PC-Compounds ::= {
  {
    id {
      id cid 64482355
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        9,
        18,
        12,
        16,
        14,
        16,
        6,
        7,
        23,
        9,
        17,
        9,
        10,
        20,
        8,
        21,
        22,
        11,
        13,
        24,
        25,
        26,
        12,
        27,
        14,
        15,
        28,
        15,
        29,
        30,
        31,
        18,
        19,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 9,
        bottom 10,
        below 20,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { -38497, 10, -4 },
              { 48182, 10, -4 },
              { 49957, 10, -4 },
              { -8376, 10, -4 },
              { -35157, 10, -4 },
              { -21444, 10, -4 },
              { -1048, 10, -4 },
              { 12402, 10, -4 },
              { -31417, 10, -4 },
              { -26272, 10, -4 },
              { 23838, 10, -4 },
              { 36042, 10, -4 },
              { 13438, 10, -4 },
              { 37056, 10, -4 },
              { 25921, 10, -4 },
              { 56952, 10, -4 },
              { -44301, 10, -4 },
              { -47364, 10, -4 },
              { -4991, 10, -3 },
              { -20509, 10, -4 },
              { -6608, 10, -4 },
              { 99, 10, -4 },
              { -293, 10, -3 },
              { -27301, 10, -4 },
              { -19325, 10, -4 },
              { -36076, 10, -4 },
              { 23232, 10, -4 },
              { 4504, 10, -4 },
              { 26762, 10, -4 },
              { 63956, 10, -4 },
              { 6265, 10, -3 },
              { -54156, 10, -4 },
              { -55505, 10, -4 },
              { -41905, 10, -4 },
              { -56683, 10, -4 }
            },
            y {
              { 5957, 10, -4 },
              { 10203, 10, -4 },
              { -12868, 10, -4 },
              { 10965, 10, -4 },
              { -3954, 10, -4 },
              { 16575, 10, -4 },
              { 7968, 10, -4 },
              { 2086, 10, -4 },
              { 5776, 10, -4 },
              { 24955, 10, -4 },
              { 9987, 10, -4 },
              { 4104, 10, -4 },
              { -11374, 10, -4 },
              { -9069, 10, -4 },
              { -17087, 10, -4 },
              { -612, 10, -4 },
              { -11916, 10, -4 },
              { -8132, 10, -4 },
              { -23565, 10, -4 },
              { 23714, 10, -4 },
              { 857, 10, -4 },
              { 17069, 10, -4 },
              { 17675, 10, -4 },
              { 18887, 10, -4 },
              { 33149, 10, -4 },
              { 29377, 10, -4 },
              { 20394, 10, -4 },
              { -17482, 10, -4 },
              { -27461, 10, -4 },
              { -2472, 10, -4 },
              { 2413, 10, -4 },
              { -12783, 10, -4 },
              { -30125, 10, -4 },
              { -29472, 10, -4 },
              { -20246, 10, -4 }
            },
            z {
              { 16282, 10, -4 },
              { 3116, 10, -4 },
              { -3616, 10, -4 },
              { -6083, 10, -4 },
              { -7358, 10, -4 },
              { -3046, 10, -4 },
              { 6224, 10, -4 },
              { 3529, 10, -4 },
              { 651, 10, -4 },
              { -14906, 10, -4 },
              { 4921, 10, -4 },
              { 2308, 10, -4 },
              { -401, 10, -4 },
              { -1537, 10, -4 },
              { -2983, 10, -4 },
              { -646, 10, -4 },
              { -742, 10, -4 },
              { 12161, 10, -4 },
              { -7876, 10, -4 },
              { 5261, 10, -4 },
              { 12465, 10, -4 },
              { 12261, 10, -4 },
              { -11511, 10, -4 },
              { -2398, 10, -3 },
              { -17074, 10, -4 },
              { -12796, 10, -4 },
              { 792, 10, -3 },
              { -1467, 10, -4 },
              { -6016, 10, -4 },
              { 7577, 10, -4 },
              { -9507, 10, -4 },
              { 19166, 10, -4 },
              { -1132, 10, -4 },
              { -12442, 10, -4 },
              { -15806, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03D7EC3300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 307295, 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 { 40751, 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 {
                  "10366900 7 18113336431230443456",
                  "10680689 15 18260269607684780137",
                  "11370993 144 18057897844246633057",
                  "11405975 8 18046060463138499672",
                  "11552529 35 17560513001945919087",
                  "12107183 9 17339582396505364923",
                  "12596602 18 16773518862219104323",
                  "12633257 1 15553610763495697727",
                  "128620 24 18113340790759437328",
                  "12916754 54 18413106186532800249",
                  "13103583 49 17274836782836701595",
                  "13167823 11 18131353011625658778",
                  "13544653 18 18408608080294967937",
                  "13675066 3 15123795075879246497",
                  "14251732 17 7997977876976304904",
                  "14787075 74 18409731802526745712",
                  "15196674 1 18342175553005221478",
                  "15420108 30 11682955822985654436",
                  "15880784 105 18202285839902404139",
                  "17093844 174 11311765164631046044",
                  "17349148 13 16950291693255105328",
                  "17844677 252 18411986840746272120",
                  "18785283 64 18127117792232286920",
                  "18927931 339 17822020782754830547",
                  "19141452 34 18412831274861801081",
                  "19489759 90 16443344269209202312",
                  "200 152 18131071528206531474",
                  "20261772 1 17917144000218473071",
                  "20681651 13 18268424647015571075",
                  "21150785 3 18262250971573883334",
                  "21315759 148 16630538352989572214",
                  "21618674 57 10879996848092174492",
                  "21673915 165 18343020025280532415",
                  "21709351 56 18113336375860293628",
                  "221490 88 18267306435174456422",
                  "22393880 68 18043810888292141662",
                  "22950370 63 18131357409798770536",
                  "23402539 116 17530965765294285629",
                  "23557571 272 18114462245301776277",
                  "23559900 14 18341037610606550377",
                  "2871803 45 18333722529423345707",
                  "3268164 11 17385439891205222525",
                  "4214541 1 18341050726977430977",
                  "4325135 7 18408889559524350780",
                  "474229 33 18410011057026722962",
