PC-Compounds ::= {
  {
    id {
      id cid 32619828
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        9,
        10,
        13,
        19,
        15,
        20,
        14,
        15,
        9,
        14,
        24,
        8,
        10,
        11,
        9,
        15,
        12,
        21,
        22,
        23,
        25,
        26,
        27,
        14,
        16,
        17,
        18,
        19,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 13083, 10, -4 },
              { -27735, 10, -4 },
              { 10397, 10, -4 },
              { -14999, 10, -4 },
              { 30146, 10, -4 },
              { -3279, 10, -4 },
              { 33116, 10, -4 },
              { 21467, 10, -4 },
              { 9888, 10, -4 },
              { 29998, 10, -4 },
              { 46994, 10, -4 },
              { 39112, 10, -4 },
              { -27915, 10, -4 },
              { -14849, 10, -4 },
              { 21387, 10, -4 },
              { -40856, 10, -4 },
              { -49161, 10, -4 },
              { -45277, 10, -4 },
              { -40701, 10, -4 },
              { 9183, 10, -4 },
              { 49348, 10, -4 },
              { 54418, 10, -4 },
              { 48283, 10, -4 },
              { -4883, 10, -4 },
              { 46158, 10, -4 },
              { 3381, 10, -3 },
              { 44877, 10, -4 },
              { -59961, 10, -4 },
              { -41644, 10, -4 },
              { -41548, 10, -4 },
              { -56203, 10, -4 },
              { -42251, 10, -4 },
              { -4, 10, -3 },
              { 17652, 10, -4 },
              { 8592, 10, -4 }
            },
            y {
              { -21138, 10, -4 },
              { 11861, 10, -4 },
              { 22931, 10, -4 },
              { -21049, 10, -4 },
              { 24407, 10, -4 },
              { -599, 10, -4 },
              { -5087, 10, -4 },
              { 3109, 10, -4 },
              { -4337, 10, -4 },
              { -18485, 10, -4 },
              { 165, 10, -4 },
              { -30137, 10, -4 },
              { -1717, 10, -4 },
              { -8791, 10, -4 },
              { 17508, 10, -4 },
              { -6379, 10, -4 },
              { 5068, 10, -4 },
              { -20438, 10, -4 },
              { 15911, 10, -4 },
              { 37196, 10, -4 },
              { 3954, 10, -4 },
              { -7481, 10, -4 },
              { 8316, 10, -4 },
              { 9439, 10, -4 },
              { -29871, 10, -4 },
              { -39706, 10, -4 },
              { -3004, 10, -3 },
              { 5425, 10, -4 },
              { -25311, 10, -4 },
              { -26011, 10, -4 },
              { -21173, 10, -4 },
              { 26591, 10, -4 },
              { 3985, 10, -3 },
              { 41716, 10, -4 },
              { 40873, 10, -4 }
            },
            z {
              { -816, 10, -4 },
              { 877, 10, -4 },
              { -4926, 10, -4 },
              { -417, 10, -4 },
              { 6809, 10, -4 },
              { 104, 10, -4 },
              { 192, 10, -4 },
              { 515, 10, -4 },
              { 27, 10, -4 },
              { -53, 10, -3 },
              { 586, 10, -4 },
              { -1054, 10, -4 },
              { 327, 10, -4 },
              { -113, 10, -4 },
              { 1262, 10, -4 },
              { 274, 10, -4 },
              { 824, 10, -4 },
              { -257, 10, -4 },
              { 1177, 10, -4 },
              { -4859, 10, -4 },
              { 10586, 10, -4 },
              { -1902, 10, -4 },
              { -6614, 10, -4 },
              { 52, 10, -3 },
              { 7328, 10, -4 },
              { -546, 10, -4 },
              { -10365, 10, -4 },
              { 95, 10, -3 },
              { -9363, 10, -4 },
              { 8397, 10, -4 },
              { -229, 10, -4 },
              { 1626, 10, -4 },
              { -1009, 10, -3 },
              { -10103, 10, -4 },
              { 5426, 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 "01F1BD3400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 392488, 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 { 30447, 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 {
                  "10366900 7 17603585253055963811",
                  "10608611 8 18410291436833895139",
                  "10616163 171 18269837665450007087",
                  "10688039 33 17969508108431799284",
                  "10967382 1 18410573989826233070",
                  "11405975 8 18413393112133986395",
                  "116883 192 18124037819501525870",
                  "12107183 9 17908990902787244619",
                  "12403259 226 18335417959226105429",
