },
              { -12761, 10, -4 },
              { 8472, 10, -4 },
              { -5451, 10, -4 },
              { 26887, 10, -4 },
              { 20568, 10, -4 },
              { -19662, 10, -4 },
              { -15861, 10, -4 },
              { 2626, 10, -3 },
              { 16762, 10, -4 },
              { 10287, 10, -4 },
              { 17864, 10, -4 },
              { 1421, 10, -4 },
              { 3906, 10, -4 },
              { -31868, 10, -4 },
              { 599, 10, -4 },
              { -3, 10, -4 },
              { -56459, 10, -4 },
              { -51109, 10, -4 },
              { -12231, 10, -4 },
              { 25919, 10, -4 },
              { -23614, 10, -4 },
              { 14298, 10, -4 }
            },
            z {
              { 2418, 10, -4 },
              { -3793, 10, -4 },
              { -1032, 10, -4 },
              { -11805, 10, -4 },
              { -1388, 10, -4 },
              { -466, 10, -4 },
              { -247, 10, -3 },
              { 2591, 10, -4 },
              { -1974, 10, -4 },
              { -1156, 10, -4 },
              { -883, 10, -4 },
              { -465, 10, -4 },
              { -2379, 10, -4 },
              { 17889, 10, -4 },
              { -13, 10, -2 },
              { -438, 10, -4 },
              { -915, 10, -4 },
              { 201, 10, -4 },
              { -1947, 10, -4 },
              { 10499, 10, -4 },
              { -615, 10, -4 },
              { 4434, 10, -4 },
              { -9141, 10, -4 },
              { -687, 10, -4 },
              { 1, 10, -2 },
              { 864, 10, -4 },
              { 18, 10, -4 },
              { 1584, 10, -4 },
              { 737, 10, -4 },
              { 1519, 10, -4 },
              { 3992, 10, -4 },
              { -12502, 10, -4 },
              { -7749, 10, -4 },
              { 9458, 10, -4 },
              { 1675, 10, -4 },
              { -13323, 10, -4 },
              { 467, 10, -4 },
              { 22608, 10, -4 },
              { 20766, 10, -4 },
              { 22205, 10, -4 },
              { 2107, 10, -3 },
              { 8671, 10, -4 },
              { -95, 10, -2 },
              { 9342, 10, -4 },
              { -17775, 10, -4 },
              { 92, 10, -3 },
              { -588, 10, -4 },
              { 2186, 10, -4 },
              { 679, 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 "0012FF0500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 815462, 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 { 55907, 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 {
                  "10050765 1 18194682794701590764",
                  "10483366 6 18127393748408306399",
                  "10906281 52 18130243613020129716",
                  "11135926 11 18337668608669420741",
                  "11524674 6 17632576054734157038",
                  "12643181 29 18409727374985474434",
                  "13911987 19 18263344950877866677",
                  "14028597 1 17702676441023370673",
                  "14394314 77 18410294692293037857",
                  "14790565 3 18410859841633639929",
                  "14844126 61 18265332991875051930",
                  "14866123 147 18338799030486106179",
                  "15042514 8 18336830908797919131",
                  "15131766 46 15504657224255540350",
                  "15183329 4 18409728439762486264",
                  "15361156 5 18042133205826512012",
                  "15849732 13 17822011999362152549",
                  "15927050 60 18411133632650653119",
                  "16628084 112 18263068942772427375",
                  "16719943 64 18410292505911954403",
                  "17492 89 18048315841124386682",
                  "18603816 31 17703495663038410998",
                  "19141452 34 18408885174410201156",
                  "19301679 30 17831869310010762250",
                  "19319366 153 17749105565642862674",
                  "19958102 18 18335412457198939380",
                  "21133410 171 17187786351533891458",
                  "21133410 52 15392023528310841060",
                  "21133665 82 18339081485005218390",
                  "21781051 124 18042430021978258147",
                  "21781055 127 18055945145655481876",
                  "22122407 14 16056323941934005152",
                  "23559900 14 18268422607007065888",
                  "23569917 315 18412267263957480311",
                  "249057 3 18408886231209591196",
                  "283562 15 18269837523937664897",
                  "3004659 81 18260546715513155160",
                  "335352 9 18410291410774194756",
                  "3383291 50 18411700967543605234",
                  "350125 39 18337670810858872353",
                  "3610482 184 17896053173371326294",
                  "4015057 19 17844795074375339121",
                  "4017518 198 18202003201211895382",
                  "4073 2 18264205993278890712",
                  "44062 13 18339644550854093730",
                  "4408954 64 16013289147291700363",
                  "5104073 3 18269270330824976856",
                  "513202 73 18044386152043824235",
                  "559249 180 18410854378055223342",
                  "58260988 521 18113913654283394267",
                  "59755656 520 18409442596656355719",
                  "6138700 20 18410572877598521509",
                  "6371380 46 18343577434662728272",
                  "6669772 16 18271528589673967503",
                  "70251023 43 17473540734393245963",
                  "7226269 152 18059860553959249993",
                  "999808 66 17894923927030566282"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58582, 10, -2 },
                  { 1785, 10, -2 },
                  { 488, 10, -2 },
                  { 84, 10, -2 },
                  { 3025, 10, -2 },
                  { 483, 10, -2 },
                  { -17, 10, -2 },
                  { -341, 10, -2 },
                  { -216, 10, -2 },
                  { -407, 10, -2 },
                  { 49, 10, -2 },
                  { -78, 10, -2 },
                  { 32, 10, -2 },
                  { -35, 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 { 1278243, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3204, 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,
              327,
              132,
              290,
              12,
              333,
              171,
              306,
              283,
              365,
              310,
              179,
              73,
              384,
              241,
              45,
              364,
              141,
              192,
              378,
              208,
              308,
              328,
              75,
              332,
              356,
              279,
              287,
              266,
              32,
              353,
              300,
              235,
              375,
              85,
              351,
              298,
              249,
              39,
              360,
              194,
              232,
              311,
              259,
              254,
              288,
              404,
              90,
              245,
              243,
              195,
              21,
              318,
              362,
              397,
              260,
              389,
              248,
              63,
              348,
