PC-Compounds ::= {
  {
    id {
      id cid 3287305
    },
    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 {
        s,
        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,
        c,
        c,
        h,
        h,
        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,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        31,
        31,
        31
      },
      aid2 {
        12,
        14,
        8,
        10,
        29,
        31,
        29,
        13,
        14,
        30,
        8,
        15,
        16,
        32,
        33,
        10,
        11,
        18,
        19,
        17,
        34,
        13,
        25,
        26,
        17,
        21,
        35,
        22,
        36,
        30,
        23,
        37,
        24,
        38,
        21,
        22,
        29,
        39,
        40,
        24,
        41,
        42,
        27,
        43,
        28,
        44,
        28,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 9,
        lbottom 34,
        right 17,
        rtop 14,
        rbottom 30,
        parity any,
        type planar
      }
    },
    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 {
              { 1166, 10, -3 },
              { -30272, 10, -4 },
              { 37295, 10, -4 },
              { 38638, 10, -4 },
              { 7953, 10, -4 },
              { -23669, 10, -4 },
              { -10324, 10, -4 },
              { -25294, 10, -4 },
              { -33671, 10, -4 },
              { -38564, 10, -4 },
              { -1923, 10, -3 },
              { 25556, 10, -4 },
              { 21577, 10, -4 },
              { 1817, 10, -4 },
              { -3786, 10, -4 },
              { -3124, 10, -4 },
              { -12097, 10, -4 },
              { -42242, 10, -4 },
              { -52302, 10, -4 },
              { 1742, 10, -3 },
              { 10131, 10, -4 },
              { 10793, 10, -4 },
              { -5598, 10, -3 },
              { -61011, 10, -4 },
              { 3901, 10, -3 },
              { 31431, 10, -4 },
              { 48561, 10, -4 },
              { 44843, 10, -4 },
              { 3193, 10, -3 },
              { -18605, 10, -4 },
              { 51554, 10, -4 },
              { -282, 10, -2 },
              { -29682, 10, -4 },
              { -14279, 10, -4 },
              { -9349, 10, -4 },
              { -8133, 10, -4 },
              { -38464, 10, -4 },
              { -56294, 10, -4 },
              { 15097, 10, -4 },
              { 16052, 10, -4 },
              { -62762, 10, -4 },
              { -71708, 10, -4 },
              { 41987, 10, -4 },
              { 28637, 10, -4 },
              { 59033, 10, -4 },
              { 52413, 10, -4 },
              { 54239, 10, -4 },
              { 55142, 10, -4 },
              { 56147, 10, -4 }
            },
            y {
              { 18704, 10, -4 },
              { -14195, 10, -4 },
              { -19111, 10, -4 },
              { -24234, 10, -4 },
              { 17349, 10, -4 },
              { 26184, 10, -4 },
              { -24572, 10, -4 },
              { -2539, 10, -3 },
              { 5278, 10, -4 },
              { -5664, 10, -4 },
              { 8023, 10, -4 },
              { 19998, 10, -4 },
              { 19043, 10, -4 },
              { 17034, 10, -4 },
              { -26975, 10, -4 },
              { -21433, 10, -4 },
              { 15449, 10, -4 },
              { 13872, 10, -4 },
              { -8063, 10, -4 },
              { -23083, 10, -4 },
              { -26227, 10, -4 },
              { -20685, 10, -4 },
              { 11473, 10, -4 },
              { 505, 10, -4 },
              { 21734, 10, -4 },
              { 19858, 10, -4 },
              { 22508, 10, -4 },
              { 21584, 10, -4 },
              { -22284, 10, -4 },
              { 21356, 10, -4 },
              { -1804, 10, -3 },
              { -34512, 10, -4 },
              { -25904, 10, -4 },
              { 3514, 10, -4 },
              { -29433, 10, -4 },
              { -19603, 10, -4 },
              { 22454, 10, -4 },
              { -16585, 10, -4 },
              { -28118, 10, -4 },
              { -18211, 10, -4 },
              { 18144, 10, -4 },
              { -1362, 10, -4 },
              { 22449, 10, -4 },
              { 1914, 10, -3 },
              { 23836, 10, -4 },
              { 22199, 10, -4 },
              { -14996, 10, -4 },
              { -10451, 10, -4 },
              { -27739, 10, -4 }
            },
            z {
              { -15123, 10, -4 },
              { -8335, 10, -4 },
              { -10891, 10, -4 },
              { 11511, 10, -4 },
              { 10365, 10, -4 },
              { -23812, 10, -4 },
              { -438, 10, -4 },
              { -1047, 10, -4 },
              { 5325, 10, -4 },
              { -1668, 10, -4 },
              { 5761, 10, -4 },
              { -4998, 10, -4 },
              { 8371, 10, -4 },
              { -1235, 10, -4 },
              { 11595, 10, -4 },
              { -1191, 10, -3 },
              { -3124, 10, -4 },
              { 12061, 10, -4 },
              { -1933, 10, -4 },
              { 696, 10, -4 },
              { 12165, 10, -4 },
              { -11342, 10, -4 },
              { 11795, 10, -4 },
              { 4797, 10, -4 },
              { -8625, 10, -4 },
              { 18447, 10, -4 },
              { 1542, 10, -4 },
              { 14909, 10, -4 },
              { 1289, 10, -4 },
              { -14551, 10, -4 },
              { -11599, 10, -4 },
              { -6381, 10, -4 },
              { 9004, 10, -4 },
              { 14351, 10, -4 },
              { 20597, 10, -4 },
              { -21376, 10, -4 },
              { 17559, 10, -4 },
              { -7367, 10, -4 },
              { 21645, 10, -4 },
              { -2052, 10, -3 },
              { 17036, 10, -4 },
              { 4589, 10, -4 },
              { -1904, 10, -3 },
              { 28921, 10, -4 },
              { -105, 10, -3 },
              { 2268, 10, -3 },
              { -21748, 10, -4 },
              { -4583, 10, -4 },
              { -9479, 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 "0032290900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 936792, 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 { 40671, 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 {
                  "10032420 55 17606128281479854634",
                  "1100329 8 18340211799542303306",
                  "11513181 2 17917432085271503422",
                  "11578080 2 16987701563305825906",
                  "12156800 1 16883333771438381218",
                  "12422481 6 18265310916148566280",
                  "12788726 201 17274556346894190217",
                  "13140716 1 18410016533331734027",
