PC-Compounds ::= {
  {
    id {
      id cid 8273
    },
    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
      },
      element {
        br,
        br,
        s,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        24,
        25,
        4,
        5,
        6,
        11,
        9,
        26,
        44,
        27,
        45,
        10,
        12,
        13,
        11,
        14,
        17,
        15,
        18,
        16,
        19,
        20,
        30,
        21,
        31,
        22,
        32,
        23,
        33,
        24,
        34,
        25,
        35,
        23,
        36,
        26,
        28,
        27,
        29,
        37,
        26,
        27,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -26662, 10, -4 },
              { 26282, 10, -4 },
              { -2515, 10, -4 },
              { -32, 10, -3 },
              { 8916, 10, -4 },
              { -16197, 10, -4 },
              { -47189, 10, -4 },
              { 48165, 10, -4 },
              { 13, 10, -3 },
              { 464, 10, -4 },
              { -1056, 10, -4 },
              { -12619, 10, -4 },
              { 13075, 10, -4 },
              { 2216, 10, -4 },
              { -2302, 10, -3 },
              { 2407, 10, -3 },
              { -943, 10, -4 },
              { -13821, 10, -4 },
              { 13858, 10, -4 },
              { 2325, 10, -4 },
              { -34602, 10, -4 },
              { 35823, 10, -4 },
              { 752, 10, -4 },
              { -25401, 10, -4 },
              { 2561, 10, -3 },
              { -35792, 10, -4 },
              { 36593, 10, -4 },
              { -45609, 10, -4 },
              { 47466, 10, -4 },
              { 3412, 10, -4 },
              { -22521, 10, -4 },
              { 2368, 10, -3 },
              { -2073, 10, -4 },
              { -578, 10, -3 },
              { 5393, 10, -4 },
              { 3651, 10, -4 },
              { 9, 10, -2 },
              { -47606, 10, -4 },
              { -54748, 10, -4 },
              { -43118, 10, -4 },
              { 56076, 10, -4 },
              { 45262, 10, -4 },
              { 50194, 10, -4 },
              { -46321, 10, -4 },
              { 4695, 10, -3 }
            },
            y {
              { 39354, 10, -4 },
              { 34155, 10, -4 },
              { -25517, 10, -4 },
              { -9315, 10, -4 },
              { -31322, 10, -4 },
              { -28174, 10, -4 },
              { 27185, 10, -4 },
              { 25574, 10, -4 },
              { -4256, 10, -4 },
              { -16838, 10, -4 },
              { -28813, 10, -4 },
              { 4265, 10, -4 },
              { 383, 10, -3 },
              { -17511, 10, -4 },
              { 37, 10, -3 },
              { 1371, 10, -4 },
              { -41319, 10, -4 },
              { 15909, 10, -4 },
              { 13636, 10, -4 },
              { -3002, 10, -3 },
              { 81, 10, -2 },
              { 87, 10, -2 },
              { -41834, 10, -4 },
              { 2364, 10, -3 },
              { 20965, 10, -4 },
              { 19736, 10, -4 },
              { 18498, 10, -4 },
              { 3736, 10, -4 },
              { 5894, 10, -4 },
              { -8528, 10, -4 },
              { -8692, 10, -4 },
              { -6304, 10, -4 },
              { -50378, 10, -4 },
              { 18916, 10, -4 },
              { 15532, 10, -4 },
              { -30591, 10, -4 },
              { -51432, 10, -4 },
              { 11443, 10, -4 },
              { 185, 10, -3 },
              { -549, 10, -3 },
              { 2604, 10, -4 },
              { -1993, 10, -4 },
              { 1488, 10, -3 },
              { 34857, 10, -4 },
              { 31908, 10, -4 }
            },
            z {
              { -19063, 10, -4 },
              { 24249, 10, -4 },
              { -17871, 10, -4 },
              { -16507, 10, -4 },
              { -24583, 10, -4 },
              { -2177, 10, -3 },
              { 846, 10, -4 },
              { 3917, 10, -4 },
              { -2729, 10, -4 },
              { 5986, 10, -4 },
              { -972, 10, -4 },
              { -1775, 10, -4 },
              { -918, 10, -4 },
              { 19777, 10, -4 },
              { 6674, 10, -4 },
              { -9153, 10, -4 },
              { 4859, 10, -4 },
              { -9374, 10, -4 },
              { 8983, 10, -4 },
              { 26082, 10, -4 },
              { 7521, 10, -4 },
              { -7494, 10, -4 },
              { 18665, 10, -4 },
              { -8529, 10, -4 },
              { 10645, 10, -4 },
              { -8, 10, -3 },
              { 2406, 10, -4 },
              { 16622, 10, -4 },
              { -16416, 10, -4 },
              { 25747, 10, -4 },
              { 12604, 10, -4 },
              { -1683, 10, -3 },
              { -976, 10, -4 },
              { -16054, 10, -4 },
              { 15539, 10, -4 },
              { 36855, 10, -4 },
