PC-Compounds ::= {
  {
    id {
      id cid 1021466
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        25
      },
      aid2 {
        11,
        16,
        8,
        12,
        17,
        37,
        17,
        18,
        24,
        25,
        16,
        18,
        36,
        9,
        13,
        14,
        10,
        26,
        27,
        11,
        15,
        12,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        16,
        17,
        19,
        20,
        21,
        22,
        38,
        23,
        39,
        24,
        40,
        24,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 12852, 10, -4 },
              { 52458, 10, -4 },
              { 23829, 10, -4 },
              { 4475, 10, -4 },
              { -148, 10, -2 },
              { -6996, 10, -3 },
              { -6864, 10, -4 },
              { 54443, 10, -4 },
              { 43004, 10, -4 },
              { 29733, 10, -4 },
              { 28899, 10, -4 },
              { 40628, 10, -4 },
              { 67725, 10, -4 },
              { 55733, 10, -4 },
              { 16841, 10, -4 },
              { 6751, 10, -4 },
              { 1424, 10, -3 },
              { -16808, 10, -4 },
              { -30904, 10, -4 },
              { -40825, 10, -4 },
              { -336, 10, -2 },
              { -54052, 10, -4 },
              { -46827, 10, -4 },
              { -57054, 10, -4 },
              { -79919, 10, -4 },
              { 43298, 10, -4 },
              { 44403, 10, -4 },
              { 39414, 10, -4 },
              { 42096, 10, -4 },
              { 67471, 10, -4 },
              { 75991, 10, -4 },
              { 7003, 10, -3 },
              { 58612, 10, -4 },
              { 63264, 10, -4 },
              { 46377, 10, -4 },
              { -994, 10, -3 },
              { 21885, 10, -4 },
              { -38644, 10, -4 },
              { -25997, 10, -4 },
              { -61497, 10, -4 },
              { -49118, 10, -4 },
              { -78521, 10, -4 },
              { -80434, 10, -4 },
              { -89586, 10, -4 }
            },
            y {
              { -17457, 10, -4 },
              { -13842, 10, -4 },
              { 29045, 10, -4 },
              { 27897, 10, -4 },
              { -22239, 10, -4 },
              { 7559, 10, -4 },
              { -7, 10, -3 },
              { -966, 10, -4 },
              { 867, 10, -3 },
              { 1868, 10, -4 },
              { -11878, 10, -4 },
              { -21042, 10, -4 },
              { 4369, 10, -4 },
              { -2284, 10, -4 },
              { 7928, 10, -4 },
              { -1447, 10, -4 },
              { 22097, 10, -4 },
              { -1015, 10, -3 },
              { -5453, 10, -4 },
              { -13708, 10, -4 },
              { 7009, 10, -4 },
              { -93, 10, -2 },
              { 11419, 10, -4 },
              { 3264, 10, -4 },
              { -129, 10, -3 },
              { 17661, 10, -4 },
              { 11776, 10, -4 },
              { -29323, 10, -4 },
              { -25269, 10, -4 },
              { 4899, 10, -4 },
              { -2364, 10, -4 },
              { 14335, 10, -4 },
              { 724, 10, -3 },
              { -9808, 10, -4 },
              { -5489, 10, -4 },
              { 9584, 10, -4 },
              { 38658, 10, -4 },
              { -23489, 10, -4 },
              { 13499, 10, -4 },
              { -16131, 10, -4 },
              { 21179, 10, -4 },
              { -3171, 10, -4 },
              { -10558, 10, -4 },
              { 3729, 10, -4 }
            },
            z {
              { 278, 10, -4 },
              { 4493, 10, -4 },
              { 8762, 10, -4 },
              { -3102, 10, -4 },
              { -636, 10, -4 },
              { -1867, 10, -4 },
              { 504, 10, -4 },
              { -1747, 10, -4 },
              { 2347, 10, -4 },
              { 1528, 10, -4 },
              { 984, 10, -4 },
              { 594, 10, -4 },
              { 3796, 10, -4 },
              { -17007, 10, -4 },
              { 1452, 10, -4 },
              { 797, 10, -4 },
              { 1946, 10, -4 },
              { -178, 10, -4 },
              { -621, 10, -4 },
              { 4237, 10, -4 },
              { -5877, 10, -4 },
              { 3817, 10, -4 },
              { -6297, 10, -4 },
              { -1447, 10, -4 },
              { 3244, 10, -4 },
              { -3911, 10, -4 },
              { 12786, 10, -4 },
              { 7648, 10, -4 },
              { -9398, 10, -4 },
              { 14743, 10, -4 },
              { 1244, 10, -4 },
              { -109, 10, -4 },
              { -21589, 10, -4 },
              { -19607, 10, -4 },
              { -21697, 10, -4 },
              { 123, 10, -3 },
              { 8982, 10, -4 },
              { 8422, 10, -4 },
              { -1009, 10, -3 },
              { 7761, 10, -4 },
              { -10488, 10, -4 },
              { 13943, 10, -4 },
              { -257, 10, -3 },
