PC-Compounds ::= {
  {
    id {
      id cid 1908
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        4,
        5,
        6,
        21,
        14,
        16,
        35,
        12,
        16,
        17,
        11,
        13,
        24,
        14,
        16,
        20,
        12,
        13,
        12,
        14,
        15,
        18,
        19,
        25,
        26,
        27,
        22,
        28,
        23,
        29,
        30,
        31,
        32,
        22,
        23,
        33,
        34
      },
      order {
        single,
        double,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -58145, 10, -4 },
              { 34049, 10, -4 },
              { 56882, 10, -4 },
              { -62678, 10, -4 },
              { -62738, 10, -4 },
              { -62116, 10, -4 },
              { 33614, 10, -4 },
              { 9097, 10, -4 },
              { 45745, 10, -4 },
              { 9155, 10, -4 },
              { 22216, 10, -4 },
              { 21966, 10, -4 },
              { 162, 10, -3 },
              { 34112, 10, -4 },
              { -12808, 10, -4 },
              { 46183, 10, -4 },
              { 32925, 10, -4 },
              { -1994, 10, -3 },
              { -196, 10, -2 },
              { 58583, 10, -4 },
              { -40689, 10, -4 },
              { -33887, 10, -4 },
              { -33546, 10, -4 },
              { 5661, 10, -4 },
              { 42879, 10, -4 },
              { 27498, 10, -4 },
              { 27609, 10, -4 },
              { -14834, 10, -4 },
              { -14342, 10, -4 },
              { 57526, 10, -4 },
              { 64157, 10, -4 },
              { 64276, 10, -4 },
              { -39244, 10, -4 },
              { -38627, 10, -4 },
              { -59921, 10, -4 }
            },
            y {
              { -615, 10, -4 },
              { -27248, 10, -4 },
              { 13632, 10, -4 },
              { 605, 10, -3 },
              { 8326, 10, -4 },
              { -14609, 10, -4 },
              { 14002, 10, -4 },
              { -10919, 10, -4 },
              { -6898, 10, -4 },
              { 11301, 10, -4 },
              { -7151, 10, -4 },
              { 6483, 10, -4 },
              { 538, 10, -4 },
              { -15012, 10, -4 },
              { 261, 10, -4 },
              { 7465, 10, -4 },
              { 28514, 10, -4 },
              { 11043, 10, -4 },
              { -1079, 10, -3 },
              { -13815, 10, -4 },
              { -275, 10, -4 },
              { 10775, 10, -4 },
              { -11058, 10, -4 },
              { -2039, 10, -3 },
              { 33006, 10, -4 },
              { 31069, 10, -4 },
              { 32538, 10, -4 },
              { 19747, 10, -4 },
              { -19289, 10, -4 },
              { -2465, 10, -3 },
              { -11458, 10, -4 },
              { -10033, 10, -4 },
              { 1931, 10, -3 },
              { -19723, 10, -4 },
              { 15422, 10, -4 }
            },
            z {
              { -571, 10, -4 },
              { -2175, 10, -4 },
              { 1315, 10, -4 },
              { 13654, 10, -4 },
              { -11101, 10, -4 },
              { -468, 10, -4 },
              { 1193, 10, -4 },
              { -1009, 10, -4 },
              { -434, 10, -4 },
              { 807, 10, -4 },
              { -62, 10, -3 },
              { 495, 10, -4 },
              { -12, 10, -3 },
              { -1177, 10, -4 },
              { -229, 10, -4 },
              { 738, 10, -4 },
              { 2383, 10, -4 },
              { -5451, 10, -4 },
              { 4887, 10, -4 },
              { -904, 10, -4 },
              { -439, 10, -4 },
              { -5555, 10, -4 },
              { 4782, 10, -4 },
              { -1927, 10, -4 },
              { 2816, 10, -4 },
              { 11537, 10, -4 },
              { -6295, 10, -4 },
              { -9502, 10, -4 },
              { 9164, 10, -4 },
              { -1785, 10, -4 },
              { 8218, 10, -4 },
              { -9456, 10, -4 },
              { -9612, 10, -4 },
              { 8919, 10, -4 },
              { 15, 10, -1 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000077400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 406154, 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 { 55993, 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 18261384611940198704",
                  "10411042 1 18051695435321605294",
                  "10595046 47 18271805752761260461",
