PC-Compounds ::= {
  {
    id {
      id cid 55525784
    },
    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,
        58
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        12,
        14,
        10,
        19,
        11,
        20,
        23,
        24,
        31,
        19,
        9,
        11,
        13,
        12,
        15,
        12,
        33,
        34,
        11,
        16,
        35,
        36,
        37,
        38,
        15,
        17,
        18,
        39,
        40,
        41,
        21,
        42,
        22,
        43,
        20,
        44,
        45,
        22,
        46,
        47,
        24,
        26,
        27,
        27,
        28,
        29,
        28,
        48,
        49,
        50,
        30,
        51,
        32,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 11,
        bottom 16,
        below 35,
        parity any,
        type tetrahedral
      },
      planar {
        left 29,
        ltop 25,
        lbottom 51,
        right 30,
        rtop 52,
        rbottom 32,
        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,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -13107, 10, -4 },
              { -27415, 10, -4 },
              { -55811, 10, -4 },
              { 6186, 10, -4 },
              { 23731, 10, -4 },
              { -18639, 10, -4 },
              { -48208, 10, -4 },
              { -22758, 10, -4 },
              { -39963, 10, -4 },
              { -40533, 10, -4 },
              { -48867, 10, -4 },
              { -25968, 10, -4 },
              { -55696, 10, -4 },
              { -2007, 10, -4 },
              { -9047, 10, -4 },
              { -46453, 10, -4 },
              { 11928, 10, -4 },
              { -1861, 10, -4 },
              { -17307, 10, -4 },
              { -4162, 10, -4 },
              { 18797, 10, -4 },
              { 12012, 10, -4 },
              { 18594, 10, -4 },
              { 27345, 10, -4 },
              { 43729, 10, -4 },
              { 22412, 10, -4 },
              { 39912, 10, -4 },
              { 34979, 10, -4 },
              { 56835, 10, -4 },
              { 60439, 10, -4 },
              { 26877, 10, -4 },
              { 74023, 10, -4 },
              { -44506, 10, -4 },
              { -40116, 10, -4 },
              { -40511, 10, -4 },
              { -48811, 10, -4 },
              { -61268, 10, -4 },
              { -62777, 10, -4 },
              { -56845, 10, -4 },
              { -40687, 10, -4 },
              { -4617, 10, -3 },
              { 17286, 10, -4 },
              { -7061, 10, -4 },
              { -452, 10, -3 },
              { -3003, 10, -4 },
              { 29586, 10, -4 },
              { 17526, 10, -4 },
              { 16023, 10, -4 },
              { 46643, 10, -4 },
              { 37619, 10, -4 },
              { 64229, 10, -4 },
              { 53356, 10, -4 },
              { 23318, 10, -4 },
              { 21873, 10, -4 },
              { 37702, 10, -4 },
              { 78484, 10, -4 },
              { 80773, 10, -4 },
              { 73261, 10, -4 }
            },
            y {
              { -5589, 10, -4 },
              { 12033, 10, -4 },
              { 988, 10, -4 },
              { 21933, 10, -4 },
              { 25836, 10, -4 },
              { 25725, 10, -4 },
              { -8533, 10, -4 },
              { -21836, 10, -4 },
              { -7589, 10, -4 },
              { 14244, 10, -4 },
              { 1697, 10, -4 },
              { -12474, 10, -4 },
              { -20979, 10, -4 },
              { -15911, 10, -4 },
              { -2392, 10, -3 },
              { 26381, 10, -4 },
              { -16855, 10, -4 },
              { -33192, 10, -4 },
              { 18431, 10, -4 },
              { 15095, 10, -4 },
              { -26111, 10, -4 },
              { -34183, 10, -4 },
              { 1603, 10, -3 },
              { 18011, 10, -4 },
              { 3927, 10, -4 },
              { 7996, 10, -4 },
              { 11959, 10, -4 },
              { 1946, 10, -4 },
              { -2383, 10, -4 },
              { -13091, 10, -4 },
              { 39723, 10, -4 },
              { -1931, 10, -3 },
              { -13921, 10, -4 },
              { 2488, 10, -4 },
              { 16716, 10, -4 },
              { -29466, 10, -4 },
              { -21191, 10, -4 },
              { -21743, 10, -4 },
              { 28047, 10, -4 },
              { 35406, 10, -4 },
              { 25198, 10, -4 },
              { -10607, 10, -4 },
              { -39544, 10, -4 },
              { 18536, 10, -4 },
              { 4219, 10, -4 },
              { -27002, 10, -4 },
              { -41321, 10, -4 },
              { 6447, 10, -4 },
              { 13555, 10, -4 },
              { -402, 10, -3 },
              { 1984, 10, -4 },
              { -17986, 10, -4 },
              { 44609, 10, -4 },
              { 44284, 10, -4 },
              { 41162, 10, -4 },
              { -19039, 10, -4 },
              { -14144, 10, -4 },
              { -2976, 10, -3 }
            },
            z {
              { 20295, 10, -4 },
              { -10343, 10, -4 },
              { -17974, 10, -4 },
              { -3456, 10, -4 },
              { 1783, 10, -3 },
              { 6038, 10, -4 },
              { 1724, 10, -4 },
              { 2741, 10, -4 },
              { 1375, 10, -3 },
              { -5264, 10, -4 },
              { -7775, 10, -4 },
              { 11364, 10, -4 },
              { 4, 10, -2 },
              { 12078, 10, -4 },
              { 3034, 10, -4 },
              { -12279, 10, -4 },
              { 1353, 10, -3 },
              { -4822, 10, -4 },
              { -3694, 10, -4 },
              { -10243, 10, -4 },
              { 5635, 10, -4 },
              { -3429, 10, -4 },
              { -34, 10, -2 },
              { 728, 10, -3 },
              { -3532, 10, -4 },
              { -14146, 10, -4 },
              { 7214, 10, -4 },
              { -14212, 10, -4 },
              { -3593, 10, -4 },
              { -11027, 10, -4 },
              { 16974, 10, -4 },
              { -10698, 10, -4 },
              { 21486, 10, -4 },
              { 17913, 10, -4 },
              { 5355, 10, -4 },
