PC-Compounds ::= {
  {
    id {
      id cid 11338803
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        29,
        29,
        29
      },
      aid2 {
        11,
        15,
        15,
        37,
        20,
        26,
        21,
        28,
        20,
        22,
        40,
        27,
        29,
        27,
        28,
        13,
        14,
        20,
        16,
        19,
        28,
        44,
        45,
        14,
        15,
        30,
        16,
        31,
        17,
        32,
        33,
        18,
        21,
        34,
        19,
        22,
        23,
        35,
        36,
        25,
        24,
        38,
        25,
        27,
        39,
        41,
        42,
        43,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 10,
        top 14,
        bottom 15,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 10,
        top 16,
        bottom 13,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 13,
        bottom 2,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 15,
        top 21,
        bottom 18,
        below 34,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 18454, 10, -4 },
              { 36688, 10, -4 },
              { 5796, 10, -4 },
              { 13438, 10, -4 },
              { 238, 10, -2 },
              { -7036, 10, -4 },
              { -49581, 10, -4 },
              { -45184, 10, -4 },
              { 18967, 10, -4 },
              { 13752, 10, -4 },
              { 6127, 10, -4 },
              { 11411, 10, -4 },
              { 24851, 10, -4 },
              { 1726, 10, -3 },
              { 23549, 10, -4 },
              { 8206, 10, -4 },
              { 1436, 10, -3 },
              { -382, 10, -4 },
              { -4053, 10, -4 },
              { 15287, 10, -4 },
              { 16783, 10, -4 },
              { -10254, 10, -4 },
              { -17529, 10, -4 },
              { -27276, 10, -4 },
              { -23647, 10, -4 },
              { 6154, 10, -4 },
              { -41256, 10, -4 },
              { 14961, 10, -4 },
              { -63645, 10, -4 },
              { 34493, 10, -4 },
              { 21462, 10, -4 },
              { -12, 10, -2 },
              { 13067, 10, -4 },
              { 16916, 10, -4 },
              { 27229, 10, -4 },
              { 10602, 10, -4 },
              { 39099, 10, -4 },
              { -20367, 10, -4 },
              { -31082, 10, -4 },
              { 2503, 10, -4 },
              { -1904, 10, -4 },
              { 15703, 10, -4 },
              { 4526, 10, -4 },
              { 11941, 10, -4 },
              { 8145, 10, -4 },
              { -66166, 10, -4 },
              { -66702, 10, -4 },
              { -68908, 10, -4 }
            },
            y {
              { 7529, 10, -4 },
              { 6705, 10, -4 },
              { -3601, 10, -3 },
              { 28715, 10, -4 },
              { -4304, 10, -3 },
              { 6333, 10, -4 },
              { 5021, 10, -4 },
              { -8732, 10, -4 },
              { 47667, 10, -4 },
              { -22366, 10, -4 },
              { 136, 10, -3 },
              { 49032, 10, -4 },
              { -13618, 10, -4 },
              { -20148, 10, -4 },
              { 1481, 10, -4 },
              { -11708, 10, -4 },
              { 5975, 10, -4 },
              { 4283, 10, -4 },
              { 2003, 10, -4 },
              { -34615, 10, -4 },
              { 20665, 10, -4 },
              { 4533, 10, -4 },
              { -15, 10, -4 },
              { 336, 10, -4 },
              { 2602, 10, -4 },
              { -48291, 10, -4 },
              { -1732, 10, -4 },
              { 42274, 10, -4 },
              { 3759, 10, -4 },
              { -1761, 10, -3 },
              { -28651, 10, -4 },
              { -16956, 10, -4 },
              { -10093, 10, -4 },
              { -354, 10, -4 },
              { 22338, 10, -4 },
              { 2363, 10, -3 },
              { 4648, 10, -4 },
              { -1775, 10, -4 },
              { 2695, 10, -4 },
              { 5474, 10, -4 },
              { -48064, 10, -4 },
              { -49281, 10, -4 },
              { -56772, 10, -4 },
              { 59149, 10, -4 },
              { 44113, 10, -4 },
              { 7632, 10, -4 },
              { -6702, 10, -4 },
              { 9672, 10, -4 }
            },
            z {
              { -15624, 10, -4 },
              { -1115, 10, -4 },
              { 13415, 10, -4 },
              { 1103, 10, -4 },
              { 1003, 10, -4 },
              { 27837, 10, -4 },
              { 3147, 10, -4 },
              { -14782, 10, -4 },
              { 12946, 10, -4 },
              { -2525, 10, -4 },
              { -18417, 10, -4 },
              { -8727, 10, -4 },
              { -5192, 10, -4 },
              { -16214, 10, -4 },
              { -3524, 10, -4 },
              { -24757, 10, -4 },
              { 8292, 10, -4 },
              { 4772, 10, -4 },
              { -8663, 10, -4 },