                  "10835480 77 18408597072383855581",
                  "11089746 13 17346597499612490713",
                  "11471102 20 18412262840103234916",
                  "11578080 2 16843022372851318722",
                  "12107183 9 17695074292705655811",
                  "12166972 35 18334861631748959197",
                  "12236239 1 17561365080116933849",
                  "12403259 415 18041272193305597253",
                  "12516196 113 18272930535465098321",
                  "12616971 3 17846491552017990509",
                  "12730499 353 18408608075931409538",
                  "13167372 99 18130231467164119617",
                  "13533116 47 18131069303482349050",
                  "14170010 4 18411979174640761112",
                  "1420 363 17822015306887656417",
                  "14251764 18 18333729126798885760",
                  "14341114 176 18408608058414027540",
                  "15183329 4 18410854326773753993",
                  "15196674 1 18409729530510164413",
                  "15961568 22 17168428280762761316",
                  "17834072 33 18343581871595767487",
                  "17844677 252 18411423886698161717",
                  "19141452 34 18410294744117319455",
                  "19427546 62 18264489662667274170",
                  "19489759 90 16226043393298986261",
                  "200 152 18131912659260698467",
                  "20645477 56 18186798102155143549",
                  "20645477 70 18342740680850161430",
                  "21033648 29 17967799553646742181",
                  "21130935 74 18343584040296367459",
                  "21267235 1 18341618067025673830",
                  "221357 26 18410290276918730572",
                  "23081809 10 17632294562909541419",
                  "23402539 116 18335977623872371839",
                  "23522609 53 18195276418969081413",
                  "23536379 177 18272934912585217267",
                  "23557571 272 17530960267825967645",
                  "23559900 14 18336824285705290673",
                  "239999 70 18341616997420834534",
                  "29717793 49 17561089081513656750",
                  "3004659 81 18259984851711530634",
                  "335352 9 18411700985551428598",
                  "350125 39 18410294704945623108",
                  "3545911 37 18408323302119128580",
                  "4073 2 18113904904665262419",
                  "4214541 1 18409729526204745037",
                  "42630746 31 18342738525071626974",
                  "465052 167 18273217474083548790",
                  "5104073 3 18335700481874344913",
                  "5283173 99 18261385599497982917",
                  "542803 24 17489590056509740969",
                  "59755656 215 18187364303035129270",
                  "8272917 22 18343305855675574934",
                  "9709674 26 18334861657666202722"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42791, 10, -2 },
                  { 1586, 10, -2 },
                  { 208, 10, -2 },
                  { 75, 10, -2 },
                  { 1104, 10, -2 },
                  { 21, 10, -2 },
                  { -4, 10, -2 },
                  { -67, 10, -2 },
                  { -18, 10, -2 },
                  { -277, 10, -2 },
                  { -1, 10, -2 },
                  { 78, 10, -2 },
                  { 8, 10, -2 },
                  { 66, 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 { 927047, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2376, 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 {
              2,
              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 {
          "29",
          "1 1.49",
          "10 -0.57",
          "11 -0.24",
          "12 0.29",
          "13 0.13",
          "14 0.71",
          "15 0.05",
          "16 0.69",
          "17 0.3",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.3",
          "21 -0.01",
          "22 -0.15",
          "23 -0.15",
          "24 0.27",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "35 0.5",
          "4 -0.68",
          "5 -0.65",
          "6 -0.65",
          "7 -0.42",
          "8 0.03",
          "9 -0.42"
        }
      },
      {
        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 { 2, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "3 8 10 13 cation",
          "4 1 4 5 6 anion",
          "5 8 10 11 12 13 rings",
          "6 15 18 19 21 22 23 rings",
          "6 7 9 11 12 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}