              { 621, 10, -4 },
              { -9001, 10, -4 },
              { 8704, 10, -4 },
              { -9267, 10, -4 },
              { -9981, 10, -4 },
              { -23171, 10, -4 },
              { 20608, 10, -4 },
              { -11936, 10, -4 },
              { -20634, 10, -4 },
              { -9766, 10, -4 },
              { 6606, 10, -4 },
              { -9488, 10, -4 },
              { -2279, 10, -3 },
              { 15611, 10, -4 },
              { -22895, 10, -4 },
              { 309, 10, -3 },
              { -17644, 10, -4 },
              { 26085, 10, -4 },
              { 8373, 10, -4 },
              { 16226, 10, -4 },
              { -20686, 10, -4 },
              { -3803, 10, -4 },
              { -7544, 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 "034F419800000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 872516, 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 { 45756, 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 {
                  "11513181 2 18270110198515798263",
                  "11578080 2 16299772154622038671",
                  "12422481 6 18043784568515923984",
                  "13402501 40 18335704931560585894",
                  "13757389 114 16105304183202607308",
                  "15629462 23 17700700558341075688",
                  "16114785 44 16332423634220536832",
                  "16752209 62 17968658340651787857",
                  "21279426 13 18336828598326988782",
                  "22393880 68 18410005533830253029",
                  "23559900 14 18334576896818250476",
                  "3298306 158 18333721425764385525",
                  "3383291 50 18413105044472776826",
                  "437815 12 18272378555601709004",
                  "508706 21 18114186328202351463",
                  "5265222 85 18188505682747594100",
                  "59755656 215 18260827055658254735"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62309, 10, -2 },
                  { 1308, 10, -2 },
                  { 422, 10, -2 },
                  { 166, 10, -2 },
                  { 571, 10, -2 },
                  { 33, 10, -2 },
                  { 36, 10, -2 },
                  { -231, 10, -2 },
                  { -553, 10, -2 },
                  { 71, 10, -2 },
                  { 83, 10, -2 },
                  { -5, 10, -2 },
                  { 54, 10, -2 },
                  { 264, 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 { 1306298, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3545, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              97,
              27,
              98,
              54,
              59,
              136,
              125,
              22,
              109,
              73,
              61,
              113,
              108,
              20,
              6,
              53,
              104,
              71,
              138,
              132,
              58,
              41,
              143,
              3,
              65,
              102,
              60,
              49,
              36,
              94,
              129,
              12,
              11,
              47,
              88,
              78,
              75,
              37,
              23,
              66,
              16,
              34,
              120,
              5,
              114,
              40,
              35,
              24,
              122,
              77,
              25,
              130,
              64,
              15,
              93,
              62,
              84,
              50,
              81,
              2,
              105,
              18,
              110,
              33,
              38,
              70,
              107,
              90,
              135,
              48,
              43,
              118,
              55,
              92,
              140,
              133,
              39,
              128,
              99,
              51,
              124,
              69,
              21,
              67,
              1,
              85,
              119,
              87,
              57,
              111,
              83,
              139,
              28,
              45,
              141,
              126,
              131,
              72,
              30,
              19,
              116,
              101,
              76,
              127,
              46,
              63,
              106,
              80,
              14,
              86,
              112,
              7,
              103,
              74,
              82,
              29,
              26,
              13,
              142,
              115,
              10,
              123,
              8,
              121,
              52,
              117,
              32,
              56,
              137,
              44,
              91,
              96,
              31,
              42,
              17,
              89,
              95,
              100,
              79,
              9,
              134,
              68
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.08",
          "10 0.34",
          "11 0.57",
          "12 0.2",
          "13 0.3",
          "14 0.04",
          "15 0.23",
          "17 -0.15",
          "18 -0.15",
          "19 0.66",
          "2 -0.43",
          "20 0.34",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 0.08",
          "25 0.03",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.18",
          "3 -0.57",
          "30 -0.29",
          "31 0.28",
          "32 0.14",
          "4 -0.36",
          "42 0.15",
          "43 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 -0.57",
          "7 -0.66",
          "8 -0.57",
          "9 0.48"
        }
      },
      {
        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 { 11, 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 {
          "9",
          "1 3 acceptor",
          "1 32 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "5 1 8 12 14 15 rings",
          "6 14 15 17 18 21 22 rings",
          "6 23 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}