PC-Compounds ::= {
  {
    id {
      id cid 198289
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        11,
        14,
        10,
        39,
        14,
        15,
        16,
        18,
        6,
        7,
        10,
        21,
        8,
        22,
        23,
        9,
        24,
        25,
        9,
        26,
        27,
        28,
        29,
        14,
        17,
        12,
        13,
        30,
        15,
        31,
        32,
        16,
        33,
        34,
        35,
        36,
        37,
        38,
        19,
        40,
        41,
        42,
        20,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 5,
        bottom 14,
        below 17,
        parity any,
        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,
          44,
          45
        },
        conformers {
          {
            x {
              { -4655, 10, -4 },
              { 2537, 10, -3 },
              { -1006, 10, -4 },
              { -44937, 10, -4 },
              { 20623, 10, -4 },
              { 1682, 10, -3 },
              { 35428, 10, -4 },
              { 24335, 10, -4 },
              { 36247, 10, -4 },
              { 17926, 10, -4 },
              { -18671, 10, -4 },
              { -25806, 10, -4 },
              { -23468, 10, -4 },
              { 3187, 10, -4 },
              { -40977, 10, -4 },
              { -38711, 10, -4 },
              { 22202, 10, -4 },
              { -595, 10, -2 },
              { 25684, 10, -4 },
              { 29909, 10, -4 },
              { 1518, 10, -3 },
              { 20153, 10, -4 },
              { 6029, 10, -4 },
              { 39165, 10, -4 },
              { 41693, 10, -4 },
              { 2753, 10, -3 },
              { 17885, 10, -4 },
              { 35485, 10, -4 },
              { 45769, 10, -4 },
              { -20799, 10, -4 },
              { -22995, 10, -4 },
              { -22376, 10, -4 },
              { -19902, 10, -4 },
              { -19602, 10, -4 },
              { -45535, 10, -4 },
              { -44512, 10, -4 },
              { -42138, 10, -4 },
              { -41621, 10, -4 },
              { 2077, 10, -3 },
              { -6413, 10, -3 },
              { -6249, 10, -3 },
              { -63666, 10, -4 },
              { 38281, 10, -4 },
              { 21709, 10, -4 },
              { 33109, 10, -4 }
            },
            y {
              { 596, 10, -3 },
              { 32, 10, -4 },
              { 1044, 10, -4 },
              { -4545, 10, -4 },
              { -8181, 10, -4 },
              { -21974, 10, -4 },
              { -9908, 10, -4 },
              { -31643, 10, -4 },
              { -23839, 10, -4 },
              { 2993, 10, -4 },
              { 6363, 10, -4 },
              { 9774, 10, -4 },
              { -713, 10, -3 },
              { 316, 10, -3 },
              { 8774, 10, -4 },
              { -761, 10, -3 },
              { 16014, 10, -4 },
              { -5516, 10, -4 },
              { 26645, 10, -4 },
              { 39587, 10, -4 },
              { -64, 10, -2 },
              { -23686, 10, -4 },
              { -23779, 10, -4 },
              { -2291, 10, -4 },
              { -9607, 10, -4 },
              { -40582, 10, -4 },
              { -34953, 10, -4 },
              { -23237, 10, -4 },
              { -28697, 10, -4 },
              { 14253, 10, -4 },
              { 19872, 10, -4 },
              { 3051, 10, -4 },
              { -15139, 10, -4 },
              { -9601, 10, -4 },
              { 10698, 10, -4 },
              { 16603, 10, -4 },
              { -617, 10, -4 },
              { -17692, 10, -4 },
              { -6864, 10, -4 },
              { -3731, 10, -4 },
              { -15595, 10, -4 },
              { 1663, 10, -4 },
              { 38392, 10, -4 },
              { 44447, 10, -4 },
              { 46258, 10, -4 }
            },
            z {
              { 782, 10, -4 },
              { -18069, 10, -4 },
              { -21424, 10, -4 },
              { 5137, 10, -4 },
              { 3635, 10, -4 },
              { -166, 10, -3 },
              { 6872, 10, -4 },
              { 744, 10, -3 },
              { 13025, 10, -4 },
              { -6288, 10, -4 },
              { -1575, 10, -4 },
              { 11468, 10, -4 },
              { -6846, 10, -4 },
              { -10107, 10, -4 },
              { 9934, 10, -4 },
              { -7821, 10, -4 },
              { -915, 10, -4 },
              { 4173, 10, -4 },
              { 3456, 10, -4 },
              { 8782, 10, -4 },
              { 13028, 10, -4 },
              { -11945, 10, -4 },
              { -1328, 10, -4 },
              { 13789, 10, -4 },
              { -212, 10, -3 },
              { 1987, 10, -4 },
              { 15661, 10, -4 },
              { 23944, 10, -4 },
              { 10667, 10, -4 },
              { -8911, 10, -4 },
              { 14696, 10, -4 },
              { 19448, 10, -4 },
              { -222, 10, -4 },
              { -16749, 10, -4 },
              { 19723, 10, -4 },
              { 3095, 10, -4 },
              { -15564, 10, -4 },
              { -11016, 10, -4 },
              { -23134, 10, -4 },
              { 13942, 10, -4 },
              { 1088, 10, -4 },
              { -2984, 10, -4 },
              { 15725, 10, -4 },
              { 14157, 10, -4 },
              { 722, 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 "0003069100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 305234, 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 { 35528, 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 {
                  "10090160 65 18123744524653945445",
                  "10366900 7 18261127278156799137",
                  "11405975 8 18337392639461027329",
                  "11578080 2 18114450180818088205",
                  "12251169 10 18272368642210703823",
                  "12363563 72 17023753286105860858",
                  "12553582 1 18267300941695033150",
                  "12892183 10 17701807792019252962",
                  "13140716 1 18264202689795204490",
                  "13533116 47 18334019385078870355",
                  "13583140 156 18337662049600043813",
                  "13955234 65 18409165545147703122",
                  "14178342 30 17970632024137240147",
                  "14251764 30 17839751357300239694",
                  "14787075 74 18041279864555206626",
                  "14955137 171 18341334405889653286",
