PC-Compounds ::= {
  {
    id {
      id cid 97226
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        17,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        18,
        19,
        8,
        39,
        16,
        19,
        26,
        43,
        10,
        12,
        16,
        15,
        23,
        9,
        17,
        19,
        11,
        13,
        13,
        15,
        16,
        18,
        14,
        28,
        29,
        30,
        15,
        20,
        22,
        31,
        32,
        33,
        34,
        21,
        35,
        23,
        24,
        36,
        37,
        38,
        25,
        26,
        40,
        27,
        41,
        27,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 17,
        bottom 9,
        below 19,
        parity counterclockwise,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { -51271, 10, -4 },
              { -3179, 10, -3 },
              { -19582, 10, -4 },
              { -56405, 10, -4 },
              { 75485, 10, -4 },
              { -395, 10, -3 },
              { 20237, 10, -4 },
              { -35469, 10, -4 },
              { -24539, 10, -4 },
              { -1016, 10, -4 },
              { -27657, 10, -4 },
              { 8403, 10, -4 },
              { -10643, 10, -4 },
              { 19048, 10, -4 },
              { 13463, 10, -4 },
              { -16819, 10, -4 },
              { -38187, 10, -4 },
              { -41849, 10, -4 },
              { -4847, 10, -3 },
              { 32748, 10, -4 },
              { 40384, 10, -4 },
              { -48981, 10, -4 },
              { 33684, 10, -4 },
              { 54413, 10, -4 },
              { 41456, 10, -4 },
              { 61894, 10, -4 },
              { 55415, 10, -4 },
              { 8579, 10, -4 },
              { 8544, 10, -4 },
              { -8299, 10, -4 },
              { -41164, 10, -4 },
              { -2907, 10, -3 },
              { -44811, 10, -4 },
              { -43174, 10, -4 },
              { 37447, 10, -4 },
              { -58854, 10, -4 },
              { -46849, 10, -4 },
              { -49706, 10, -4 },
              { -29536, 10, -4 },
              { 59567, 10, -4 },
              { 36647, 10, -4 },
              { 61086, 10, -4 },
              { 79015, 10, -4 }
            },
            y {
              { -6681, 10, -4 },
              { 22565, 10, -4 },
              { -34072, 10, -4 },
              { 13698, 10, -4 },
              { 6606, 10, -4 },
              { -17073, 10, -4 },
              { 953, 10, -3 },
              { 11724, 10, -4 },
              { 1394, 10, -4 },
              { -3552, 10, -4 },
              { -11669, 10, -4 },
              { -25169, 10, -4 },
              { 5695, 10, -4 },
              { -1471, 10, -3 },
              { -2021, 10, -4 },
              { -22121, 10, -4 },
              { 17186, 10, -4 },
              { -1619, 10, -3 },
              { 6416, 10, -4 },
              { -15842, 10, -4 },
              { -4066, 10, -4 },
              { 27819, 10, -4 },
              { 8484, 10, -4 },
              { -4562, 10, -4 },
              { 20005, 10, -4 },
              { 7165, 10, -4 },
              { 19442, 10, -4 },
              { -30951, 10, -4 },
              { -31794, 10, -4 },
              { 16273, 10, -4 },
              { 9177, 10, -4 },
              { 21762, 10, -4 },
              { -18373, 10, -4 },
              { -25334, 10, -4 },
              { -2562, 10, -3 },
              { 23646, 10, -4 },
              { 35817, 10, -4 },
              { 32471, 10, -4 },
              { 1893, 10, -3 },
              { -14138, 10, -4 },
              { 2976, 10, -3 },
              { 28702, 10, -4 },
              { 1566, 10, -3 }
            },
            z {
              { 4153, 10, -4 },
              { 8748, 10, -4 },
              { -1899, 10, -4 },
              { 12049, 10, -4 },
              { 489, 10, -4 },
              { -754, 10, -4 },
              { 555, 10, -4 },
              { 185, 10, -4 },
              { 96, 10, -4 },
              { -87, 10, -4 },
              { -688, 10, -4 },
              { -1115, 10, -4 },
              { 292, 10, -4 },
              { -603, 10, -4 },
              { -5, 10, -4 },
              { -1161, 10, -4 },
              { -1385, 10, -3 },
              { -1273, 10, -4 },
              { 6113, 10, -4 },
              { -642, 10, -4 },
              { -73, 10, -4 },
              { -13615, 10, -4 },
              { 521, 10, -4 },
              { -81, 10, -4 },
              { 1082, 10, -4 },
              { 49, 10, -3 },
              { 1072, 10, -4 },
              { -10401, 10, -4 },
              { 7589, 10, -4 },
              { 664, 10, -4 },
              { -20728, 10, -4 },
              { -17902, 10, -4 },
              { -11587, 10, -4 },
              { 4604, 10, -4 },
