PC-Compounds ::= {
  {
    id {
      id cid 10
    },
    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,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        32,
        32,
        32
      },
      aid2 {
        21,
        22,
        31,
        33,
        56,
        33,
        34,
        57,
        34,
        15,
        18,
        40,
        16,
        19,
        41,
        17,
        20,
        22,
        19,
        23,
        42,
        21,
        23,
        26,
        31,
        51,
        23,
        54,
        55,
        16,
        17,
        35,
        36,
        37,
        38,
        39,
        19,
        21,
        24,
        25,
        43,
        29,
        44,
        30,
        45,
        28,
        33,
        46,
        29,
        30,
        31,
        32,
        47,
        48,
        49,
        50,
        34,
        52,
        53
      },
      order {
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 8,
        top 16,
        bottom 17,
        below 35,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 13,
        top 28,
        bottom 33,
        below 46,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { -5676, 10, -4 },
              { -56851, 10, -4 },
              { 25234, 10, -4 },
              { 58661, 10, -4 },
              { 37543, 10, -4 },
              { 47272, 10, -4 },
              { 57591, 10, -4 },
              { -31783, 10, -4 },
              { -42046, 10, -4 },
              { -36477, 10, -4 },
              { -20453, 10, -4 },
              { -2282, 10, -4 },
              { 26967, 10, -4 },
              { -511, 10, -4 },
              { -44755, 10, -4 },
              { -51617, 10, -4 },
              { -42819, 10, -4 },
              { -24115, 10, -4 },
              { -28879, 10, -4 },
              { -2192, 10, -3 },
              { -9965, 10, -4 },
              { -4457, 10, -3 },
              { -7506, 10, -4 },
              { -1504, 10, -3 },
              { -16208, 10, -4 },
              { 41403, 10, -4 },
              { 5226, 10, -4 },
              { 47637, 10, -4 },
              { -114, 10, -3 },
              { -2307, 10, -4 },
              { 19718, 10, -4 },
              { 44027, 10, -4 },
              { 45315, 10, -4 },
              { 50325, 10, -4 },
              { -51045, 10, -4 },
              { -55852, 10, -4 },
              { -59889, 10, -4 },
              { -52739, 10, -4 },
              { -37714, 10, -4 },
              { -27519, 10, -4 },
              { -45462, 10, -4 },
              { -24244, 10, -4 },
              { -38955, 10, -4 },
              { -19491, 10, -4 },
              { -21694, 10, -4 },
              { 44889, 10, -4 },
              { 58565, 10, -4 },
              { 44704, 10, -4 },
              { 4317, 10, -4 },
              { 2476, 10, -4 },
              { 22078, 10, -4 },
              { 33165, 10, -4 },
              { 47336, 10, -4 },
              { -477, 10, -3 },
              { 9148, 10, -4 },
              { 6116, 10, -3 },
              { 51481, 10, -4 }
            },
            y {
              { 11273, 10, -4 },
              { -29381, 10, -4 },
              { -33586, 10, -4 },
              { -9187, 10, -4 },
              { -3316, 10, -4 },
              { 28641, 10, -4 },
              { 10038, 10, -4 },
              { 6922, 10, -4 },
              { 23582, 10, -4 },
              { -19429, 10, -4 },
              { 34731, 10, -4 },
              { 28547, 10, -4 },
              { -14073, 10, -4 },
              { 46036, 10, -4 },
              { 3125, 10, -4 },
              { 15442, 10, -4 },
              { -8085, 10, -4 },
              { 16993, 10, -4 },
              { 25215, 10, -4 },
              { -20644, 10, -4 },
              { 18641, 10, -4 },
              { -29408, 10, -4 },
              { 36064, 10, -4 },
              { -14951, 10, -4 },
              { -27387, 10, -4 },
              { -13733, 10, -4 },
              { -22907, 10, -4 },
              { -63, 10, -2 },
              { -16109, 10, -4 },
              { -28547, 10, -4 },
              { -24105, 10, -4 },
              { 856, 10, -3 },
              { -8067, 10, -4 },
              { 15405, 10, -4 },
              { -57, 10, -3 },
              { 2164, 10, -3 },
              { 12497, 10, -4 },
              { -11147, 10, -4 },
              { -4517, 10, -4 },
              { 1094, 10, -4 },
              { 30033, 10, -4 },
              { 40746, 10, -4 },
              { -38053, 10, -4 },
              { -9983, 10, -4 },
              { -31477, 10, -4 },
              { -24137, 10, -4 },
              { -7168, 10, -4 },
              { -1137, 10, -3 },
              { -1191, 10, -3 },
              { -33752, 10, -4 },
              { -6105, 10, -4 },
              { 9652, 10, -4 },
              { 13881, 10, -4 },
              { 51748, 10, -4 },
              { 47988, 10, -4 },
              { -5662, 10, -4 },
              { 33155, 10, -4 }
