PC-Compounds ::= {
  {
    id {
      id cid 55933496
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        8,
        10,
        19,
        23,
        6,
        19,
        35,
        7,
        23,
        38,
        7,
        12,
        13,
        9,
        31,
        32,
        24,
        33,
        34,
        14,
        15,
        16,
        17,
        22,
        18,
        36,
        20,
        37,
        16,
        39,
        17,
        40,
        41,
        42,
        20,
        43,
        21,
        44,
        26,
        27,
        25,
        45,
        25,
        46,
        47,
        48,
        49,
        28,
        50,
        29,
        51,
        30,
        52,
        30,
        53,
        54
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 22,
        ltop 11,
        lbottom 45,
        right 25,
        rtop 49,
        rbottom 23,
        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
        },
        conformers {
          {
            x {
              { 68404, 10, -4 },
              { -59257, 10, -4 },
              { -197, 10, -3 },
              { -37267, 10, -4 },
              { -14904, 10, -4 },
              { -39036, 10, -4 },
              { -28129, 10, -4 },
              { 78917, 10, -4 },
              { 87123, 10, -4 },
              { 5695, 10, -3 },
              { 33469, 10, -4 },
              { -51966, 10, -4 },
              { -30153, 10, -4 },
              { 57446, 10, -4 },
              { 44714, 10, -4 },
              { 45706, 10, -4 },
              { 32974, 10, -4 },
              { -53989, 10, -4 },
              { -47121, 10, -4 },
              { -43084, 10, -4 },
              { -42084, 10, -4 },
              { 21226, 10, -4 },
              { -3168, 10, -4 },
              { 98454, 10, -4 },
              { 8747, 10, -4 },
              { -50149, 10, -4 },
              { -29282, 10, -4 },
              { -45413, 10, -4 },
              { -24545, 10, -4 },
              { -32612, 10, -4 },
              { 74979, 10, -4 },
              { 85236, 10, -4 },
              { 80611, 10, -4 },
              { 91155, 10, -4 },
              { -27703, 10, -4 },
              { -6095, 10, -3 },
              { -22307, 10, -4 },
              { -13952, 10, -4 },
              { 66786, 10, -4 },
              { 44279, 10, -4 },
              { 46291, 10, -4 },
              { 23716, 10, -4 },
              { -64051, 10, -4 },
              { -44675, 10, -4 },
              { 22571, 10, -4 },
              { 105281, 10, -4 },
              { 94609, 10, -4 },
              { 104204, 10, -4 },
              { 6924, 10, -4 },
              { -60133, 10, -4 },
              { -22791, 10, -4 },
              { -51688, 10, -4 },
              { -14611, 10, -4 },
              { -28931, 10, -4 }
            },
            y {
              { 992, 10, -3 },
              { 926, 10, -3 },
              { -36159, 10, -4 },
              { 992, 10, -4 },
              { -16574, 10, -4 },
              { -1287, 10, -3 },
              { -21538, 10, -4 },
              { 6584, 10, -4 },
              { 19077, 10, -4 },
              { 2617, 10, -4 },
              { -12342, 10, -4 },
              { -17998, 10, -4 },
              { -35334, 10, -4 },
              { -1067, 10, -3 },
              { 8425, 10, -4 },
              { -1815, 10, -3 },
              { 946, 10, -4 },
              { -31795, 10, -4 },
              { 10928, 10, -4 },
              { -40463, 10, -4 },
              { 24889, 10, -4 },
              { -20134, 10, -4 },
              { -23964, 10, -4 },
              { 16313, 10, -4 },
              { -14991, 10, -4 },
              { 3492, 10, -3 },
              { 27956, 10, -4 },
              { 48018, 10, -4 },
              { 41054, 10, -4 },
              { 51084, 10, -4 },
              { 291, 10, -3 },
              { -1131, 10, -4 },
              { 26931, 10, -4 },
              { 2303, 10, -3 },
              { 4066, 10, -4 },
              { -1204, 10, -3 },
              { -4274, 10, -3 },
              { -6484, 10, -4 },
              { -15651, 10, -4 },
              { 1876, 10, -3 },
              { -28506, 10, -4 },
              { 583, 10, -3 },
              { -35804, 10, -4 },
              { -51204, 10, -4 },
              { -30928, 10, -4 },
              { 8741, 10, -4 },
              { 12758, 10, -4 },
              { 25447, 10, -4 },
              { -4304, 10, -4 },
              { 32735, 10, -4 },
              { 20579, 10, -4 },
              { 55829, 10, -4 },
              { 43467, 10, -4 },
              { 61286, 10, -4 }
            },
            z {
              { 6273, 10, -4 },
              { -2065, 10, -4 },
              { 768, 10, -4 },
              { -1254, 10, -4 },
              { 102, 10, -4 },
              { -1631, 10, -4 },
              { -954, 10, -4 },
              { -2779, 10, -4 },
              { -5603, 10, -4 },
              { 542, 10, -3 },
              { 3657, 10, -4 },
              { -2668, 10, -4 },
              { -1315, 10, -4 },
              { 1204, 10, -4 },
              { 8756, 10, -4 },
              { 323, 10, -4 },
              { 7873, 10, -4 },
              { -303, 10, -3 },
              { -1483, 10, -4 },
              { -2353, 10, -4 },
              { -661, 10, -4 },
              { 2721, 10, -4 },
              { 857, 10, -4 },
              { -1532, 10, -3 },
              { 1877, 10, -4 },
              { 4715, 10, -4 },
              { -5273, 10, -4 },