              { 3681, 10, -4 },
              { 12196, 10, -4 },
              { 14711, 10, -4 },
              { -11886, 10, -4 },
              { -1913, 10, -4 },
              { 11351, 10, -4 },
              { 20767, 10, -4 },
              { -5354, 10, -4 },
              { 2685, 10, -4 },
              { 787, 10, -4 },
              { -2319, 10, -4 },
              { -21401, 10, -4 },
              { -26777, 10, -4 },
              { -34451, 10, -4 },
              { 16888, 10, -4 },
              { 15052, 10, -4 },
              { 20741, 10, -4 },
              { 808, 10, -3 },
              { -2224, 10, -3 },
              { 19289, 10, -4 },
              { 29281, 10, -4 },
              { 28151, 10, -4 },
              { 26016, 10, -4 },
              { 14049, 10, -4 },
              { -9261, 10, -4 },
              { -16976, 10, -4 },
              { -9129, 10, -4 },
              { 1743, 10, -4 },
              { 8326, 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 "00AD043300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1090342, 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 { 51789, 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 {
                  "11578080 2 17975122150594803572",
                  "12788726 201 17618802253218132621",
                  "13140716 1 18196929087839578005",
                  "13149001 5 17909862012655310644",
                  "13583140 156 18338532871831492201",
                  "13911987 19 18044688406351179702",
                  "13955234 65 18409449198464071387",
                  "14114206 34 17617987601086147727",
                  "15163728 17 17977398444797440597",
                  "15439362 3 18196936797475588708",
                  "16945 1 17773898513044482436",
                  "18681886 176 16917061191962405829",
                  "20626108 58 17986090939007927375",
                  "20691752 17 18125752039891771644",
                  "21421861 104 18058177124611509315",
                  "2255824 54 18272936063204111317",
                  "23419403 2 16617076100312373964",
                  "23559900 14 18273214222914254365",
                  "23598288 3 16968327824178149746",
                  "23728640 28 16392675139875192210",
                  "238 59 18270417099255217139",
                  "283562 15 18193286196117453292",
                  "394222 165 18130216185490787675",
                  "4058900 60 18267031733166363137",
                  "463206 1 18262242106050091563",
                  "474 4 18199185264399270925",
                  "484985 159 16532850790795480215",
                  "70251023 43 17982750570679192318",
                  "9981440 41 16552252223723873584",
                  "9999458 23 18340766047775737397"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52904, 10, -2 },
                  { 663, 10, -2 },
                  { 579, 10, -2 },
                  { 2, 10, 0 },
                  { 1499, 10, -2 },
                  { 294, 10, -2 },
                  { -11, 10, -2 },
                  { -238, 10, -2 },
                  { 98, 10, -2 },
                  { -678, 10, -2 },
                  { -276, 10, -2 },
                  { -31, 10, -2 },
                  { -75, 10, -2 },
                  { -33, 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 { 115083, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2863, 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 "2010.07.16"
            },
            value ivec {
              1,
              11,
              2,
              9,
              7,
              6,
              10,
              4,
              8,
              3,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.26",
          "10 -0.36",
          "11 -0.49",
          "12 -0.8",
          "13 -0.05",
          "14 -0.05",
          "15 0.65",
          "16 0.46",
          "17 0.14",
          "18 -0.14",
          "19 0.1",
          "2 -0.68",
          "20 0.78",
          "21 0.28",
          "22 0.08",
          "23 -0.15",
          "24 0.09",
          "25 -0.15",
          "26 0.28",
          "27 0.63",
          "28 0.78",
          "29 0.28",
          "3 -0.43",
          "30 0.1",
          "31 0.1",
          "37 0.4",
          "38 0.15",
          "39 0.15",
          "4 -0.43",
          "40 0.45",
          "44 0.37",
          "45 0.37",
          "5 -0.57",
          "6 -0.53",
          "7 -0.43",
          "8 -0.57",
          "9 -0.57"
        }
      },
      {
        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 { 78, 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 {
          "10",
          "1 12 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 5 acceptor",
          "1 6 donor",
          "1 8 acceptor",
          "1 9 acceptor",
          "6 1 11 15 17 18 19 rings",
          "6 18 19 22 23 24 25 rings",
          "7 1 10 11 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}