                  "15142526 21 17838330036045543849",
                  "15375462 189 18336829689074738250",
                  "15422964 175 17978504235561557230",
                  "17868525 174 18266173925049604217",
                  "18681886 176 17346324825224326908",
                  "19078846 21 18197509432294626936",
                  "20369508 70 18409731737806694030",
                  "20559304 39 18340209600618787246",
                  "20600515 1 17698160651894347760",
                  "20645477 70 17530686493926143027",
                  "21344244 78 18201425948531438681",
                  "21524375 3 17984979560338377436",
                  "2255824 54 18410580616966253580",
                  "23419403 2 17751890615752827804",
                  "23558518 356 17191211449927156012",
                  "23559900 14 18410568474993351281",
                  "239999 70 18129956670475977559",
                  "268830 7 18201722868986017697",
                  "31174 14 18335130982248621412",
                  "3286 77 18260265205131941434",
                  "394222 165 18058449970740290808",
                  "4340502 62 18267021850277101937",
                  "458136 41 18188491405907205524",
                  "474 4 18193560205639942661",
                  "5104073 3 18411429414779625161",
                  "57672749 33 18410565168269563936",
                  "59755656 520 18050279568986780764",
                  "633830 44 18055915639404134732",
                  "67856867 119 18342168999143636473",
                  "7097593 13 18268150846876502859",
                  "7288768 16 17479438488931795576",
                  "7364860 26 18410290320216160288",
                  "81228 2 17184724920250326604",
                  "8988823 20 18411131451112163133",
                  "9841814 1 18411985724075211546",
                  "9999458 23 18337674238859914356"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 389, 10, 0 },
                  { 935, 10, -2 },
                  { 333, 10, -2 },
                  { 137, 10, -2 },
                  { 1385, 10, -2 },
                  { 164, 10, -2 },
                  { 45, 10, -2 },
                  { -157, 10, -2 },
                  { -299, 10, -2 },
                  { -609, 10, -2 },
                  { -148, 10, -2 },
                  { -22, 10, -2 },
                  { -5, 10, -2 },
                  { -79, 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 { 792889, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 225, 10, 0 }
              }
            }
          }
        },
        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 {
              2,
              138,
              50,
              12,
              122,
              42,
              155,
              37,
              164,
              34,
              101,
              77,
              91,
              53,
              20,
              135,
              156,
              147,
              27,
              159,
              111,
              62,
              149,
              29,
              137,
              116,
              81,
              8,
              94,
              7,
              71,
              136,
              146,
              80,
              24,
              145,
              84,
              98,
              163,
              141,
              45,
              3,
              128,
              95,
              154,
              97,
              126,
              153,
              125,
              48,
              64,
              162,
              113,
              33,
              23,
              73,
              119,
              13,
              140,
              74,
              10,
              105,
              89,
              72,
              17,
              106,
              150,
              4,
              68,
              78,
              139,
              36,
              19,
              123,
              43,
              44,
              46,
              88,
              127,
              151,
              115,
              157,
              100,
              15,
              26,
              25,
              70,
              124,
              93,
              32,
              160,
              120,
              61,
              67,
              121,
              142,
              47,
              76,
              14,
              59,
              79,
              132,
              158,
              18,
              131,
              30,
              96,
              83,
              112,
              75,
              55,
              69,
              87,
              167,
              166,
              28,
              148,
              86,
              129,
              85,
              161,
              134,
              5,
              49,
              31,
              117,
              143,
              9,
              152,
              16,
              133,
              107,
              21,
              6,
              52,
              110,
              102,
              103,
              118,
              38,
              65,
              108,
              57,
              11,
              130,
              35,
              22,
              104,
              41,
              109,
              99,
              90,
              40,
              39,
              58,
              1,
              144,
              82,
              56,
              60,
              114,
              54,
              51,
              165,
              92,
              66,
              63
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.43",
          "10 0.54",
          "11 0.28",
          "14 0.66",
          "15 0.27",
          "16 0.27",
          "17 -0.2",
          "18 0.27",
          "19 -0.2",
          "2 -0.68",
          "20 0.2",
          "3 -0.57",
          "39 0.4",
          "4 -0.81"
        }
      },
      {
        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 { 62, 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 {
          "7",
          "1 2 acceptor",
          "1 2 donor",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 cation",
          "5 5 6 7 8 9 rings",
          "6 4 11 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}