PC-Compounds ::= {
  {
    id {
      id cid 44225636
    },
    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
      },
      element {
        f,
        f,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21
      },
      aid2 {
        17,
        19,
        9,
        6,
        7,
        9,
        8,
        10,
        8,
        12,
        14,
        22,
        23,
        13,
        10,
        11,
        17,
        18,
        15,
        24,
        16,
        25,
        26,
        27,
        28,
        16,
        29,
        30,
        20,
        19,
        31,
        21,
        21,
        32,
        33
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 17408, 10, -4 },
              { 47166, 10, -4 },
              { 3242, 10, -4 },
              { -17496, 10, -4 },
              { -2803, 10, -4 },
              { -24357, 10, -4 },
              { -25098, 10, -4 },
              { -16767, 10, -4 },
              { -358, 10, -3 },
              { 3574, 10, -4 },
              { 18335, 10, -4 },
              { -38363, 10, -4 },
              { -2323, 10, -3 },
              { -31311, 10, -4 },
              { -44692, 10, -4 },
              { -37127, 10, -4 },
              { 24625, 10, -4 },
              { 25949, 10, -4 },
              { 39854, 10, -4 },
              { 38529, 10, -4 },
              { 46142, 10, -4 },
              { -32619, 10, -4 },
              { -18434, 10, -4 },
              { -44775, 10, -4 },
              { -17401, 10, -4 },
              { -23545, 10, -4 },
              { -38232, 10, -4 },
              { -36822, 10, -4 },
              { -55532, 10, -4 },
              { -42021, 10, -4 },
              { 21182, 10, -4 },
              { 43423, 10, -4 },
              { 56968, 10, -4 }
            },
            y {
              { -17112, 10, -4 },
              { 18598, 10, -4 },
              { -20973, 10, -4 },
              { -1104, 10, -3 },
              { 11706, 10, -4 },
              { 876, 10, -4 },
              { -22775, 10, -4 },
              { 12026, 10, -4 },
              { -11542, 10, -4 },
              { 879, 10, -4 },
              { 813, 10, -4 },
              { 1872, 10, -4 },
              { 23982, 10, -4 },
              { -29841, 10, -4 },
              { 13823, 10, -4 },
              { 24891, 10, -4 },
              { -8324, 10, -4 },
              { 991, 10, -3 },
              { 9867, 10, -4 },
              { -8365, 10, -4 },
              { 73, 10, -3 },
              { -19919, 10, -4 },
              { -29829, 10, -4 },
              { -636, 10, -3 },
              { 32688, 10, -4 },
              { -332, 10, -2 },
              { -23583, 10, -4 },
              { -38682, 10, -4 },
              { 14482, 10, -4 },
              { 34201, 10, -4 },
              { 17063, 10, -4 },
              { -15481, 10, -4 },
              { 699, 10, -4 }
            },
            z {
              { 16253, 10, -4 },
              { -12572, 10, -4 },
              { -9241, 10, -4 },
              { -536, 10, -3 },
              { 2589, 10, -4 },
              { -1746, 10, -4 },
              { -9512, 10, -4 },
              { 1973, 10, -4 },
              { -5412, 10, -4 },
              { -523, 10, -4 },
              { 7, 10, -2 },
              { -1913, 10, -4 },
              { 5429, 10, -4 },
              { 2359, 10, -4 },
              { 1553, 10, -4 },
              { 5216, 10, -4 },
              { 9156, 10, -4 },
              { -6638, 10, -4 },
              { -5521, 10, -4 },
              { 10276, 10, -4 },
              { 2937, 10, -4 },
              { -16948, 10, -4 },
              { -14611, 10, -4 },
              { -4885, 10, -4 },
              { 8354, 10, -4 },
              { 9322, 10, -4 },
              { 8041, 10, -4 },
              { -1006, 10, -4 },
              { 1337, 10, -4 },
              { 7908, 10, -4 },
              { -1329, 10, -3 },
              { 1686, 10, -3 },
              { 3804, 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 "02A2D46400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 585635, 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 { 25401, 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 {
                  "10319926 262 18058143147541703090",
                  "10411042 1 17909825780190375735",
                  "10498660 4 18343584053196684100",
                  "10616163 171 18412544327311219991",
                  "10759866 29 18408043991948230066",
                  "10906281 52 18342750594188198045",
                  "12107183 9 17975688390408628378",
                  "12173636 292 18343011207691126740",
                  "12236239 1 18334292059488061208",
                  "12251169 10 18335415712493946857",
                  "12390115 104 17773613636992412953",
                  "12403814 3 18040994012732469293",
                  "12553582 1 17981878950179847583",
                  "12788726 201 18265049326407069459",
                  "13140716 1 18199466739676220569",
                  "13538477 17 18409722971762586112",
                  "13583140 156 17458627774859828825",
                  "13760787 19 18334576854047139254",
                  "14739800 52 18199169871875013744",
                  "14787075 74 17537721375357868890",
                  "14790565 3 18270973319312247977",
                  "15042514 8 18412547639332164467",
                  "15342168 16 17168441466338271972",
                  "15669948 3 18342450461140291623",
                  "15806764 133 17274546545826039680",
                  "16752209 62 18201424926350456935",
                  "16945 1 18272649039524994101",
                  "17492 89 18409449202279951842",
                  "19050596 39 18334006199138660496",
                  "19422 9 18334570270147448906",
                  "20510252 161 18129946796372699995",
                  "20715895 44 17614835224330903005",
                  "22182313 1 17916887767086418591",
                  "23366157 5 18049450240228364815",
                  "23402539 116 18272075086044929733",
                  "23493267 7 18342178855808789363",
                  "23557571 272 18058743510010935238",
                  "23558518 356 18120096331808203060",
                  "23559900 14 18060146393075972350",
                  "23566358 27 18187646843543823554",
                  "23598291 2 18333724728425366070",
                  "25147074 1 18187077387036032946",
                  "2748010 2 17912627292978350341",
                  "38570 142 17896630378268579260",
                  "474 4 17749395914085205836",
                  "5104073 3 18336819879664639312",
                  "633830 44 18041287621054867142",
                  "7097593 13 18117544137897956338",
                  "77492 1 18261385659510817586",
                  "9709674 26 18201722820955374919"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 40179, 10, -2 },
                  { 909, 10, -2 },
                  { 281, 10, -2 },
                  { 102, 10, -2 },
                  { 473, 10, -2 },
                  { 88, 10, -2 },
                  { -8, 10, -2 },
                  { -328, 10, -2 },
                  { -7, 10, -2 },
                  { -311, 10, -2 },
                  { 1, 10, -2 },
                  { 72, 10, -2 },
                  { 19, 10, -2 },
                  { -155, 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 { 884913, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2161, 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,
              6,
              2,
              5,
              3,
              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 {
          "27",
          "1 -0.19",
          "10 0.36",
          "11 0.09",
          "12 -0.15",
          "13 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.19",
          "18 -0.15",
          "19 0.19",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "24 0.15",
          "25 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.48",
          "5 -0.63",
          "6 0.12",
          "7 0.3",
          "8 0.18",
          "9 0.63"
        }
      },
      {
        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 { 2, 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 {
          "5",
          "1 3 acceptor",
          "1 5 acceptor",
          "6 11 17 18 19 20 21 rings",
          "6 4 5 6 8 9 10 rings",
          "6 6 8 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 1
    }
  }
}