PC-Compounds ::= {
  {
    id {
      id cid 441128
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18
      },
      aid2 {
        14,
        17,
        12,
        27,
        11,
        16,
        32,
        16,
        8,
        11,
        13,
        18,
        33,
        34,
        9,
        10,
        19,
        11,
        12,
        20,
        14,
        21,
        22,
        15,
        23,
        14,
        16,
        24,
        25,
        26,
        18,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 10,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 12,
        bottom 11,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 9,
        bottom 15,
        below 23,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 25653, 10, -4 },
              { -402, 10, -2 },
              { -24282, 10, -4 },
              { 4269, 10, -4 },
              { 16785, 10, -4 },
              { -8408, 10, -4 },
              { 58217, 10, -4 },
              { -11073, 10, -4 },
              { -24676, 10, -4 },
              { 864, 10, -4 },
              { -20086, 10, -4 },
              { -37253, 10, -4 },
              { 4113, 10, -4 },
              { 10081, 10, -4 },
              { -49103, 10, -4 },
              { 9202, 10, -4 },
              { 35635, 10, -4 },
              { 5026, 10, -3 },
              { -11893, 10, -4 },
              { -25373, 10, -4 },
              { -212, 10, -3 },
              { 5558, 10, -4 },
              { -36016, 10, -4 },
              { -58338, 10, -4 },
              { -47846, 10, -4 },
              { -50536, 10, -4 },
              { -32718, 10, -4 },
              { 34575, 10, -4 },
              { 31822, 10, -4 },
              { 51452, 10, -4 },
              { 54211, 10, -4 },
              { 7492, 10, -4 },
              { 54616, 10, -4 },
              { 57153, 10, -4 }
            },
            y {
              { -4659, 10, -4 },
              { -24033, 10, -4 },
              { 19083, 10, -4 },
              { 26595, 10, -4 },
              { 2555, 10, -3 },
              { 3882, 10, -4 },
              { -13787, 10, -4 },
              { -10589, 10, -4 },
              { -6465, 10, -4 },
              { -15816, 10, -4 },
              { 8126, 10, -4 },
              { -10268, 10, -4 },
              { 6828, 10, -4 },
              { -3888, 10, -4 },
              { -18, 10, -2 },
              { 20482, 10, -4 },
              { -8794, 10, -4 },
              { -10448, 10, -4 },
              { -15441, 10, -4 },
              { -8844, 10, -4 },
              { -18873, 10, -4 },
              { -24293, 10, -4 },
              { -9004, 10, -4 },
              { -5406, 10, -4 },
              { 8744, 10, -4 },
              { -2535, 10, -4 },
              { -29244, 10, -4 },
              { -82, 10, -3 },
              { -1807, 10, -3 },
              { -18437, 10, -4 },
              { -1217, 10, -4 },
              { 35823, 10, -4 },
              { -22322, 10, -4 },
              { -6486, 10, -4 }
            },
            z {
              { -12378, 10, -4 },
              { 2017, 10, -4 },
              { -3864, 10, -4 },
              { 11907, 10, -4 },
              { -7205, 10, -4 },
              { 4739, 10, -4 },
              { 9958, 10, -4 },
              { 3206, 10, -4 },
              { -3045, 10, -4 },
              { -4864, 10, -4 },
              { -88, 10, -3 },
              { 4394, 10, -4 },
              { 138, 10, -4 },
              { -5229, 10, -4 },
              { -106, 10, -4 },
              { 911, 10, -4 },
              { 2119, 10, -4 },
              { -1818, 10, -4 },
              { 13026, 10, -4 },
              { -13753, 10, -4 },
              { -14945, 10, -4 },
              { 241, 10, -4 },
              { 15215, 10, -4 },
              { 4552, 10, -4 },
              { 2498, 10, -4 },
              { -10945, 10, -4 },
              { 5397, 10, -4 },
              { 9565, 10, -4 },
              { 6542, 10, -4 },
              { -9222, 10, -4 },
              { -6204, 10, -4 },
              { 12746, 10, -4 },
              { 14217, 10, -4 },
              { 16993, 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 "0006BB2800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 537324, 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 { 45725, 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 {
                  "10062212 137 18408323254790111830",
                  "10465860 250 18410009914586248370",
                  "12236239 1 17821731602970969326",
                  "12403259 226 18338513161741507653",
                  "13140716 1 18269280238861224283",
                  "13214271 11 18200588095159458950",
                  "13862211 1 18411979161033497639",
                  "14178342 30 18057903349935848650",
                  "16945 1 18410582760318328127",
                  "17804303 29 18409733988617671879",
                  "18186145 218 17896030096306127847",
                  "200 152 17386007243764015310",
                  "20645477 70 18271249438733207207",
                  "21029758 11 18342458136014701881",
                  "21029758 27 18408608067167239270",
                  "21041028 32 18273501169347484569",
                  "21267235 1 18409739439210985726",
                  "21501502 16 18339939206826882045",
                  "221490 88 18264498458354497795",
                  "2297311 6 18272380720497666334",
                  "23366157 5 18044094794288848924",
                  "23402539 116 18271800203120546262",
                  "23419403 2 18268966787932337148",
                  "23532345 42 18272655628063056558",
                  "23557571 272 18129675080015334318",
                  "23559900 14 18261670484092605200",
                  "23622692 118 17987223616426209919",
                  "2748010 2 18050576432598769039",
                  "3286 77 18334859458536971719",
                  "335352 9 18410012126852959471",
                  "350125 39 18410017628553669053",
                  "5104073 3 18198637708030483139",
                  "5493415 88 18411701001807890981",
                  "59554788 191 18408885113922106212",
                  "7364860 26 18127975410916374880",
                  "76465 3 18337389447725371711",
                  "81228 2 17981913868363560472"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 34084, 10, -2 },
                  { 912, 10, -2 },
                  { 244, 10, -2 },
                  { 9, 10, -1 },
                  { 514, 10, -2 },
                  { 151, 10, -2 },
                  { -3, 10, -2 },
                  { -596, 10, -2 },
                  { 15, 10, -1 },
                  { -14, 10, -2 },
                  { 25, 10, -2 },
                  { 58, 10, -2 },
                  { 6, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 697764, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2003, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              19,
              5,
              23,
              6,
              18,
              21,
              12,
              11,
              14,
              24,
              8,
              4,
              13,
              17,
              3,
              2,
              22,
              16,
              9,
              20,
              10,
              15,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.33",
          "10 0.14",
          "11 0.58",
          "12 0.28",
          "13 0.12",
          "14 -0.04",
          "16 0.71",
          "17 0.23",
          "18 0.27",
          "2 -0.68",
          "27 0.4",
          "3 -0.57",
          "32 0.5",
          "33 0.36",
          "34 0.36",
          "4 -0.65",
          "5 -0.57",
          "6 -0.39",
          "7 -0.99",
          "8 0.22",
          "9 0.05"
        }
      },
      {
        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 { 54, 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 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "1 7 donor",
          "3 4 5 16 anion",
          "7 6 8 9 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}