PC-Compounds ::= {
  {
    id {
      id cid 5353272
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        12,
        52,
        23,
        55,
        23,
        5,
        6,
        24,
        25,
        7,
        26,
        27,
        8,
        28,
        29,
        10,
        30,
        31,
        11,
        32,
        11,
        12,
        33,
        34,
        36,
        37,
        38,
        35,
        15,
        39,
        14,
        16,
        40,
        41,
        17,
        42,
        43,
        20,
        44,
        23,
        45,
        46,
        19,
        47,
        19,
        21,
        48,
        49,
        50,
        22,
        51,
        22,
        53,
        54
      },
      order {
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 9,
        bottom 15,
        below 39,
        parity any,
        type tetrahedral
      },
      planar {
        left 8,
        ltop 6,
        lbottom 32,
        right 11,
        rtop 35,
        rbottom 9,
        parity opposite,
        type planar
      },
      planar {
        left 15,
        ltop 12,
        lbottom 44,
        right 20,
        rtop 51,
        rbottom 22,
        parity opposite,
        type planar
      },
      planar {
        left 17,
        ltop 14,
        lbottom 47,
        right 19,
        rtop 50,
        rbottom 18,
        parity opposite,
        type planar
      },
      planar {
        left 21,
        ltop 18,
        lbottom 53,
        right 22,
        rtop 54,
        rbottom 20,
        parity opposite,
        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,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 62219, 10, -4 },
              { -67714, 10, -4 },
              { -46334, 10, -4 },
              { 511, 10, -3 },
              { 402, 10, -3 },
              { 17183, 10, -4 },
              { -7948, 10, -4 },
              { 30238, 10, -4 },
              { 50445, 10, -4 },
              { -8956, 10, -4 },
              { 37163, 10, -4 },
              { 49558, 10, -4 },
              { -37772, 10, -4 },
              { -3503, 10, -3 },
              { 39121, 10, -4 },
              { -52165, 10, -4 },
              { -20795, 10, -4 },
              { -2388, 10, -4 },
              { -16604, 10, -4 },
              { 28541, 10, -4 },
              { 8295, 10, -4 },
              { 18645, 10, -4 },
              { -54832, 10, -4 },
              { -402, 10, -3 },
              { 5677, 10, -4 },
              { 13123, 10, -4 },
              { 3255, 10, -4 },
              { 16228, 10, -4 },
              { 17179, 10, -4 },
              { -17184, 10, -4 },
              { -722, 10, -3 },
              { 34125, 10, -4 },
              { 57966, 10, -4 },
              { 54057, 10, -4 },
              { 33272, 10, -4 },
              { -39, 10, -4 },
              { -1767, 10, -3 },
              { -1, 10, 0 },
              { 47496, 10, -4 },
              { -35678, 10, -4 },
              { -3089, 10, -3 },
              { -36814, 10, -4 },
              { -41955, 10, -4 },
              { 40548, 10, -4 },
              { -59051, 10, -4 },
              { -5428, 10, -3 },
              { -13418, 10, -4 },
              { -869, 10, -4 },
              { -1127, 10, -4 },
              { -24148, 10, -4 },
              { 2714, 10, -3 },
              { 64313, 10, -4 },
              { 7561, 10, -4 },
              { 19771, 10, -4 },
              { -69321, 10, -4 }
            },
            y {
              { -7304, 10, -4 },
              { 17756, 10, -4 },
              { 21901, 10, -4 },
              { 24112, 10, -4 },
              { 16919, 10, -4 },
              { 33524, 10, -4 },
              { 7408, 10, -4 },
              { 26447, 10, -4 },
              { 13683, 10, -4 },
              { 5, 10, -4 },
              { 2042, 10, -3 },
              { -128, 10, -3 },
              { -4352, 10, -4 },
              { -19104, 10, -4 },
              { -8042, 10, -4 },
              { -317, 10, -4 },
              { -22642, 10, -4 },
              { -35798, 10, -4 },
              { -32207, 10, -4 },
              { -15166, 10, -4 },
              { -28559, 10, -4 },
              { -21572, 10, -4 },
              { 14168, 10, -4 },
              { 29935, 10, -4 },
              { 16664, 10, -4 },
              { 11119, 10, -4 },
              { 2437, 10, -3 },
              { 41546, 10, -4 },
              { 38416, 10, -4 },
              { 13089, 10, -4 },
              { 104, 10, -4 },
              { 26362, 10, -4 },
              { 18374, 10, -4 },
              { 15168, 10, -4 },
              { 20531, 10, -4 },
              { -6098, 10, -4 },
              { -6616, 10, -4 },
              { 7031, 10, -4 },
              { -277, 10, -3 },
              { -2461, 10, -4 },
              { 2017, 10, -4 },
              { -21008, 10, -4 },
              { -2546, 10, -3 },
              { -7005, 10, -4 },
              { -6457, 10, -4 },
              { -1836, 10, -4 },
              { -16743, 10, -4 },
              { -34259, 10, -4 },
              { -46537, 10, -4 },
              { -38032, 10, -4 },
              { -16261, 10, -4 },
              { -5765, 10, -4 },
              { -29639, 10, -4 },
              { -20527, 10, -4 },
              { 27191, 10, -4 }
            },
            z {
              { 6066, 10, -4 },
              { 7165, 10, -4 },
              { 662, 10, -4 },
              { -703, 10, -4 },
              { -14197, 10, -4 },
              { 174, 10, -4 },
              { -15002, 10, -4 },
              { -2012, 10, -4 },
              { 5626, 10, -4 },
              { -28248, 10, -4 },
              { 7765, 10, -4 },
              { 8869, 10, -4 },
              { 5127, 10, -4 },
              { 8289, 10, -4 },
              { 387, 10, -4 },
              { 8168, 10, -4 },
              { 507, 10, -3 },
              { -6634, 10, -4 },
              { -3368, 10, -4 },
              { 4584, 10, -4 },
              { 1128, 10, -4 },
              { -3801, 10, -4 },
              { 4885, 10, -4 },
              { 1039, 10, -4 },
              { 7338, 10, -4 },
              { -1611, 10, -3 },
              { -22211, 10, -4 },
              { -7241, 10, -4 },
              { 9994, 10, -4 },
              { -13394, 10, -4 },