              3,
              295,
              112,
              367,
              330,
              255,
              226,
              222,
              335,
              205,
              376,
              312,
              128,
              116,
              284,
              380,
              403,
              101,
              357,
              61,
              349,
              37,
              185,
              355,
              109,
              59,
              231,
              5,
              142,
              183,
              115,
              148,
              9,
              324,
              22,
              342,
              200,
              97,
              150,
              6,
              119,
              352,
              372,
              269,
              129,
              108,
              263,
              261,
              110,
              11,
              161,
              301,
              56,
              314,
              393,
              274,
              214,
              121,
              345,
              99,
              71,
              182,
              72,
              390,
              382,
              98,
              83,
              395,
              23,
              18,
              170,
              184,
              207,
              58,
              95,
              123,
              326,
              339,
              334,
              340,
              139,
              391,
              307,
              219,
              323,
              305,
              180,
              347,
              120,
              199,
              103,
              379,
              67,
              256,
              343,
              277,
              146,
              186,
              250,
              225,
              138,
              157,
              212,
              329,
              341,
              354,
              297,
              193,
              4,
              229,
              286,
              178,
              363,
              262,
              114,
              84,
              338,
              281,
              385,
              162,
              62,
              91,
              196,
              68,
              292,
              16,
              267,
              96,
              155,
              238,
              124,
              291,
              321,
              14,
              44,
              168,
              158,
              191,
              388,
              377,
              350,
              74,
              31,
              93,
              227,
              117,
              177,
              78,
              144,
              113,
              36,
              247,
              127,
              165,
              102,
              322,
              206,
              136,
              50,
              273,
              299,
              294,
              100,
              387,
              216,
              313,
              154,
              80,
              27,
              169,
              152,
              315,
              140,
              369,
              239,
              81,
              198,
              92,
              40,
              107,
              77,
              201,
              69,
              265,
              13,
              15,
              89,
              156,
              237,
              70,
              251,
              371,
              396,
              149,
              242,
              131,
              320,
              204,
              210,
              49,
              344,
              54,
              303,
              41,
              122,
              164,
              173,
              272,
              213,
              87,
              79,
              42,
              253,
              285,
              296,
              188,
              203,
              302,
              282,
              246,
              135,
              111,
              374,
              38,
              270,
              268,
              82,
              221,
              304,
              392,
              211,
              147,
              60,
              402,
              202,
              133,
              218,
              187,
              94,
              366,
              405,
              126,
              30,
              331,
              346,
              190,
              17,
              361,
              176,
              289,
              359,
              337,
              370,
              386,
              34,
              400,
              151,
              316,
              358,
              2,
              236,
              130,
              399,
              76,
              240,
              215,
              234,
              137,
              383,
              159,
              48,
              52,
              20,
              28,
              43,
              336,
              230,
              278,
              233,
              319,
              317,
              181,
              105,
              118,
              104,
              160,
              106,
              264,
              293,
              29,
              153,
              125,
              55,
              145,
              25,
              223,
              64,
              325,
              209,
              217,
              394,
              26,
              33,
              309,
              398,
              373,
              35,
              172,
              163,
              258,
              275,
              175,
              46,
              51,
              252,
              134,
              401,
              224,
              166,
              244,
              381,
              271,
              189,
              220,
              7,
              19,
              280,
              257,
              8,
              276,
              167,
              174,
              53,
              228,
              86,
              197,
              10,
              66,
              368,
              88,
              47,
              57,
              24,
              143,
              65
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.18",
          "10 -0.14",
          "11 -0.14",
          "12 0.42",
          "15 0.07",
          "16 0.36",
          "17 0.39",
          "18 0.09",
          "19 0.48",
          "2 -0.56",
          "20 -0.15",
          "21 0.34",
          "22 -0.15",
          "23 -0.01",
          "24 0.42",
          "25 0.09",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.18",
          "4 -0.28",
          "41 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "6 -0.62",
          "7 -0.56",
          "8 0.28",
          "9 0.14"
        }
      },
      {
        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 { 58, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 8 13 14 hydrophobe",
          "5 4 18 20 22 23 rings",
          "6 2 8 9 10 11 12 rings",
          "6 25 26 27 28 29 30 rings",
          "6 6 10 11 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 2
    }
  }
}