PC-Compounds ::= {
  {
    id {
      id cid 3644637
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        16,
        15,
        22,
        23,
        9,
        11,
        15,
        15,
        18,
        38,
        20,
        22,
        24,
        28,
        9,
        10,
        29,
        30,
        31,
        32,
        11,
        12,
        13,
        14,
        33,
        16,
        34,
        16,
        17,
        35,
        36,
        37,
        19,
        20,
        21,
        39,
        40,
        22,
        41,
        24,
        25,
        26,
        27,
        42,
        43,
        44,
        45,
        28,
        46,
        47
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { -54022, 10, -4 },
              { -11907, 10, -4 },
              { 4887, 10, -3 },
              { -28596, 10, -4 },
              { -6062, 10, -4 },
              { 28055, 10, -4 },
              { 622, 10, -2 },
              { -48647, 10, -4 },
              { -33342, 10, -4 },
              { -51607, 10, -4 },
              { -39929, 10, -4 },
              { -64143, 10, -4 },
              { -40625, 10, -4 },
              { -6491, 10, -3 },
              { -1519, 10, -3 },
              { -53228, 10, -4 },
              { -78455, 10, -4 },
              { 8093, 10, -4 },
              { 15741, 10, -4 },
              { 14606, 10, -4 },
              { 29609, 10, -4 },
              { 35225, 10, -4 },
              { 54103, 10, -4 },
              { 57075, 10, -4 },
              { 56368, 10, -4 },
              { 54737, 10, -4 },
              { 61632, 10, -4 },
              { 64349, 10, -4 },
              { -52891, 10, -4 },
              { -52413, 10, -4 },
              { -29663, 10, -4 },
              { -29192, 10, -4 },
              { -73072, 10, -4 },
              { -3174, 10, -3 },
              { -86451, 10, -4 },
              { -80026, 10, -4 },
              { -79617, 10, -4 },
              { -9756, 10, -4 },
              { 11063, 10, -4 },
              { 9731, 10, -4 },
              { 35771, 10, -4 },
              { 54124, 10, -4 },
              { 44023, 10, -4 },
              { 58787, 10, -4 },
              { 5968, 10, -3 },
              { 63547, 10, -4 },
              { 68463, 10, -4 }
            },
            y {
              { -36226, 10, -4 },
              { -6706, 10, -4 },
              { 11845, 10, -4 },
              { 9421, 10, -4 },
              { 15781, 10, -4 },
              { 1595, 10, -4 },
              { -20046, 10, -4 },
              { 23252, 10, -4 },
              { 23454, 10, -4 },
              { 8621, 10, -4 },
              { 969, 10, -4 },
              { 2688, 10, -4 },
              { -1289, 10, -3 },
              { -1123, 10, -3 },
              { 5156, 10, -4 },
              { -18959, 10, -4 },
              { -17558, 10, -4 },
              { 15117, 10, -4 },
              { 26686, 10, -4 },
              { 293, 10, -3 },
              { 25721, 10, -4 },
              { 13056, 10, -4 },
              { -928, 10, -4 },
              { -7539, 10, -4 },
              { -7138, 10, -4 },
              { -1094, 10, -4 },
              { -20008, 10, -4 },
              { -2597, 10, -3 },
              { 28215, 10, -4 },
              { 2803, 10, -3 },
              { 28565, 10, -4 },
              { 28506, 10, -4 },
              { 8859, 10, -4 },
              { -19085, 10, -4 },
              { -10071, 10, -4 },
              { -23666, 10, -4 },
              { -23784, 10, -4 },
              { 2523, 10, -3 },
              { 36491, 10, -4 },
              { -67, 10, -2 },
              { 34645, 10, -4 },
              { -2149, 10, -4 },
              { 183, 10, -4 },
              { -7255, 10, -4 },
              { 8661, 10, -4 },
              { -25207, 10, -4 },
              { -35998, 10, -4 }
            },
            z {
              { 76, 10, -4 },
              { -634, 10, -4 },
              { -2001, 10, -4 },
              { -166, 10, -4 },
              { -654, 10, -4 },
              { -1544, 10, -4 },
              { 9808, 10, -4 },
              { 422, 10, -4 },
              { 17, 10, -4 },
              { 36, 10, -3 },
              { 35, 10, -4 },
              { 602, 10, -4 },
              { -56, 10, -4 },
              { 51, 10, -3 },
              { -496, 10, -4 },
              { 183, 10, -4 },
              { 777, 10, -4 },
              { -996, 10, -4 },
              { -1126, 10, -4 },
              { -1211, 10, -4 },
              { -1467, 10, -4 },
              { -1663, 10, -4 },
              { -219, 10, -3 },
              { 9478, 10, -4 },
              { -14292, 10, -4 },
              { 22744, 10, -4 },
              { -14362, 10, -4 },
              { -2153, 10, -4 },
              { -836, 10, -3 },
              { 9519, 10, -4 },
              { -8954, 10, -4 },
              { 8814, 10, -4 },
              { 859, 10, -4 },
              { -308, 10, -4 },
              { 1007, 10, -4 },
              { -8173, 10, -4 },
              { 9709, 10, -4 },
              { -522, 10, -4 },
              { -967, 10, -4 },
              { -1136, 10, -4 },
              { -1573, 10, -4 },
              { -2367, 10, -3 },
              { 2457, 10, -3 },
              { 30844, 10, -4 },
              { 23238, 10, -4 },
              { -23679, 10, -4 },
              { -1664, 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 "00379CDD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 9738, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35608, 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 18410576197234870749",
