PC-Compounds ::= {
  {
    id {
      id cid 1086050
    },
    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,
        46
      },
      element {
        cl,
        s,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        20,
        20,
        20,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        22,
        18,
        21,
        19,
        7,
        8,
        11,
        9,
        10,
        12,
        17,
        19,
        42,
        9,
        27,
        28,
        10,
        29,
        30,
        31,
        32,
        33,
        34,
        13,
        14,
        35,
        36,
        37,
        15,
        38,
        16,
        39,
        17,
        40,
        17,
        41,
        19,
        22,
        21,
        22,
        23,
        24,
        25,
        43,
        26,
        44,
        26,
        45,
        46
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 31731, 10, -4 },
              { 40735, 10, -4 },
              { 14041, 10, -4 },
              { -47379, 10, -4 },
              { -7589, 10, -3 },
              { 872, 10, -3 },
              { -54795, 10, -4 },
              { -54334, 10, -4 },
              { -68936, 10, -4 },
              { -68481, 10, -4 },
              { -33392, 10, -4 },
              { -89562, 10, -4 },
              { -26437, 10, -4 },
              { -25841, 10, -4 },
              { -12494, 10, -4 },
              { -11899, 10, -4 },
              { -5226, 10, -4 },
              { 31642, 10, -4 },
              { 17143, 10, -4 },
              { 52251, 10, -4 },
              { 54969, 10, -4 },
              { 38364, 10, -4 },
              { 62957, 10, -4 },
              { 67957, 10, -4 },
              { 75853, 10, -4 },
              { 78304, 10, -4 },
              { -49758, 10, -4 },
              { -55346, 10, -4 },
              { -54747, 10, -4 },
              { -49033, 10, -4 },
              { -74433, 10, -4 },
              { -68409, 10, -4 },
              { -67935, 10, -4 },
              { -73643, 10, -4 },
              { -89852, 10, -4 },
              { -95198, 10, -4 },
              { -94866, 10, -4 },
              { -31761, 10, -4 },
              { -3084, 10, -3 },
              { -7417, 10, -4 },
              { -7137, 10, -4 },
              { 1297, 10, -3 },
              { 61292, 10, -4 },
              { 69968, 10, -4 },
              { 83986, 10, -4 },
              { 88365, 10, -4 }
            },
            y {
              { 20946, 10, -4 },
              { -17434, 10, -4 },
              { -16511, 10, -4 },
              { 806, 10, -4 },
              { 413, 10, -4 },
              { 1195, 10, -4 },
              { 13309, 10, -4 },
              { -11413, 10, -4 },
              { 12095, 10, -4 },
              { -11829, 10, -4 },
              { 897, 10, -4 },
              { -331, 10, -4 },
              { 10246, 10, -4 },
              { -8355, 10, -4 },
              { 10342, 10, -4 },
              { -8259, 10, -4 },
              { 1089, 10, -4 },
              { -4821, 10, -4 },
              { -7409, 10, -4 },
              { 5044, 10, -4 },
              { -7713, 10, -4 },
              { 6458, 10, -4 },
              { 14251, 10, -4 },
              { -11449, 10, -4 },
              { 10576, 10, -4 },
              { -2145, 10, -4 },
              { 21616, 10, -4 },
              { 15727, 10, -4 },
              { -11705, 10, -4 },
              { -2043, 10, -3 },
              { 21258, 10, -4 },
              { 11459, 10, -4 },
              { -13235, 10, -4 },
              { -20565, 10, -4 },
              { -1364, 10, -4 },
              { 8649, 10, -4 },
              { -8843, 10, -4 },
              { 17527, 10, -4 },
              { -15646, 10, -4 },
              { 17665, 10, -4 },
              { -15752, 10, -4 },
              { 8281, 10, -4 },
              { 24277, 10, -4 },
              { -21386, 10, -4 },
              { 17728, 10, -4 },
              { -4912, 10, -4 }
            },
            z {
              { -11393, 10, -4 },
              { 3925, 10, -4 },
              { -12029, 10, -4 },
              { 806, 10, -4 },
              { 2509, 10, -4 },
              { 2505, 10, -4 },
              { 2708, 10, -4 },
              { 5043, 10, -4 },
              { -3026, 10, -4 },
              { -776, 10, -4 },
              { 1238, 10, -4 },
              { -2631, 10, -4 },
              { 9162, 10, -4 },
              { -6245, 10, -4 },
              { 9583, 10, -4 },
              { -5822, 10, -4 },
              { 2093, 10, -4 },
              { -237, 10, -3 },
              { -4422, 10, -4 },
              { -1611, 10, -4 },
              { 3428, 10, -4 },
              { -4954, 10, -4 },
              { -2652, 10, -4 },
              { 7402, 10, -4 },
              { 1279, 10, -4 },
              { 6251, 10, -4 },
              { -2392, 10, -4 },
              { 134, 10, -2 },
              { 16009, 10, -4 },
              { 1769, 10, -4 },
              { -555, 10, -4 },
              { -1398, 10, -3 },
              { -11656, 10, -4 },
              { 339, 10, -3 },
              { -13539, 10, -4 },
              { 133, 10, -4 },
              { 1781, 10, -4 },
              { 1523, 10, -3 },
              { -12587, 10, -4 },
