PC-Compounds ::= {
  {
    id {
      id cid 46523178
    },
    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,
        50
      },
      element {
        s,
        s,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        27,
        28,
        28
      },
      aid2 {
        3,
        4,
        8,
        16,
        16,
        20,
        15,
        24,
        28,
        26,
        28,
        12,
        14,
        15,
        17,
        38,
        11,
        12,
        15,
        29,
        13,
        30,
        31,
        32,
        33,
        14,
        34,
        35,
        36,
        37,
        18,
        19,
        39,
        40,
        21,
        41,
        22,
        23,
        21,
        25,
        42,
        24,
        43,
        27,
        44,
        26,
        45,
        46,
        47,
        27,
        48,
        49,
        50
      },
      order {
        double,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 12,
        bottom 15,
        below 29,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { -16084, 10, -4 },
              { 1334, 10, -4 },
              { -2666, 10, -3 },
              { -3822, 10, -4 },
              { -14306, 10, -4 },
              { 37896, 10, -4 },
              { 4297, 10, -3 },
              { -22622, 10, -4 },
              { -4513, 10, -4 },
              { -27324, 10, -4 },
              { -38556, 10, -4 },
              { -24564, 10, -4 },
              { -36691, 10, -4 },
              { -34436, 10, -4 },
              { -14858, 10, -4 },
              { -11814, 10, -4 },
              { 8611, 10, -4 },
              { -1691, 10, -3 },
              { 17791, 10, -4 },
              { 24, 10, -3 },
              { -9925, 10, -4 },
              { 23289, 10, -4 },
              { 20754, 10, -4 },
              { 3165, 10, -3 },
              { 9706, 10, -4 },
              { 34548, 10, -4 },
              { 29249, 10, -4 },
              { 45047, 10, -4 },
              { -30323, 10, -4 },
              { -48074, 10, -4 },
              { -39512, 10, -4 },
              { -33166, 10, -4 },
              { -15864, 10, -4 },
              { -2825, 10, -3 },
              { -45591, 10, -4 },
              { -32957, 10, -4 },
              { -43285, 10, -4 },
              { -6155, 10, -4 },
              { 7615, 10, -4 },
              { 12737, 10, -4 },
              { -25249, 10, -4 },
              { -12281, 10, -4 },
              { 21088, 10, -4 },
              { 16433, 10, -4 },
              { 7846, 10, -4 },
              { 20051, 10, -4 },
              { 8722, 10, -4 },
              { 31545, 10, -4 },
              { 55761, 10, -4 },
              { 41763, 10, -4 }
            },
            y {
              { 11896, 10, -4 },
              { 20161, 10, -4 },
              { 17209, 10, -4 },
              { 6875, 10, -4 },
              { -25885, 10, -4 },
              { -1209, 10, -4 },
              { 9418, 10, -4 },
              { -8, 10, -3 },
              { -31445, 10, -4 },
              { -24087, 10, -4 },
              { -19946, 10, -4 },
              { -13534, 10, -4 },
              { -5746, 10, -4 },
              { 4185, 10, -4 },
              { -27233, 10, -4 },
              { 24242, 10, -4 },
              { -34875, 10, -4 },
              { 36712, 10, -4 },
              { -22997, 10, -4 },
              { 35096, 10, -4 },
              { 42999, 10, -4 },
              { -18189, 10, -4 },
              { -16798, 10, -4 },
              { -7239, 10, -4 },
              { 38024, 10, -4 },
              { -1171, 10, -4 },
              { -5719, 10, -4 },
              { 9337, 10, -4 },
              { -33417, 10, -4 },
              { -20371, 10, -4 },
              { -26957, 10, -4 },
              { -1297, 10, -3 },
              { -16021, 10, -4 },
              { -532, 10, -3 },
              { -2827, 10, -4 },
              { 14043, 10, -4 },
              { 4694, 10, -4 },
              { -3282, 10, -3 },
              { -39301, 10, -4 },
              { -42637, 10, -4 },
              { 41136, 10, -4 },
              { 52828, 10, -4 },
              { -22855, 10, -4 },
              { -20547, 10, -4 },
              { 47934, 10, -4 },
              { 37856, 10, -4 },
              { 30693, 10, -4 },
              { -9, 10, -2 },
              { 8144, 10, -4 },
              { 18968, 10, -4 }
            },
            z {
              { -16723, 10, -4 },
              { 5329, 10, -4 },
              { -25042, 10, -4 },
              { -22537, 10, -4 },
              { 18102, 10, -4 },
              { -18616, 10, -4 },
              { 241, 10, -3 },
              { -6352, 10, -4 },
              { -2273, 10, -4 },
              { -1858, 10, -4 },
              { 7672, 10, -4 },
              { -12566, 10, -4 },
              { 12995, 10, -4 },
              { 167, 10, -3 },
              { 5906, 10, -4 },
              { -4854, 10, -4 },
              { 2711, 10, -4 },
              { -197, 10, -3 },
              { 3002, 10, -4 },
              { 13633, 10, -4 },
              { 8739, 10, -4 },
              { -8905, 10, -4 },
              { 15269, 10, -4 },
              { -8136, 10, -4 },
              { 24613, 10, -4 },
              { 3871, 10, -4 },
              { 1577, 10, -3 },
              { -11861, 10, -4 },
              { -6818, 10, -4 },
              { 2214, 10, -4 },
              { 1605, 10, -3 },
              { -19363, 10, -4 },
              { -18698, 10, -4 },
              { 19966, 10, -4 },
              { 1869, 10, -3 },
              { 6122, 10, -4 },
              { -4784, 10, -4 },
              { -12195, 10, -4 },
              { 1269, 10, -3 },
              { -3835, 10, -4 },
              { -7263, 10, -4 },
              { 12618, 10, -4 },
              { -18447, 10, -4 },
              { 24515, 10, -4 },
              { 28888, 10, -4 },
              { 2102, 10, -3 },
              { 3269, 10, -3 },
              { 25204, 10, -4 },
              { -13843, 10, -4 },
              { -15935, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C5E32A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 483802, 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 { 50922, 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 {
                  "10498660 4 18409730659817888751",
                  "10675989 125 17617907285161477612",
                  "11513181 2 17050216675903507774",
                  "12156800 1 16612593159240332832",
                  "12553582 1 18412539942133461809",
                  "12788726 201 18340489962967327496",
                  "128993 33 17979080387980319054",
                  "13122387 1 18410851019132062417",
                  "13402501 40 18195239155795235648",
                  "14081887 123 18409445886500986414",
                  "14114207 22 16171649654538623714",
                  "14955137 171 18049758331365413347",
                  "151778 21 17329448150534901512",
                  "20715895 44 17389356261698034287",
                  "20764821 26 18194653021265459353",
                  "21141583 151 18341337794328329210",
                  "22749437 52 17902495004937831886",
                  "23558518 356 17835795296855188247",
                  "3493558 16 17908390612905442034",
                  "35225 105 17911255930883981737",