                  "10316853 100 18411139122019498122",
                  "10319926 262 18343014484962443017",
                  "10554248 39 9078571243350641377",
                  "11524674 6 17132116857937007375",
                  "11719270 70 18059858354603847599",
                  "11963148 33 18263640672103582386",
                  "11991303 11 14707217646818674027",
                  "12166972 35 18334299776991118924",
                  "12422481 6 17632573838615155662",
                  "125118 31 10087644792667323358",
                  "13073987 5 18342175596055732048",
                  "13533116 47 18339361975964945728",
                  "1361 4 18266461082056602359",
                  "13685833 64 18413390925784609748",
                  "13782708 43 18334575754530347253",
                  "13911987 19 14056717959571686241",
                  "14211702 104 18337675316321666587",
                  "14216079 64 18410292532256452959",
                  "14347332 77 18260544507072017421",
                  "14420673 8 18339365166982819175",
                  "14556957 393 15140966101783783039",
                  "15001296 14 18115018744287879682",
                  "15183329 4 18260550013108866426",
                  "15352257 5 18411985745260404590",
                  "15419008 42 17912643505942096525",
                  "15419008 91 18267282314380315336",
                  "15510800 12 17702394957694699878",
                  "16993089 31 17095819797450386123",
                  "17492 89 18266461086873555797",
                  "19301676 85 18050279569267102767",
                  "1979834 28 17203614757569346254",
                  "20028762 73 18413388735399385262",
                  "20982279 24 17822871870129500371",
                  "21130935 74 18272089383363193650",
                  "21267235 1 18336552694318525609",
                  "21424621 283 11240003356147982989",
                  "21682296 61 18412270523377695351",
                  "21814621 53 17703503294825686576",
                  "23081809 10 17023185985593181252",
                  "23522609 53 17972349289639298380",
                  "23559900 14 18339355383754681329",
                  "23569914 152 12616634734588683026",
                  "23569943 247 17970344823858777354",
                  "2748736 6 9727355688595625058",
                  "3004659 81 18260553308034695140",
                  "3383291 50 18410290328685717947",
                  "397830 11 18130775798423600960",
                  "4073 2 17897731087617126584",
                  "4197921 191 18336834181288971621",
                  "42767 46 18113892754414090634",
                  "4340502 62 14907898258874308684",
                  "465052 167 18271810103795305364",
                  "5104073 3 18202283623446591825",
                  "559249 180 18410572860672093749",
                  "5718773 13 18411698816207750511",
                  "59682541 52 14634864224508575946",
                  "6081469 158 18186794799879006125",
                  "86090 222 17273999977300249630",
                  "9831232 110 18340491045984914806",
                  "9996256 80 18409449197894495237"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54643, 10, -2 },
                  { 2283, 10, -2 },
                  { 333, 10, -2 },
                  { 102, 10, -2 },
                  { 218, 10, -2 },
                  { 84, 10, -2 },
                  { 3, 10, -1 },
                  { 1638, 10, -2 },
                  { 82, 10, -2 },
                  { 144, 10, -2 },
                  { -23, 10, -2 },
                  { -237, 10, -2 },
                  { 32, 10, -2 },
                  { 38, 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 { 1190505, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2988, 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,
              193,
              62,
              165,
              281,
              86,
              256,
              117,
              164,
              217,
              181,
              152,
              98,
              228,
              226,
              314,
              290,
              26,
              264,
              144,
              148,
              17,
              142,
              190,
              131,
              119,
              253,
              219,
              245,
              311,
              313,
              149,
              297,
              312,
              66,
              319,
              141,
              123,
              143,
              225,
              275,
              230,
              169,
              251,
              223,
              110,
              130,
              114,
              294,
              267,
              85,
              97,
              109,
              185,
              177,
              166,
              16,
              150,
              259,
              243,
              81,
              306,
              145,
              93,
              308,
              197,
              277,
              189,
              34,
              30,
              289,
              180,
              3,
              206,
              84,
              173,
              274,
              263,
              8,
              229,
              27,
              293,
              280,
              68,
              205,