              { 1581, 10, -3 },
              { -11963, 10, -4 },
              { 8447, 10, -4 },
              { -6516, 10, -4 },
              { 11305, 10, -4 },
              { 431, 10, -4 },
              { 9284, 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 "0010926200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 850359, 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 { 40662, 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 18341894099455926510",
                  "10050765 1 17982737376565382755",
                  "10162869 55 18335696182997079759",
                  "10299344 5 18410572890061612187",
                  "10319688 140 14260809234641514468",
                  "10835480 77 18340767027840754765",
                  "11315181 36 18272934921760675505",
                  "11638347 137 17676487224911382418",
                  "11719270 70 18272088279741838422",
                  "11724838 91 18412825802408983822",
                  "12107698 1 17749107785755871524",
                  "12166972 35 18408324406506569944",
                  "12236239 1 18411138034996353874",
                  "12516196 113 14979956965287329115",
                  "12741549 16 16732975432735606548",
                  "12838862 33 17917415519597744873",
                  "13533116 47 17023457552364937170",
                  "13835254 42 16701472152282543016",
                  "13885169 127 18114179714364055301",
                  "13914758 101 17748825189760839625",
                  "14118638 360 16343432708465859106",
                  "14123256 10 17704071793702747689",
                  "14170010 4 18040435508302145308",
                  "14251764 18 18409729568832424396",
                  "14251764 46 18343301466208279715",
                  "15131766 46 17607537026933204548",
                  "15183329 4 18409176501936809605",
                  "15419008 145 18261383396332896672",
                  "15461852 350 17417807374907320551",
                  "15840311 113 18410576224122487004",
                  "15849732 13 18412545418127015805",
                  "16120349 18 18335979848386291348",
                  "16989713 51 17130696366392494831",
                  "18335252 98 18272374178946125583",
                  "19301679 30 18117832210914935914",
                  "20157964 124 18408606946629323602",
                  "21150785 3 17060620006138758149",
                  "21267235 1 18335139757731983406",
                  "21315763 28 18334294271248558037",
                  "22224240 67 17603303756604663618",
                  "23559900 14 17895477041525021921",
                  "249057 25 18261970586633421725",
                  "249057 3 18040718090879160839",
                  "335352 9 18060695101508722421",
                  "3411729 13 14057869212981812062",
                  "34797466 226 16558755637702710696",
                  "4073 2 17749397013116799130",
                  "4098825 35 18114177523493319829",
                  "4325135 7 18411982468516394551",
                  "4339292 15 17417238966868722063",
                  "5283156 175 18411982450972567522",
                  "5486654 2 17561365088527819382",
                  "59682541 35 17775001319086663683",
                  "59755656 520 17748823051178681355",
                  "67123 10 18410291420207933315",
                  "99344 41 18407759218563756275"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51997, 10, -2 },
                  { 2614, 10, -2 },
                  { 165, 10, -2 },
                  { 9, 10, -1 },
                  { 1739, 10, -2 },
                  { 18, 10, -2 },
                  { 3, 10, -2 },
                  { 13, 10, -1 },
                  { -223, 10, -2 },
                  { -109, 10, -2 },
                  { 18, 10, -2 },
                  { -24, 10, -2 },
                  { 4, 10, -2 },
                  { -86, 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 { 1109703, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2917, 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,
              11,
              8,
              3,
              4,
              13,
              5,
              6,
              14,
              12,
              10,
              7,
              2,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.12",
          "10 0.27",
          "11 0.1",
          "12 0.27",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.12",
          "18 -0.05",
          "19 0.71",
          "2 -0.08",
          "21 0.04",
          "22 0.12",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.57",
          "38 0.15",
          "39 0.15",
          "4 -0.84",
          "40 0.15",
          "41 0.15",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.81",
          "6 -0.55",
          "7 0.37",
          "8 0.37",
          "9 0.27"
        }
      },
      {
        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 { 52, 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 {
          "8",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 6 donor",
          "5 2 18 20 21 22 rings",
          "6 11 13 14 15 16 17 rings",
          "6 20 21 23 24 25 26 rings",
          "6 4 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 2
    }
  }
}