              { 2119, 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 "000F961A00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 857888, 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 { 55941, 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 {
                  "10 15 17967814967814277754",
                  "10411042 1 18123751955601670514",
                  "10673678 19 17605857999863132052",
                  "10688039 33 18113617841878116300",
                  "10906281 52 18339380590315945450",
                  "11421498 54 14346060997865996356",
                  "11578080 2 17058064843936481690",
                  "11646440 116 18272937128477352881",
                  "12166972 35 18060136561674753489",
                  "12236239 1 17489586783512643775",
                  "12403259 415 18187634813466729317",
                  "12516196 113 18341892982853983416",
                  "12838862 33 18339906182844214840",
                  "13402501 40 18334856100125740525",
                  "13533116 47 14189303616857173438",
                  "13685833 64 18408604755863517961",
                  "14170010 4 18413105073830146665",
                  "14251764 18 18334577941175200423",
                  "14294032 229 16342321060051738457",
                  "14341114 176 18408606963772126649",
                  "14464042 87 18131355176421155657",
                  "14617045 38 18407761425838881631",
                  "14849402 71 18412267272083067769",
                  "14933364 13 18335422365968019963",
                  "15183329 4 18411985745349672601",
                  "15849732 13 17775286075112043773",
                  "1601671 61 18411698790422005454",
                  "16087824 20 18411139095495248908",
                  "18608769 82 17894918464386449827",
                  "20281389 69 18113897147906475869",
                  "21033648 29 17916570068302571602",
                  "21267235 1 18411422782395246214",
                  "21279426 13 18265330595161292956",
                  "21285901 2 18270688545741690118",
                  "21641784 216 18042421157387689324",
                  "21709351 56 18341887541541947975",
                  "21792934 111 18340192008923353752",
                  "21792961 116 18188206499283332214",
                  "221357 26 18410008819369756877",
                  "22224240 67 13912325698517551137",
                  "23559900 14 18410568531091787097",
                  "24771293 8 18057586863314630344",
                  "29717793 49 17203333303629718900",
                  "3004659 81 18114181883560377890",
                  "3178227 256 18334869311745973203",
                  "335352 9 18411699910843941663",
                  "3411729 13 18196363939554446272",
                  "34797466 226 17060621105592454544",
                  "34934 24 18411694401118838446",
                  "350125 39 18408886226814514021",
                  "3545911 37 18409448090183115059",
                  "4073 2 17968100879513856787",
                  "4093350 32 17131834291938453716",
                  "4340502 62 16443062799160715658",
                  "5104073 3 18337109063775681259",
                  "58260988 393 14924216106488591390",
                  "58260988 647 14635696503577488264",
                  "59755656 215 18410013217321303007",
                  "59755656 520 17676483973948628603",
                  "6328613 192 18334864956095662588",
                  "70251023 43 18122629349713399610"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48401, 10, -2 },
                  { 1823, 10, -2 },
                  { 225, 10, -2 },
                  { 82, 10, -2 },
                  { 1724, 10, -2 },
                  { 84, 10, -2 },
                  { 19, 10, -2 },
                  { -38, 10, -2 },
                  { 47, 10, -2 },
                  { -133, 10, -2 },
                  { -26, 10, -2 },
                  { -61, 10, -2 },
                  { 7, 10, -2 },
                  { 68, 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 { 1035068, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2711, 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 {
              2,
              4,
              10,
              11,
              9,
              3,
              8,
              1,
              7,
              6,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.08",
          "10 -0.18",
          "11 -0.14",
          "12 0.46",
          "15 -0.09",
          "16 0.1",
          "17 0.81",
          "18 0.54",
          "19 0.09",
          "2 -0.56",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 0.28",
          "3 -0.65",
          "36 0.37",
          "37 0.5",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "5 -0.57",
          "6 -0.36",
          "7 -0.49",
          "8 0.28",
          "9 0.18"
        }
      },
      {
        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 { 58, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "3 3 4 17 anion",
          "3 8 13 14 hydrophobe",
          "5 1 10 11 15 16 rings",
          "6 19 20 21 22 23 24 rings",
          "6 2 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}