PC-Compounds ::= {
  {
    id {
      id cid 65096
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        2,
        5,
        6,
        7,
        19,
        18,
        21,
        20,
        38,
        13,
        14,
        26,
        15,
        20,
        31,
        11,
        12,
        14,
        13,
        16,
        15,
        23,
        24,
        17,
        25,
        27,
        28,
        18,
        29,
        19,
        30,
        19,
        22,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { -41924, 10, -4 },
              { -28876, 10, -4 },
              { -15361, 10, -4 },
              { 31747, 10, -4 },
              { -54657, 10, -4 },
              { -41918, 10, -4 },
              { -42312, 10, -4 },
              { 10181, 10, -4 },
              { 36659, 10, -4 },
              { 21723, 10, -4 },
              { 9226, 10, -4 },
              { 32508, 10, -4 },
              { 2176, 10, -4 },
              { 22014, 10, -4 },
              { 42746, 10, -4 },
              { 3216, 10, -4 },
              { -10634, 10, -4 },
              { -9594, 10, -4 },
              { -16394, 10, -4 },
              { 31648, 10, -4 },
              { -7778, 10, -4 },
              { 25602, 10, -4 },
              { 37858, 10, -4 },
              { 2814, 10, -3 },
              { 29568, 10, -4 },
              { 7678, 10, -4 },
              { 50285, 10, -4 },
              { 4786, 10, -3 },
              { 8952, 10, -4 },
              { -15873, 10, -4 },
              { 35843, 10, -4 },
              { -13863, 10, -4 },
              { 1435, 10, -4 },
              { -5914, 10, -4 },
              { 28424, 10, -4 },
              { 14717, 10, -4 },
              { 29085, 10, -4 },
              { -54253, 10, -4 }
            },
            y {
              { 2034, 10, -4 },
              { -184, 10, -3 },
              { -20674, 10, -4 },
              { -784, 10, -4 },
              { -1406, 10, -4 },
              { 1634, 10, -3 },
              { -7224, 10, -4 },
              { 26937, 10, -4 },
              { -12456, 10, -4 },
              { 12412, 10, -4 },
              { 648, 10, -3 },
              { 6272, 10, -4 },
              { 15802, 10, -4 },
              { 24983, 10, -4 },
              { -1665, 10, -4 },
              { -5962, 10, -4 },
              { 13291, 10, -4 },
              { -8611, 10, -4 },
              { 881, 10, -4 },
              { -11097, 10, -4 },
              { -29851, 10, -4 },
              { -23862, 10, -4 },
              { 14076, 10, -4 },
              { -352, 10, -4 },
              { 32716, 10, -4 },
              { 35335, 10, -4 },
              { -6034, 10, -4 },
              { 4972, 10, -4 },
              { -12936, 10, -4 },
              { 20713, 10, -4 },
              { -21408, 10, -4 },
              { -38882, 10, -4 },
              { -32877, 10, -4 },
              { -25984, 10, -4 },
              { -25134, 10, -4 },
              { -23247, 10, -4 },
              { -32603, 10, -4 },
              { -10142, 10, -4 }
            },
            z {
              { 248, 10, -4 },
              { 9442, 10, -4 },
              { -5665, 10, -4 },
              { 18611, 10, -4 },
              { 9867, 10, -4 },
              { -2198, 10, -4 },
              { -10924, 10, -4 },
              { 3667, 10, -4 },
              { -935, 10, -4 },
              { -8519, 10, -4 },
              { -5181, 10, -4 },
              { -16525, 10, -4 },
              { 2465, 10, -4 },
              { -2935, 10, -4 },
              { -8241, 10, -4 },
              { -794, 10, -3 },
              { 7508, 10, -4 },
              { -2961, 10, -4 },
              { 4644, 10, -4 },
              { 11939, 10, -4 },
              { -13505, 10, -4 },
              { 17139, 10, -4 },
              { -22086, 10, -4 },
              { -24108, 10, -4 },
              { -3051, 10, -4 },
              { 8702, 10, -4 },
              { -1487, 10, -3 },
              { -1174, 10, -4 },
              { -13913, 10, -4 },
              { 13445, 10, -4 },
              { -5663, 10, -4 },
              { -14663, 10, -4 },
              { -841, 10, -3 },
              { -23583, 10, -4 },
              { 27628, 10, -4 },
              { 16365, 10, -4 },
              { 11571, 10, -4 },
              { 14421, 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 "0000FE4800000012"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 434457, 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 { 55972, 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 {