                  "5104073 3 18341326678916090240",
                  "6913067 236 18041549321659164496",
                  "7495541 125 18273212015269526392"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37316, 10, -2 },
                  { 13, 10, 0 },
                  { 21, 10, -1 },
                  { 112, 10, -2 },
                  { 541, 10, -2 },
                  { 2, 10, -2 },
                  { -11, 10, -2 },
                  { 47, 10, -1 },
                  { -48, 10, -2 },
                  { -196, 10, -2 },
                  { 83, 10, -2 },
                  { -151, 10, -2 },
                  { -31, 10, -2 },
                  { 36, 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 { 788361, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2144, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              264,
              269,
              187,
              63,
              6,
              89,
              19,
              246,
              259,
              267,
              45,
              221,
              280,
              121,
              200,
              162,
              188,
              240,
              181,
              22,
              11,
              254,
              58,
              62,
              13,
              68,
              164,
              79,
              272,
              90,
              281,
              94,
              175,
              238,
              8,
              142,
              85,
              182,
              274,
              33,
              124,
              205,
              138,
              130,
              145,
              111,
              166,
              178,
              247,
              244,
              276,
              52,
              56,
              30,
              147,
              75,
              96,
              74,
              140,
              137,
              71,
              253,
              241,
              25,
              168,
              51,
              169,
              176,
              123,
              243,
              197,
              80,
              151,
              65,
              215,
              29,
              228,
              114,
              42,
              252,
              226,
              14,
              258,
              219,
              204,
              115,
              60,
              236,
              16,
              271,
              36,
              192,
              214,
              163,
              27,
              167,
              152,
              76,
              104,
              139,
              113,
              73,
              131,
              149,
              119,
              249,
              28,
              57,
              273,
              270,
              38,
              144,
              275,
              231,
              118,
              93,
              227,
              132,
              77,
              10,
              156,
              50,
              261,
              37,
              44,
              217,
              48,
              12,
              86,
              67,
              186,
              206,
              179,
              23,
              49,
              195,
              69,
              127,
              159,
              196,
              239,
              122,
              41,
              257,
              216,
              59,
              46,
              31,
              15,
              83,
              66,
              54,
              160,
              158,
              148,
              109,
              105,
              82,
              99,
              266,
              135,
              24,
              32,
              78,
              129,
              234,
              157,
              232,
              161,
              17,
              53,
              210,
              102,
              2,
              282,
              92,
              207,
              136,
              21,
              194,
              225,
              222,
              202,
              255,
              134,
              143,
              120,
              233,
              98,
              43,
              150,
              88,
              183,
              224,
              223,
              72,
              133,
              61,
              4,
              180,
              116,
              34,
              155,
              251,
              81,
              248,
              191,
              262,
              209,
              212,
              20,
              100,
              39,
              95,
              125,
              173,
              35,
              213,
              9,
              201,
              141,
              189,
              220,
              117,
              87,
              112,
              208,
              103,
              199,
              190,
              70,
              40,
              153,
              193,
              263,
              97,
              64,
              91,
              245,
              5,
              265,
              165,
              171,
              84,
              3,
              174,
              250,
              184,
              170,
              235,
              203,
              18,
              108,
              218,
              128,
              154,
              146,
              230,
              47,
              278,
              172,
              177,
              260,
              110,
              107,
              7,
              26,
              211,
              101,
              268,
              279,
              126,
              198,
              229,
              106,
              277,
              185,
              242,
              55,
              237,
              256
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.08",
          "11 -0.15",
          "12 0.08",
          "13 -0.15",
          "14 0.08",
          "15 -0.15",
          "16 0.56",
          "17 0.05",
          "18 -0.11",
          "19 0.18",
          "2 -0.36",
          "23 0.36",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "32 0.15",
          "4 -0.9",
          "5 -0.57",
          "6 0.45",
          "7 0.41",
          "8 -0.14",
          "9 0.2"
        }
      },
      {
        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 { 46, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "5 1 5 9 17 18 rings",
          "5 2 3 12 14 16 rings",
          "6 8 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}