              276,
              208,
              53,
              89,
              192,
              271,
              160,
              309,
              188,
              74,
              195,
              73,
              279,
              247,
              115,
              249,
              113,
              258,
              168,
              116,
              298,
              6,
              236,
              296,
              220,
              90,
              269,
              221,
              288,
              283,
              196,
              9,
              133,
              179,
              235,
              287,
              129,
              233,
              95,
              24,
              237,
              155,
              22,
              232,
              94,
              103,
              106,
              77,
              239,
              2,
              156,
              199,
              154,
              210,
              248,
              320,
              82,
              71,
              231,
              18,
              268,
              282,
              78,
              139,
              278,
              91,
              118,
              252,
              292,
              207,
              203,
              51,
              61,
              305,
              204,
              187,
              224,
              76,
              72,
              176,
              265,
              40,
              52,
              96,
              202,
              60,
              11,
              178,
              184,
              50,
              295,
              260,
              316,
              23,
              286,
              182,
              158,
              10,
              161,
              83,
              254,
              59,
              201,
              162,
              240,
              21,
              80,
              69,
              128,
              213,
              92,
              266,
              163,
              107,
              137,
              315,
              28,
              307,
              41,
              242,
              262,
              234,
              104,
              317,
              48,
              134,
              175,
              75,
              105,
              108,
              227,
              209,
              56,
              42,
              194,
              46,
              64,
              212,
              55,
              65,
              99,
              222,
              29,
              302,
              191,
              132,
              127,
              261,
              321,
              7,
              272,
              121,
              300,
              186,
              171,
              14,
              126,
              88,
              32,
              257,
              70,
              58,
              241,
              285,
              15,
              291,
              183,
              136,
              79,
              37,
              304,
              170,
              270,
              38,
              122,
              54,
              151,
              39,
              146,
              153,
              214,
              301,
              19,
              120,
              273,
              47,
              284,
              250,
              174,
              303,
              112,
              318,
              124,
              20,
              218,
              255,
              111,
              102,
              322,
              135,
              101,
              125,
              215,
              244,
              159,
              87,
              238,
              36,
              4,
              57,
              211,
              63,
              45,
              25,
              35,
              157,
              310,
              200,
              100,
              49,
              299,
              138,
              147,
              140,
              43,
              167,
              13,
              246,
              12,
              31,
              172,
              5,
              216,
              198,
              44,
              67,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.18",
          "10 -0.14",
          "11 0.12",
          "12 -0.15",
          "13 -0.15",
          "14 -0.14",
          "15 0.69",
          "16 0.18",
          "17 0.14",
          "18 0.12",
          "19 -0.15",
          "2 -0.57",
          "20 0.16",
          "21 -0.15",
          "22 0.39",
          "23 0.08",
          "24 0.17",
          "25 -0.15",
          "26 0.14",
          "27 -0.15",
          "28 0.16",
          "3 -0.17",
          "33 0.15",
          "34 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.48",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.55",
          "6 -0.62",
          "7 -0.62",
          "8 0.14",
          "9 0.3"
        }
      },
      {
        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 { 56, 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 {
          "7",
          "1 2 acceptor",
          "1 5 donor",
          "1 7 acceptor",
          "5 4 8 9 10 11 rings",
          "6 10 11 12 13 14 16 rings",
          "6 6 18 19 20 21 22 rings",
          "6 7 23 24 25 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}