              { 548, 10, -3 },
              { -4507, 10, -4 },
              { 869, 10, -4 },
              { -12345, 10, -4 },
              { 1773, 10, -4 },
              { -9624, 10, -4 },
              { 3798, 10, -4 },
              { -94, 10, -4 },
              { -331, 10, -3 },
              { -848, 10, -4 },
              { 292, 10, -4 },
              { -1221, 10, -4 },
              { 12085, 10, -4 },
              { -294, 10, -3 },
              { 10768, 10, -4 },
              { -3853, 10, -4 },
              { -264, 10, -3 },
              { 2614, 10, -4 },
              { -11334, 10, -4 },
              { -24933, 10, -4 },
              { -17136, 10, -4 },
              { 1676, 10, -4 },
              { 841, 10, -3 },
              { -9894, 10, -4 },
              { 9672, 10, -4 },
              { -8177, 10, -4 },
              { 1447, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "03557A3800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1008262, 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 { 45674, 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 {
                  "10050765 1 18338796711636250426",
                  "100830 39 18410852153330450122",
                  "10411042 1 18050564342757220647",
                  "10454371 7 18412267237981415300",
                  "10670039 82 18410569621739069506",
                  "10951579 204 18338532880527169244",
                  "10985338 8 18270952446045398530",
                  "11059845 2 17832952019989649698",
                  "11408170 253 18339654438017119368",
                  "11477941 20 18199738314590193143",
                  "11828042 53 18341056204127240232",
                  "12107183 9 17903061244858217538",
                  "13347071 3 18341049717913538316",
                  "13383665 225 18188506735352042572",
                  "13974486 27 18053949725741932440",
                  "14150022 121 18336261327509919212",
                  "14251764 75 17838619960019296393",
                  "14347329 18 18341038615053372082",
                  "14512766 119 18335138657275987356",
                  "14790565 3 17835519324348762331",
                  "15289351 153 18410000045648324818",
                  "15320467 1 18339357453422593777",
                  "15328684 2 17968918848384286904",
                  "15400415 2 17979631230327046504",
                  "15419008 145 18263625365218999976",
                  "15419008 42 17773598200774618830",
                  "15419008 47 18130221691633665147",
                  "155225 5 18339638941168038369",
                  "15604295 49 18198899409495324992",
                  "16728433 281 18342187644203862448",
                  "20771845 165 18272662224732884495",
                  "21133410 127 18044657494955410764",
                  "21859007 373 18201142357016481042",
                  "3418910 222 18115601485487355380",
                  "4073 2 18113901598084413162",
                  "4197921 191 18261103054736396162",
                  "437795 83 18412256251011629676",
                  "44249763 50 17702922825785384946",
                  "57591035 28 18116970335775131805",
                  "5776283 40 18412823590401158768",
                  "6201320 215 18342167870041887696",
                  "636775 72 18339077207513249256",
                  "6475588 51 18335698403802016732",
                  "6673363 416 18194126437501525838",
                  "6700243 42 17841464653945047935",
                  "7808743 9 18339072667294649267"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58982, 10, -2 },
                  { 2354, 10, -2 },
                  { 689, 10, -2 },
                  { 82, 10, -2 },
                  { 6122, 10, -2 },
                  { 548, 10, -2 },
                  { -7, 10, -2 },
                  { 1353, 10, -2 },
                  { -506, 10, -2 },
                  { -1585, 10, -2 },
                  { -15, 10, -2 },
                  { 105, 10, -2 },
                  { 29, 10, -2 },
                  { -196, 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 { 1260021, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3242, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.01.18"
            },
            value ivec {
              1,
              27,
              11,
              2,
              22,
              18,
              26,
              19,
              20,
              24,
              6,
              15,
              23,
              17,
              3,
              14,
              8,
              12,
              16,
              7,
              21,
              13,
              9,
              4,
              10,
              5,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.36",
          "10 0.08",
          "11 0.03",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.54",
          "2 -0.57",
          "20 -0.15",
          "21 0.09",
          "22 -0.18",
          "23 0.62",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.55",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.55",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.12",
          "7 0.12",
          "8 0.28"
        }
      },
      {
        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 { 1, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "6 10 11 14 15 16 17 rings",
          "6 21 26 27 28 29 30 rings",
          "6 6 7 12 13 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}