                  "13402501 40 18411425007573518430",
                  "13617811 41 18041286551392226989",
                  "14787075 74 18189629245417286654",
                  "14840074 17 17822571740970138165",
                  "14955137 171 17915465995456372070",
                  "15420108 30 18272647987406154807",
                  "17093844 170 18337110193758111692",
                  "17492 54 18044119911421009342",
                  "1813 80 17458346351301666685",
                  "20642791 35 18412547582790876850",
                  "20691752 17 18040996267268442087",
                  "20721686 56 18408888468186393858",
                  "20764821 26 18188751865192043324",
                  "20905425 154 18340771550024521254",
                  "21033648 29 17313376808705694039",
                  "22182313 1 18115291294480980173",
                  "23559900 14 18199194069335643284",
                  "3052486 1 18045231689111256060",
                  "338550 245 18335704974573666244",
                  "3411729 13 18341615931614473065",
                  "350125 39 18337958887273851773",
                  "3633792 109 18341323393931181461",
                  "3680242 22 18337393721270527258",
                  "4093350 32 17060347301369169582",
                  "4340502 62 18201166537318743369",
                  "508706 21 18260539013655352108",
                  "5104073 3 18341909480783295187",
                  "513532 50 17346601898165046336",
                  "5265222 85 17764595709141676048",
                  "57527585 103 17388542885029190123",
                  "5895379 119 16986895453229841115",
                  "59755656 215 18341334469839279316"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61424, 10, -2 },
                  { 1106, 10, -2 },
                  { 428, 10, -2 },
                  { 162, 10, -2 },
                  { 583, 10, -2 },
                  { 164, 10, -2 },
                  { -19, 10, -2 },
                  { -271, 10, -2 },
                  { 202, 10, -2 },
                  { -34, 10, -1 },
                  { -16, 10, -2 },
                  { -49, 10, -2 },
                  { -69, 10, -2 },
                  { 68, 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 { 1339309, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3353, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              50,
              148,
              54,
              177,
              118,
              115,
              155,
              166,
              179,
              34,
              55,
              159,
              122,
              8,
              157,
              153,
              37,
              193,
              52,
              150,
              79,
              141,
              162,
              128,
              192,
              43,
              64,
              161,
              133,
              30,
              183,
              174,
              40,
              154,
              67,
              138,
              103,
              185,
              105,
              182,
              35,
              156,
              175,
              33,
              116,
              47,
              132,
              28,
              101,
              96,
              99,
              26,
              16,
              190,
              104,
              68,
              149,
              171,
              71,
              188,
              151,
              102,
              2,
              70,
              125,
              63,
              110,
              62,
              12,
              172,
              42,
              107,
              158,
              81,
              169,
              184,
              86,
              7,
              152,
              4,
              130,
              127,
              69,
              109,
              180,
              143,
              45,
              10,
              176,
              189,
              74,
              147,
              97,
              11,
              76,
              168,
              78,
              167,
              112,
              29,
              84,
              15,
              98,
              27,
              93,
              114,
              51,
              49,
              131,
              142,
              19,
              126,
              31,
              140,
              44,
              136,
              39,
              163,
              94,
              72,
              90,
              48,
              77,
              88,
              6,
              191,
              111,
              170,
              92,
              164,
              137,
              83,
              53,
              113,
              145,
              38,
              17,
              139,
              3,
              13,
              95,
              181,
              187,
              129,
              100,
              56,
              5,
              117,
              108,
              24,
              73,
              21,
              91,
              58,
              85,
              20,
              23,
              178,
              59,
              18,
              121,
              120,
              135,
              61,
              9,
              46,
              165,
              106,
              89,
              32,
              14,
              186,
              66,
              82,
              80,
              75,
              119,
              160,
              22,
              173,
              25,
              36,
              60,
              65,
              123,
              87,
              146,
              41,
              144,
              124,
              134,
              57
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.08",
          "10 0.08",
          "11 -0.18",
          "12 0.04",
          "13 0.23",
          "14 0.33",
          "15 -0.15",
          "16 -0.15",
          "17 0.11",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.63",
          "3 -0.43",
          "30 0.49",
          "31 0.28",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.57",
          "6 -0.56",
          "7 -0.14",
          "8 0.42",
          "9 0.03"
        }
      },
      {
        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 { 7, 10, 0 }
      },
      {
        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 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 1 5 12 13 14 rings",
          "6 12 13 25 26 27 28 rings",
          "6 7 15 16 20 21 22 rings",
          "6 9 10 18 19 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}