PC-Compounds ::= {
  {
    id {
      id cid 5366448
    },
    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
      },
      element {
        si,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11
      },
      aid2 {
        2,
        4,
        5,
        6,
        7,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        8,
        9,
        10,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 7,
        lbottom 21,
        right 10,
        rtop 24,
        rbottom 3,
        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
        },
        conformers {
          {
            x {
              { -2153, 10, -3 },
              { -11606, 10, -4 },
              { 32055, 10, -4 },
              { -27074, 10, -4 },
              { -12848, 10, -4 },
              { -36971, 10, -4 },
              { 68, 10, -4 },
              { 11383, 10, -4 },
              { 739, 10, -4 },
              { 21683, 10, -4 },
              { 44101, 10, -4 },
              { -18542, 10, -4 },
              { -31986, 10, -4 },
              { -34158, 10, -4 },
              { -9126, 10, -4 },
              { -4396, 10, -4 },
              { -19771, 10, -4 },
              { -42504, 10, -4 },
              { -34244, 10, -4 },
              { -43558, 10, -4 },
              { 1118, 10, -3 },
              { -8155, 10, -4 },
              { 10118, 10, -4 },
              { 22505, 10, -4 },
              { 43423, 10, -4 },
              { 46629, 10, -4 },
              { 52164, 10, -4 }
            },
            y {
              { -3857, 10, -4 },
              { 5833, 10, -4 },
              { -8633, 10, -4 },
              { 5077, 10, -4 },
              { -19802, 10, -4 },
              { -8509, 10, -4 },
              { 10542, 10, -4 },
              { 2045, 10, -4 },
              { 22266, 10, -4 },
              { -37, 10, -3 },
              { -4594, 10, -4 },
              { 7231, 10, -4 },
              { 14522, 10, -4 },
              { -1088, 10, -4 },
              { -2507, 10, -3 },
              { -17742, 10, -4 },
              { -26424, 10, -4 },
              { 47, 10, -3 },
              { -13972, 10, -4 },
              { -14847, 10, -4 },
              { -2866, 10, -4 },
              { 28276, 10, -4 },
              { 26229, 10, -4 },
              { 389, 10, -3 },
              { -5767, 10, -4 },
              { 5757, 10, -4 },
              { -11052, 10, -4 }
            },
            z {
              { 567, 10, -4 },
              { -8807, 10, -4 },
              { -2011, 10, -4 },
              { 16183, 10, -4 },
              { 5539, 10, -4 },
              { -9207, 10, -4 },
              { -3798, 10, -4 },
              { -6808, 10, -4 },
              { 2676, 10, -4 },
              { 1372, 10, -4 },
              { 4295, 10, -4 },
              { 2268, 10, -3 },
              { 13664, 10, -4 },
              { 21797, 10, -4 },
              { -3296, 10, -4 },
              { 12169, 10, -4 },
              { 10823, 10, -4 },
              { -12108, 10, -4 },
              { -18284, 10, -4 },
              { -3198, 10, -4 },
              { -16517, 10, -4 },
              { 4284, 10, -4 },
              { 6425, 10, -4 },
              { 11285, 10, -4 },
              { 15167, 10, -4 },
              { 1734, 10, -4 },
              { 692, 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 "0051E2B000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 271378, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 5074, 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 {
                  "10130415 120 18335423486395308548",
                  "12382932 28 18340497698303446514",
                  "13296909 8 16773799182097317409",
                  "14577589 140 18040720229788672485",
                  "15375462 189 18113624486408307354",
                  "15375462 478 17131832092529816457",
                  "17834072 14 18339628053362087169",
                  "17841504 4 18200033000580110433",
                  "18186145 218 11963388578785105102",
                  "20201158 50 18335136496807580198",
                  "20211469 26 18201715171581456734",
                  "20281407 28 18113899381352617258",
                  "20645476 183 14996274830092420043",
                  "20711985 327 18272373091791801108",
                  "20711985 344 17532072935002121357",
                  "21028194 46 10880005665412035038",
                  "21061003 4 18411419509830938568",
                  "21119208 17 15864065460130015910",
                  "23402539 116 18060126644304940943",
                  "23419403 2 17201325621500163081",
                  "75552 356 18410296912711553674",
                  "81228 2 18196387939087617936"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 23285, 10, -2 },
                  { 637, 10, -2 },
                  { 174, 10, -2 },
                  { 112, 10, -2 },
                  { 569, 10, -2 },
                  { 37, 10, -2 },
                  { 23, 10, -2 },
                  { -26, 10, -1 },
                  { 42, 10, -2 },
                  { -27, 10, -2 },
                  { 22, 10, -2 },
                  { -87, 10, -2 },
                  { 7, 10, -2 },
                  { -36, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 419602, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1511, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              16,
              17,
              23,
              12,
              18,
              19,
              15,
              13,
              21,
              22,
              20,
              5,
              8,
              24,
              14,
              9,
              10,
              7,
              2,
              6,
              3,
              11,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 0.54",
          "10 -0.07",
          "11 0.28",
          "2 -0.37",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "3 -0.36",
          "4 -0.08",
          "5 -0.08",
          "6 -0.08",
          "7 0.08",
          "8 -0.15",
          "9 -0.3"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 4, 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 {
          "1",
          "1 3 acceptor"
        }
      }
    },
    count {
      heavy-atom 11,
      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 1
    }
  }
}