              { -6893, 10, -4 },
              { -12165, 10, -4 },
              { 12087, 10, -4 },
              { -4637, 10, -4 },
              { 17918, 10, -4 },
              { -29995, 10, -4 },
              { -28246, 10, -4 },
              { -36574, 10, -4 },
              { 19529, 10, -4 },
              { -5481, 10, -4 },
              { 10842, 10, -4 },
              { 18936, 10, -4 },
              { 2645, 10, -4 },
              { -10374, 10, -4 },
              { 2259, 10, -4 },
              { 18809, 10, -4 },
              { 10461, 10, -4 },
              { -17388, 10, -4 },
              { -4791, 10, -4 },
              { -8624, 10, -4 },
              { 15324, 10, -4 },
              { -3307, 10, -4 },
              { 11955, 10, -4 },
              { -14556, 10, -4 },
              { 5016, 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 "0051AF3800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 99506, 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 { 40654, 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 {
                  "10006869 2 18120646942362969459",
                  "10708813 3 18122632922597830970",
                  "10764073 3 18409167684046691453",
                  "12107183 9 18409449202042081681",
                  "12422481 6 17967813855512732599",
                  "12467345 10 18411421721813008009",
                  "12633257 1 18409162242523788078",
                  "12717326 135 15576666199770287573",
                  "13402501 40 18335702693623960323",
                  "13583140 156 17485647383537547889",
                  "14020679 6 17749115525355251203",
                  "14117953 113 18340489959057014310",
                  "14790565 3 17398677187103421548",
                  "20429552 37 18410014312469235661",
                  "21585483 110 18262227821130659725",
                  "3117164 225 18338797930594234884",
                  "338550 245 18262523709637911332",
                  "44575985 128 18055042572476212871",
                  "56638632 10 18341883087745602117",
                  "7064713 232 18268142231324997058"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 129, 10, -1 },
                  { 463, 10, -2 },
                  { 14, 10, -1 },
                  { 676, 10, -2 },
                  { 109, 10, -2 },
                  { -114, 10, -2 },
                  { -641, 10, -2 },
                  { 663, 10, -2 },
                  { 36, 10, -2 },
                  { -17, 10, -2 },
                  { 47, 10, -2 },
                  { -17, 10, -2 },
                  { -25, 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 { 860496, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 28, 10, 1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              76,
              16,
              102,
              68,
              38,
              99,
              44,
              63,
              57,
              113,
              40,
              28,
              67,
              58,
              56,
              22,
              85,
              47,
              100,
              54,
              139,
              6,
              108,
              42,
              134,
              10,
              89,
              107,
              15,
              98,
              129,
              17,
              77,
              91,
              72,
              136,
              37,
              115,
              137,
              1,
              59,
              128,
              3,
              117,
              109,
              116,
              141,
              111,
              46,
              55,
              97,
              73,
              84,
              53,
              71,
              61,
              25,
              18,
              86,
              35,
              78,
              29,
              24,
              19,
              131,
              105,
              80,
              110,
              33,
              132,
              36,
              140,
              26,
              75,
              106,
              119,
              43,
              32,
              20,
              88,
              5,
              51,
              48,
              49,
              83,
              9,
              50,
              126,
              60,
              34,
              69,
              23,
              41,
              103,
              125,
              66,
              7,
              133,
              82,
              74,
              122,
              45,
              39,
              114,
              90,
              121,
              135,
              94,
              112,
              93,
              96,
              30,
              21,
              52,
              64,
              127,
              101,
              87,
              79,
              11,
              130,
              8,
              118,
              27,
              81,
              120,
              95,
              70,
              92,
              62,
              124,
              13,
              104,
              31,
              12,
              65,
              138,
              123,
              4,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.68",
          "11 -0.29",
          "12 0.42",
          "14 0.14",
          "15 -0.29",
          "16 0.06",
          "17 -0.29",
          "18 0.28",
          "19 -0.29",
          "2 -0.65",
          "20 -0.15",
          "21 -0.29",
          "22 -0.15",
          "23 0.66",
          "3 -0.57",
          "32 0.15",
          "35 0.15",
          "44 0.15",
          "47 0.15",
          "50 0.15",
          "51 0.15",
          "52 0.4",
          "53 0.15",
          "54 0.15",
          "55 0.5",
          "6 0.14",
          "8 -0.29",
          "9 0.14"
        }
      },
      {
        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 { 14, 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 1 acceptor",
          "1 1 donor",
          "1 10 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 23 anion",
          "4 13 14 16 17 hydrophobe",
          "5 4 5 6 7 8 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}