                  "10062212 137 18340765958182570001",
                  "10064457 181 17459766997660466690",
                  "11578080 2 18042660902573129364",
                  "12553582 1 18336537257831660290",
                  "12592029 89 18411145718893670483",
                  "12670545 2 18408045091364886446",
                  "13140716 1 18199753711551647874",
                  "13538477 17 18340209690887096542",
                  "13583140 156 18041570255493198371",
                  "14178342 30 17908407405610129976",
                  "14573314 32 16298103177379890623",
                  "15375462 189 18260265248640985018",
                  "16752209 62 18341618061976397436",
                  "16945 1 18057629679141769540",
                  "17349148 13 17988923366643763143",
                  "18186145 218 18201722881638785293",
                  "20600515 1 17988913492408500328",
                  "20645477 70 18335431183135030124",
                  "23402539 116 17988928846753267733",
                  "23557571 272 16199876059813166169",
                  "23558518 356 17545039767659593484",
                  "23559900 14 17560809861347641452",
                  "2748010 2 17839193908660697933",
                  "34934 24 18270123547205250524",
                  "4072396 5 18269832021962401275",
                  "4340502 62 17531822358130342656",
                  "465052 167 18334870419594444627",
                  "484985 159 14788517417915363242",
                  "74978 22 18270683206717487124",
                  "8272917 22 17749398026723441866",
                  "8509985 295 18335698300252425893"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41142, 10, -2 },
                  { 831, 10, -2 },
                  { 268, 10, -2 },
                  { 145, 10, -2 },
                  { 74, 10, -1 },
                  { 44, 10, -2 },
                  { 19, 10, -2 },
                  { 46, 10, -2 },
                  { 54, 10, -2 },
                  { -104, 10, -2 },
                  { -12, 10, -2 },
                  { -96, 10, -2 },
                  { 64, 10, -2 },
                  { -134, 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 { 861496, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2354, 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 {
              18,
              60,
              67,
              59,
              51,
              50,
              34,
              65,
              38,
              8,
              7,
              35,
              30,
              62,
              25,
              19,
              58,
              6,
              47,
              61,
              52,
              46,
              36,
              49,
              2,
              48,
              14,
              11,
              66,
              29,
              41,
              68,
              57,
              10,
              28,
              3,
              64,
              55,
              13,
              42,
              44,
              21,
              22,
              54,
              9,
              33,
              43,
              16,
              40,
              56,
              5,
              37,
              31,
              15,
              63,
              1,
              17,
              20,
              45,
              23,
              27,
              53,
              32,
              4,
              26,
              12,
              24,
              39
            }
          }
        }
      }
    },
    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 1.67",
          "10 -0.18",
          "12 0.18",
          "13 -0.15",
          "14 -0.3",
          "15 0.3",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 0.08",
          "2 -0.27",
          "20 0.57",
          "21 0.28",
          "22 0.06",
          "25 0.15",
          "26 0.27",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.37",
          "38 0.5",
          "4 -0.57",
          "5 -0.68",
          "6 -0.65",
          "7 -0.65",
          "8 0.03",
          "9 -0.73"
        }
      },
      {
        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 { 7, 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 {
          "11",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "4 1 5 6 7 anion",
          "5 8 10 11 13 14 rings",
          "6 11 13 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}