            },
            z {
              { -17704, 10, -4 },
              { -6072, 10, -4 },
              { -6032, 10, -4 },
              { 22745, 10, -4 },
              { 28628, 10, -4 },
              { -18444, 10, -4 },
              { -2633, 10, -3 },
              { -9522, 10, -4 },
              { 96, 10, -2 },
              { 197, 10, -4 },
              { 10808, 10, -4 },
              { -2947, 10, -4 },
              { 6373, 10, -4 },
              { 12684, 10, -4 },
              { -4018, 10, -4 },
              { 2233, 10, -4 },
              { 6186, 10, -4 },
              { -4053, 10, -4 },
              { 5565, 10, -4 },
              { 99, 10, -4 },
              { -8856, 10, -4 },
              { -5606, 10, -4 },
              { 6396, 10, -4 },
              { 10398, 10, -4 },
              { -10281, 10, -4 },
              { 6955, 10, -4 },
              { -74, 10, -4 },
              { -4922, 10, -4 },
              { 1031, 10, -3 },
              { -10369, 10, -4 },
              { -167, 10, -4 },
              { -6144, 10, -4 },
              { 20448, 10, -4 },
              { -18084, 10, -4 },
              { -12211, 10, -4 },
              { -5765, 10, -4 },
              { 8778, 10, -4 },
              { 977, 10, -3 },
              { 15143, 10, -4 },
              { -16645, 10, -4 },
              { 16644, 10, -4 },
              { 18035, 10, -4 },
              { -9407, 10, -4 },
              { 18911, 10, -4 },
              { -18684, 10, -4 },
              { 6794, 10, -4 },
              { -4344, 10, -4 },
              { -14211, 10, -4 },
              { 18711, 10, -4 },
              { -18628, 10, -4 },
              { 10326, 10, -4 },
              { -708, 10, -3 },
              { 2843, 10, -4 },
              { 199, 10, -2 },
              { 10285, 10, -4 },
              { 31551, 10, -4 },
              { -2607, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000000A00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1030444, 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 { 10181, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10670039 82 18410864269860681334",
                  "11513181 2 18271258131130115822",
                  "12788726 201 18336833086541458522",
                  "12978246 48 18192429676048187064",
                  "13383668 262 15505740320365531499",
                  "13642711 20 16844992538463182346",
                  "14117953 113 17901659367764366012",
                  "14363568 33 17977400652114413321",
                  "14840074 17 17968673643536082261",
                  "15001296 14 18334862740193296108",
                  "15297060 5 18129401340285298736",
                  "20764821 26 18268976722186047912",
                  "21623110 236 18261680285535217341",
                  "23559900 14 18197780999140917342",
                  "24941158 1 16128093481543382216",
                  "392239 28 18409727318475218537",
                  "45266715 3 17189806278551184749",
                  "469060 322 17386276597994909175",
                  "5895379 119 18338519617551853802",
                  "6287921 2 17836933304232653500",
                  "6608658 132 18340768264074080655",
                  "6700243 42 17771646790931430998"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62375, 10, -2 },
                  { 1251, 10, -2 },
                  { 526, 10, -2 },
                  { 186, 10, -2 },
                  { 921, 10, -2 },
                  { 287, 10, -2 },
                  { 29, 10, -2 },
                  { -46, 10, -2 },
                  { -84, 10, -2 },
                  { -317, 10, -2 },
                  { 0, 10, 0 },
                  { 356, 10, -2 },
                  { 5, 10, -1 },
                  { -308, 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 { 1327833, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3411, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              175,
              223,
              182,
              19,
              167,
              151,
              227,
              126,
              194,
              230,
              196,
              224,
              244,
              213,
              115,
              65,
              139,
              49,
              235,
              204,
              197,
              75,
              52,
              192,
              25,
              41,
              219,
              117,
              202,
              187,
              142,
              36,
              237,
              57,
              169,
              37,
              173,
              50,
              216,
              104,
              168,
              101,
              76,
              40,
              149,
              5,
              83,
              193,
              238,
              232,
              89,
              203,
              228,
              152,
              22,
              79,
              245,