              { 23751, 10, -4 },
              { 2414, 10, -3 },
              { 10894, 10, -4 },
              { 21972, 10, -4 },
              { -10504, 10, -4 },
              { -23689, 10, -4 },
              { -22047, 10, -4 },
              { -5071, 10, -4 },
              { 11201, 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 "0000205100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 751125, 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 { 50823, 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 {
                  "10074138 170 18046334503426360888",
                  "10165383 225 18338533961883494053",
                  "10305334 12 17337252759310370992",
                  "107951 10 18188227450181450398",
                  "11578080 2 16555936626647292514",
                  "11582403 64 18411698772725489859",
                  "12160290 23 18124298665233543920",
                  "12549972 3 17173508870712975377",
                  "12788726 201 17907557461504506802",
                  "131258 43 8213005097530263136",
                  "13134695 92 17330799480258223461",
                  "133893 2 17755828997177869959",
                  "13544653 18 11241970403603163313",
                  "13681431 1 17549533011993998477",
                  "140371 6 17472973381786570501",
                  "17980427 23 17476307822886383455",
                  "20101258 96 17545047455909736968",
                  "20600515 1 16819349994299228088",
                  "21033648 29 18411130359732632024",
                  "21304303 282 17616480385350470724",
                  "21524375 3 18411698772714635141",
                  "21756936 100 18186802526108952748",
                  "23419403 2 17476699347446915251",
                  "23558518 356 18052239984759034400",
                  "23559900 14 17606692327103584901",
                  "238 59 18124855886059561917",
                  "3187 122 17401750321459211184",
                  "3298306 158 18338239241596290758",
                  "3380486 145 16903829926705776966",
                  "3380486 77 17175977591595739964",
                  "3383291 50 18056493759778521462",
                  "3729539 64 18054814805269037462",
                  "394222 165 18267581312732916593",
                  "44802255 64 17970092044359794092",
                  "469060 322 17606378077289142887",
                  "5265222 85 18188227442007903206",
                  "57527585 103 17249753812433357128",
                  "6442390 28 18334303075604584385",
                  "6669772 16 18339371755937970438",
                  "7808743 9 18117845619286401780",
                  "81228 2 17906157800340006029",
                  "9841814 1 17616254685214419185"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58319, 10, -2 },
                  { 693, 10, -2 },
                  { 583, 10, -2 },
                  { 245, 10, -2 },
                  { 4, 10, -2 },
                  { 339, 10, -2 },
                  { -12, 10, -2 },
                  { -933, 10, -2 },
                  { -18, 10, -2 },
                  { -4, 10, -1 },
                  { -77, 10, -2 },
                  { 51, 10, -2 },
                  { 91, 10, -2 },
                  { 163, 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 { 1253196, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3328, 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,
              3,
              9,
              15,
              18,
              6,
              8,
              16,
              28,
              10,
              27,
              7,
              21,
              14,
              13,
              26,
              5,
              2,
              11,
              12,
              25,
              20,
              4,
              17,
              22,
              19,
              23,
              24
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.11",
          "10 -0.14",
          "11 -0.01",
          "12 -0.14",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.11",
          "20 -0.15",
          "21 -0.14",
          "22 -0.14",
          "23 -0.15",
          "24 0.11",
          "25 0.11",
          "26 0.08",
          "27 0.08",
          "28 0.14",
          "29 0.14",
          "3 1.49",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.46",
          "44 0.45",
          "45 0.45",
          "5 -0.65",
          "6 -0.65",
          "7 -0.53",
          "8 -0.53",
          "9 0.71"
        }
      },
      {
        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 { 24, 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 1 hydrophobe",
          "1 2 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "5 3 4 9 10 11 rings",
          "6 10 11 14 17 20 23 rings",
          "6 12 15 18 21 24 26 rings",
          "6 13 16 19 22 25 27 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}