PC-Compounds ::= {
  {
    id {
      id cid 645076
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        19,
        19,
        19
      },
      aid2 {
        17,
        17,
        18,
        33,
        4,
        6,
        19,
        18,
        6,
        18,
        8,
        9,
        10,
        11,
        12,
        13,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        14,
        29,
        15,
        30,
        16,
        31,
        16,
        32,
        17,
        34,
        35,
        36
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 12337, 10, -4 },
              { 17851, 10, -4 },
              { 51407, 10, -4 },
              { 39382, 10, -4 },
              { 38525, 10, -4 },
              { 51379, 10, -4 },
              { -46815, 10, -4 },
              { -31857, 10, -4 },
              { -52142, 10, -4 },
              { -54646, 10, -4 },
              { -49936, 10, -4 },
              { -28051, 10, -4 },
              { -22994, 10, -4 },
              { -14482, 10, -4 },
              { -9425, 10, -4 },
              { -5168, 10, -4 },
              { 898, 10, -3 },
              { 32015, 10, -4 },
              { 63641, 10, -4 },
              { -62701, 10, -4 },
              { -51449, 10, -4 },
              { -4654, 10, -3 },
              { -50859, 10, -4 },
              { -54005, 10, -4 },
              { -65295, 10, -4 },
              { -60718, 10, -4 },
              { -45108, 10, -4 },
              { -46895, 10, -4 },
              { -35111, 10, -4 },
              { -25748, 10, -4 },
              { -11373, 10, -4 },
              { -2585, 10, -4 },
              { 14194, 10, -4 },
              { 61798, 10, -4 },
              { 71152, 10, -4 },
              { 66928, 10, -4 }
            },
            y {
              { 20543, 10, -4 },
              { -1996, 10, -4 },
              { -6749, 10, -4 },
              { -12582, 10, -4 },
              { 9774, 10, -4 },
              { 6492, 10, -4 },
              { -4468, 10, -4 },
              { -927, 10, -4 },
              { -2878, 10, -4 },
              { 4972, 10, -4 },
              { -18937, 10, -4 },
              { 11711, 10, -4 },
              { -10564, 10, -4 },
              { 14922, 10, -4 },
              { -7353, 10, -4 },
              { 5391, 10, -4 },
              { 8739, 10, -4 },
              { -1827, 10, -4 },
              { -14264, 10, -4 },
              { -5763, 10, -4 },
              { 7444, 10, -4 },
              { -9192, 10, -4 },
              { 4362, 10, -4 },
              { 15452, 10, -4 },
              { 2369, 10, -4 },
              { -20913, 10, -4 },
              { -26355, 10, -4 },
              { -20791, 10, -4 },
              { 19277, 10, -4 },
              { -20566, 10, -4 },
              { 24893, 10, -4 },
              { -14973, 10, -4 },
              { -11284, 10, -4 },
              { -23329, 10, -4 },
              { -812, 10, -3 },
              { -16826, 10, -4 }
            },
            z {
              { 2933, 10, -4 },
              { -555, 10, -4 },
              { -1002, 10, -4 },
              { -2025, 10, -4 },
              { 1473, 10, -4 },
              { 1071, 10, -4 },
              { -449, 10, -4 },
              { -46, 10, -4 },
              { -14854, 10, -4 },
              { 8931, 10, -4 },
              { 4, 10, -1 },
              { -3806, 10, -4 },
              { 4059, 10, -4 },
              { -3436, 10, -4 },
              { 4428, 10, -4 },
              { 681, 10, -4 },
              { 1051, 10, -4 },
              { -403, 10, -4 },
              { -2052, 10, -4 },
              { -15495, 10, -4 },
              { -18455, 10, -4 },
              { -21853, 10, -4 },
              { 19203, 10, -4 },
              { 5804, 10, -4 },
              { 9152, 10, -4 },
              { 3509, 10, -4 },
              { -2472, 10, -4 },
              { 14369, 10, -4 },
              { -7052, 10, -4 },
              { 7148, 10, -4 },
              { -6449, 10, -4 },
              { 8048, 10, -4 },
              { -2427, 10, -4 },
              { -7871, 10, -4 },
              { -7076, 10, -4 },
              { 8045, 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 "0009D7D400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 561081, 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 { 25371, 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 {
                  "10968037 39 18260551142785433502",
                  "11315181 36 18411984662944223392",
                  "11524674 6 16917350342130681719",
                  "11578080 2 16517356679522098247",