                  "3797600 57 18334860537006318596",
                  "392239 28 18339072822008670752",
                  "469060 322 17241351138389355097",
                  "5312544 6 17689716359817506069",
                  "539174 4 16609962852448909812"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54462, 10, -2 },
                  { 679, 10, -2 },
                  { 556, 10, -2 },
                  { 204, 10, -2 },
                  { 406, 10, -2 },
                  { 356, 10, -2 },
                  { -32, 10, -2 },
                  { -165, 10, -2 },
                  { -107, 10, -2 },
                  { -23, 10, -1 },
                  { 258, 10, -2 },
                  { 1, 10, -2 },
                  { 94, 10, -2 },
                  { 77, 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 { 1145119, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3101, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              60,
              46,
              232,
              187,
              257,
              273,
              226,
              212,
              239,
              21,
              190,
              98,
              285,
              294,
              213,
              65,
              62,
              73,
              278,
              79,
              51,
              282,
              121,
              240,
              177,
              96,
              88,
              215,
              263,
              127,
              103,
              91,
              29,
              97,
              93,
              155,
              280,
              183,
              76,
              162,
              86,
              255,
              16,
              272,
              180,
              198,
              185,
              138,
              250,
              230,
              254,
              68,
              296,
              14,
              131,
              94,
              41,
              87,
              25,
              258,
              108,
              9,
              132,
              156,
              47,
              160,
              191,
              31,
              17,
              276,
              146,
              152,
              8,
              154,
              158,
              193,
              167,
              85,
              102,
              153,
              168,
              53,
              298,
              159,
              125,
              284,
              236,
              233,
              161,
              235,
              216,
              164,
              270,
              134,
              128,
              19,
              206,
              34,
              58,
              262,
              201,
              107,
              145,
              37,
              275,
              111,
              165,
              292,
              30,
              283,
              203,
              105,
              244,
              101,
              196,
              112,
              220,
              261,
              227,
              142,
              118,
              264,
              11,
              149,
              290,
              224,
              245,
              15,
              143,
              33,
              42,
              200,
              109,
              192,
              44,
              104,
              74,
              188,
              90,
              210,
              189,
              237,
              286,
              184,
              178,
              238,
              289,
              99,
              139,
              140,
              202,
              287,
              35,
              18,
              186,
              28,
              175,
              144,
              89,
              222,
              242,
              225,
              150,
              205,
              133,
              288,
              271,
              113,
              72,
              55,
              114,
              137,
              95,
              269,
              40,
              211,
              209,
              214,
              251,
              78,
              129,
              2,
              253,
              170,
              141,
              243,
              4,
              77,
              64,
              207,
              59,
              50,
              274,
              147,
              24,
              234,
              106,
              100,
              20,
              43,
              172,
              123,
              122,
              116,
              54,
              32,
              70,
              61,
              229,
              265,
              110,
              266,
              157,
              57,
              246,
              92,
              194,
              75,
              10,
              241,
              45,
              23,
              176,
              279,
              267,
              67,
              48,
              130,
              260,
              181,
              136,
              248,
              56,
              135,
              49,
              13,
              36,
              249,
              199,
              218,
              223,
              38,
              115,
              173,
              277,
              22,
              293,
              39,
              84,
              66,
              126,
              148,
              6,
              163,
              297,
              52,
              80,
              228,
              119,
              174,
              195,
              247,
              82,
              281,
              208,
              81,
              182,
              83,
              171,
              197,
              120,
              259,
              221,
              256,
              69,
              268,
              217,
              27,
              124,
              151,
              295,
              26,
              63,
              179,
              291,
              3,
              204,
              7,
              12,
              169,
              71,
              219,
              117,
              5,
              231,
              252,
              166
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 1.5",
          "10 0.06",
          "12 0.36",
          "14 0.36",
          "15 0.57",
          "16 -0.02",
          "17 0.44",
          "18 -0.15",
          "19 -0.14",
          "2 -0.08",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 0.18",
          "26 0.08",
          "27 -0.15",
          "28 0.56",
          "3 -0.65",
          "38 0.37",
          "4 -0.65",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "48 0.15",
          "5 -0.57",
          "6 -0.36",
          "7 -0.36",
          "8 -0.85",
          "9 -0.73"
        }
      },
      {
        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 { 78, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 2 16 18 20 21 rings",
          "5 6 7 24 26 28 rings",
          "6 19 22 23 24 26 27 rings",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 2
    }
  }
}