              { -1104, 10, -4 },
              { -1143, 10, -3 },
              { -6459, 10, -4 },
              { -23512, 10, -4 },
              { 17487, 10, -4 },
              { -531, 10, -4 },
              { 1544, 10, -4 },
              { 1525, 10, -4 },
              { 929, 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 "00017BCA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 789249, 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 { 61147, 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 18114185220164027897",
                  "10165383 225 18342461426803864697",
                  "10411042 1 17763181745477980599",
                  "11578080 2 17097474432931217751",
                  "11595378 159 17095792244396722964",
                  "12107183 9 18119237377657817682",
                  "12236239 1 18060701684691455514",
                  "12390115 104 18272103677256967217",
                  "12403259 118 17313111817465234493",
                  "12403259 415 18262523589441780021",
                  "12788726 201 17131560418367821952",
                  "13402501 40 18409164398560824252",
                  "13631057 29 18270395122451376055",
                  "13785724 45 17906168457051615018",
                  "14790565 3 18411986857714599128",
                  "15042514 8 18049163564320850931",
                  "15183329 4 18410288121330048208",
                  "15196674 1 18411700989239682062",
                  "15927050 60 18409166628229866226",
                  "17844677 252 18338523066125989760",
                  "18608769 82 18339645663145252163",
                  "19611394 137 17898303942029033035",
                  "20281389 69 18334011701245305376",
                  "20645477 56 18410857672263283027",
                  "21033648 144 18042677313626784573",
                  "21033648 29 18337095813580416049",
                  "21236236 1 18341330088962139783",
                  "21267235 1 18338524143978320618",
                  "21279426 13 18341618075605065694",
                  "21315764 268 18337949116418730924",
                  "21421861 104 17895744090371399386",
                  "21709351 56 18411975897338017660",
                  "21756936 100 18202559587958467085",
                  "21859007 373 17679008306094446412",
                  "23227448 37 18411980294920246583",
                  "23559900 14 18202280329965784976",
                  "2838139 119 18410284826948052012",
                  "335352 9 18412265035137550134",
                  "350125 39 18338800125248325833",
                  "3545911 37 18413109476625032736",
                  "4073 2 18115311215283006650",
                  "4214541 1 18411418449089768624",
                  "5104073 3 18334298634508323531",
                  "59755656 215 18341618097095466566",
                  "59755656 520 17313101986316807522",
                  "6327066 14 18189043210600186501",
                  "633830 44 17843971343087613165",
                  "7808743 9 18411134766204637906",
                  "9981440 41 18334860536527011547"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51634, 10, -2 },
                  { 1516, 10, -2 },
                  { 295, 10, -2 },
                  { 83, 10, -2 },
                  { 1262, 10, -2 },
                  { 67, 10, -2 },
                  { 8, 10, -2 },
                  { -879, 10, -2 },
                  { -75, 10, -2 },
                  { -218, 10, -2 },
                  { 44, 10, -2 },
                  { -103, 10, -2 },
                  { -41, 10, -2 },
                  { 56, 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 { 1176474, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2671, 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 "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.43",
          "10 0.08",
          "11 -0.12",
          "12 0.44",
          "13 -0.15",
          "14 -0.14",
          "15 0.34",
          "16 0.62",
          "18 0.42",
          "19 0.66",
          "2 -0.68",
          "20 -0.15",
          "23 0.31",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "3 -0.57",
          "30 0.15",
          "35 0.15",
          "39 0.4",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.45",
          "5 -0.53",
          "6 -0.47",
          "7 -0.62",
          "8 0.48",
          "9 -0.14"
        }
      },
      {
        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 { 18, 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 {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 acceptor",
          "5 6 10 12 14 15 rings",
          "6 1 8 9 11 18 19 rings",
          "6 21 23 24 25 26 27 rings",
          "6 6 9 10 11 13 16 rings",
          "6 7 14 15 20 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}