              162,
              176,
              29,
              131,
              128,
              188,
              205,
              177,
              31,
              241,
              226,
              119,
              164,
              189,
              95,
              243,
              13,
              111,
              3,
              160,
              72,
              78,
              140,
              170,
              26,
              68,
              113,
              218,
              236,
              18,
              247,
              134,
              20,
              15,
              215,
              9,
              132,
              54,
              108,
              249,
              199,
              59,
              222,
              195,
              138,
              158,
              130,
              144,
              87,
              105,
              221,
              225,
              98,
              116,
              198,
              159,
              156,
              8,
              211,
              44,
              11,
              172,
              61,
              180,
              70,
              97,
              82,
              153,
              234,
              88,
              220,
              55,
              48,
              233,
              66,
              63,
              181,
              200,
              171,
              136,
              84,
              201,
              93,
              207,
              107,
              92,
              30,
              179,
              32,
              125,
              141,
              10,
              45,
              231,
              102,
              33,
              212,
              250,
              165,
              90,
              178,
              143,
              240,
              229,
              6,
              157,
              186,
              123,
              183,
              1,
              69,
              114,
              163,
              43,
              146,
              242,
              124,
              118,
              91,
              53,
              127,
              17,
              80,
              106,
              14,
              4,
              99,
              148,
              208,
              214,
              239,
              12,
              16,
              166,
              67,
              145,
              155,
              85,
              56,
              7,
              100,
              147,
              103,
              210,
              27,
              122,
              109,
              110,
              34,
              133,
              154,
              209,
              58,
              35,
              74,
              28,
              248,
              96,
              39,
              71,
              121,
              112,
              42,
              86,
              150,
              174,
              206,
              184,
              129,
              217,
              137,
              64,
              62,
              38,
              73,
              246,
              81,
              135,
              185,
              51,
              77,
              60,
              161,
              46,
              47,
              94,
              21,
              23,
              24,
              191,
              190,
              120
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 -0.57",
          "10 -0.48",
          "11 -0.55",
          "12 -0.66",
          "13 -0.73",
          "14 -0.85",
          "15 0.37",
          "16 0.37",
          "17 0.3",
          "18 0.11",
          "19 0.2",
          "2 -0.57",
          "20 0.12",
          "21 0.77",
          "22 0.57",
          "23 0.55",
          "24 -0.15",
          "25 -0.15",
          "26 0.36",
          "27 0.09",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.54",
          "32 0.06",
          "33 0.66",
          "34 0.66",
          "4 -0.65",
          "40 0.4",
          "41 0.4",
          "42 0.4",
          "43 0.06",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.37",
          "54 0.4",
          "55 0.4",
          "56 0.5",
          "57 0.5",
          "6 -0.65",
          "7 -0.57",
          "8 -0.87",
          "9 -0.87"
        }
      },
      {
        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 { 118, 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 {
          "20",
          "1 1 acceptor",
          "1 11 donor",
          "1 12 donor",
          "1 13 donor",
          "1 14 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "3 4 5 33 anion",
          "3 6 7 34 anion",
          "6 11 12 18 19 21 23 rings",
          "6 20 24 25 27 29 30 rings",
          "6 8 9 15 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 18
    }
  }
}