                  "12507557 5 18410855464903274609",
                  "12788726 201 17829334579800972426",
                  "12916754 54 18412546518356327819",
                  "13140716 1 18266729363653051968",
                  "13167823 11 18413668011347422679",
                  "138480 1 18410013255723281732",
                  "14178342 30 18052520351871306426",
                  "14341114 176 18340494382963142883",
                  "14790565 3 18265057027979802292",
                  "14866123 147 17331120494666749683",
                  "15042514 8 17472977303703953226",
                  "15196674 1 18411137996067685859",
                  "15420108 30 17985243391915990250",
                  "15442244 35 18411983520545979179",
                  "15536298 74 18341331175451585585",
                  "15885798 251 18264205808004550434",
                  "1601671 61 18411420605463999148",
                  "17492 89 18411418457849339775",
                  "18186145 218 18040710355817244483",
                  "19930381 70 18121778602448515065",
                  "20645477 70 18270401581723610246",
                  "20671657 1 18337678636394651005",
                  "21065198 57 18411138026538541451",
                  "21267235 1 18411990169097753303",
                  "21421861 104 17897437290769627706",
                  "21478907 32 17762339107142999714",
                  "21709351 56 18411694417865736783",
                  "221490 88 18336836371928040363",
                  "22289505 5 18335978679764595628",
                  "23402539 116 18341605975906758615",
                  "23558518 356 17973440198394306378",
                  "23559900 14 18411131463870412475",
                  "3004659 81 18115595821122557894",
                  "3060560 45 17988649579869970750",
                  "335352 9 18267022752589421453",
                  "34934 24 18411415112217022030",
                  "350125 39 18411141372386454891",
                  "3545911 37 18411419505836268339",
                  "4214541 1 18411700959338408851",
                  "4409770 3 17540245454543883748",
                  "474 4 18190738833006346257",
                  "5104073 3 18411700963390933339",
                  "7364860 26 18340769329330944744",
                  "77779 3 18411700976375950675",
                  "7832392 63 18339920514954792342",
                  "9709674 26 18336831991288433595",
                  "9971528 1 18340764854112276306",
                  "9981440 41 17688867957325548456"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38698, 10, -2 },
                  { 979, 10, -2 },
                  { 354, 10, -2 },
                  { 64, 10, -2 },
                  { 664, 10, -2 },
                  { 187, 10, -2 },
                  { 0, 10, 0 },
                  { -263, 10, -2 },
                  { -45, 10, -2 },
                  { -235, 10, -2 },
                  { 33, 10, -2 },
                  { -8, 10, -2 },
                  { 9, 10, -2 },
                  { 12, 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 { 811614, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2221, 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,
              23,
              30,
              29,
              22,
              4,
              18,
              32,
              21,
              12,
              6,
              8,
              34,
              16,
              20,
              10,
              25,
              26,
              14,
              27,
              31,
              13,
              5,
              19,
              2,
              24,
              15,
              9,
              7,
              28,
              33,
              17,
              11,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.08",
          "10 -0.14",
          "11 0.18",
          "12 0.18",
          "13 0.05",
          "14 0.71",
          "15 0.81",
          "16 -0.18",
          "17 -0.15",
          "18 0.18",
          "19 -0.01",
          "2 -0.28",
          "20 0.28",
          "24 0.37",
          "28 0.15",
          "3 -0.43",
          "32 0.15",
          "4 -0.57",
          "5 -0.57",
          "6 -0.49",
          "7 -0.18",
          "8 -0.09",
          "9 0.1"
        }
      },
      {
        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 { 5, 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 {
          "6",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "5 1 7 8 9 10 rings",
          "5 2 13 16 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 4
    }
  }
}