                  "117890 112 9727638301738649658",
                  "12236239 1 17131832075233759820",
                  "12507557 5 13470687062344434035",
                  "12516196 113 18202281416349885144",
                  "12555020 224 18410003365019974935",
                  "12596602 18 15913320308395062402",
                  "12616971 3 16486964107876783628",
                  "12670543 26 18187916254067468157",
                  "13288520 33 18410294696671874813",
                  "13631057 29 11459007411348803409",
                  "13685833 64 18408890672126764579",
                  "13740256 8 18409171051564924779",
                  "13862211 1 18413666915687371271",
                  "1420 363 18335424560385136842",
                  "14251731 8 18040150725746831975",
                  "14251752 14 17385712561250919879",
                  "14251764 18 18201726171894645577",
                  "14528608 73 10737287965057343681",
                  "15188451 53 15984806182503984877",
                  "15196674 1 18410013255706703904",
                  "17834072 33 18131349747513784712",
                  "17834072 8 18187356637087861127",
                  "17844677 252 18413113857059703729",
                  "18927931 339 18335709330013363303",
                  "19141452 34 18343584079256605823",
                  "19489759 90 17313100839338602959",
                  "200 152 18060419131746402017",
                  "20374829 77 18333729126345224435",
                  "20645477 70 18341896256273405278",
                  "20871999 31 17822005372291093613",
                  "21236236 1 18340206289516084769",
                  "21267235 1 18410019814617740954",
                  "2215653 11 18410003347538899119",
                  "22224240 67 16988553607745265462",
                  "2297311 6 18410582755896890348",
                  "23035841 295 18333733507375507339",
                  "23198884 109 14779267492535158039",
                  "23402539 116 18201717349752446005",
                  "23522609 53 18122376602971201660",
                  "23557571 272 18187085001433144804",
                  "23559900 14 18335698407331443184",
                  "26918003 58 17418375791969162651",
                  "2871803 45 18260827081892307906",
                  "2916195 48 9871750187063743783",
                  "300161 21 8646481908676955108",
                  "3004659 81 18186239516220817226",
                  "314194 84 18202280324906030406",
                  "335352 9 18408885127661504717",
                  "34797466 226 13767937792507798587",
                  "351380 3 18341891883490237230",
                  "4214541 1 18410012100366139748",
                  "4463277 17 18409732858830425873",
                  "465052 167 18202006525726863974",
                  "5104073 3 18342457036535002872",
                  "542803 24 14261354673564375602",
                  "59682541 35 18201425992815675730",
                  "7495541 125 17917988416858986888"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 36024, 10, -2 },
                  { 147, 10, -1 },
                  { 162, 10, -2 },
                  { 82, 10, -2 },
                  { 1164, 10, -2 },
                  { 4, 10, -2 },
                  { -14, 10, -2 },
                  { -567, 10, -2 },
                  { -93, 10, -2 },
                  { 2, 10, -2 },
                  { 8, 10, -2 },
                  { -1, 10, 0 },
                  { -2, 10, -2 },
                  { 39, 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 { 760906, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 204, 10, 0 }
              }
            }
          }
        },
        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,
              7,
              4,
              8,
              2,
              3,
              5,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.57",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.09",
          "17 0.54",
          "18 0.58",
          "19 0.26",
          "2 -0.49",
          "29 0.15",
          "3 0.58",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.37",
          "4 -0.71",
          "5 -0.23",
          "6 -0.42",
          "7 0.14",
          "8 -0.14"
        }
      },
      {
        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 { 4, 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 1 acceptor",
          "1 2 donor",
          "4 7 9 10 11 hydrophobe",
          "5 3 4 5 6 18 rings",
          "6 8 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 3
    }
  }
}