PC-Compounds ::= {
  {
    id {
      id cid 18511252
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        6,
        9,
        36,
        11,
        17,
        11,
        20,
        19,
        23,
        46,
        7,
        8,
        11,
        29,
        7,
        10,
        30,
        31,
        32,
        9,
        33,
        34,
        12,
        35,
        13,
        14,
        37,
        38,
        39,
        15,
        40,
        16,
        41,
        18,
        42,
        18,
        43,
        19,
        21,
        22,
        20,
        44,
        23,
        45,
        24,
        25,
        47,
        26,
        48,
        27,
        49,
        28,
        50,
        28,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 7,
        top 8,
        bottom 11,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 10,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 8,
        bottom 12,
        below 35,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { -4516, 10, -4 },
              { -38788, 10, -4 },
              { -37009, 10, -4 },
              { -57693, 10, -4 },
              { -25644, 10, -4 },
              { -3673, 10, -4 },
              { -10771, 10, -4 },
              { -26511, 10, -4 },
              { -18481, 10, -4 },
              { 10778, 10, -4 },
              { -34509, 10, -4 },
              { -18723, 10, -4 },
              { 15042, 10, -4 },
              { 19774, 10, -4 },
              { 283, 10, -2 },
              { 33034, 10, -4 },
              { -46593, 10, -4 },
              { 37297, 10, -4 },
              { -49708, 10, -4 },
              { -44808, 10, -4 },
              { -52929, 10, -4 },
              { 51048, 10, -4 },
              { -59708, 10, -4 },
              { 60585, 10, -4 },
              { 54771, 10, -4 },
              { 73843, 10, -4 },
              { 6803, 10, -3 },
              { 77566, 10, -4 },
              { -29149, 10, -4 },
              { -8827, 10, -4 },
              { -5833, 10, -4 },
              { -9896, 10, -4 },
              { -22666, 10, -4 },
              { -37009, 10, -4 },
              { -23033, 10, -4 },
              { 367, 10, -4 },
              { -14083, 10, -4 },
              { -29025, 10, -4 },
              { -13364, 10, -4 },
              { 8159, 10, -4 },
              { 16672, 10, -4 },
              { 31459, 10, -4 },
              { 39921, 10, -4 },
              { -4684, 10, -3 },
              { -52614, 10, -4 },
              { -61528, 10, -4 },
              { -65787, 10, -4 },
              { 57853, 10, -4 },
              { 47464, 10, -4 },
              { 81269, 10, -4 },
              { 7093, 10, -3 },
              { 87889, 10, -4 }
            },
            y {
              { 26318, 10, -4 },
              { -7799, 10, -4 },
              { 567, 10, -3 },
              { -24452, 10, -4 },
              { 12711, 10, -4 },
              { 11893, 10, -4 },
              { 8496, 10, -4 },
              { 27508, 10, -4 },
              { 30682, 10, -4 },
              { 7174, 10, -4 },
              { 2744, 10, -4 },
              { 45708, 10, -4 },
              { -22, 10, -2 },
              { 12222, 10, -4 },
              { -653, 10, -3 },
              { 789, 10, -3 },
              { -16265, 10, -4 },
              { -1485, 10, -4 },
              { -14075, 10, -4 },
              { -292, 10, -3 },
              { -28293, 10, -4 },
              { -5978, 10, -4 },
              { -3313, 10, -3 },
              { 791, 10, -4 },
              { -17082, 10, -4 },
              { -354, 10, -3 },
              { -21414, 10, -4 },
              { -14643, 10, -4 },
              { 12393, 10, -4 },
              { 6587, 10, -4 },
              { 13646, 10, -4 },
              { -2249, 10, -4 },
              { 33704, 10, -4 },
              { 30383, 10, -4 },
              { 25733, 10, -4 },
              { 28386, 10, -4 },
              { 51411, 10, -4 },
              { 49251, 10, -4 },
              { 48058, 10, -4 },
              { -623, 10, -3 },
              { 19576, 10, -4 },
              { -13844, 10, -4 },
              { 11934, 10, -4 },
              { -632, 10, -4 },
              { -32948, 10, -4 },
              { -25561, 10, -4 },
              { -41969, 10, -4 },
              { 9463, 10, -4 },
              { -22475, 10, -4 },
              { 1731, 10, -4 },
              { -30059, 10, -4 },
              { -18016, 10, -4 }
            },
            z {
              { 3249, 10, -4 },
              { -12479, 10, -4 },
              { 7715, 10, -4 },
              { 12142, 10, -4 },
              { -12669, 10, -4 },
              { 468, 10, -4 },
              { -12778, 10, -4 },
              { -8325, 10, -4 },
              { 4436, 10, -4 },
              { 489, 10, -4 },
              { -5243, 10, -4 },
              { 7262, 10, -4 },
              { 9897, 10, -4 },
              { -8901, 10, -4 },
              { 9913, 10, -4 },
              { -8886, 10, -4 },
              { -5319, 10, -4 },
              { 521, 10, -4 },
              { 8067, 10, -4 },
              { 1463, 10, -3 },
              { -9278, 10, -4 },
              { 54, 10, -3 },
              { 1703, 10, -4 },
              { 8144, 10, -4 },
              { -7039, 10, -4 },
              { 8166, 10, -4 },
              { -7013, 10, -4 },
              { 589, 10, -4 },
              { -23089, 10, -4 },
              { 8587, 10, -4 },
              { -21132, 10, -4 },
              { -14864, 10, -4 },
              { -16549, 10, -4 },
              { -6927, 10, -4 },
              { 13085, 10, -4 },
              { 11966, 10, -4 },
              { -864, 10, -4 },
              { 8408, 10, -4 },
              { 16526, 10, -4 },
              { 17279, 10, -4 },
              { -16273, 10, -4 },
              { 17315, 10, -4 },
              { -16267, 10, -4 },
              { 25, 10, -1 },
              { -1903, 10, -3 },
              { 21428, 10, -4 },
              { 3026, 10, -4 },
              { 14109, 10, -4 },
              { -13021, 10, -4 },
              { 14085, 10, -4 },
              { -12913, 10, -4 },
              { 607, 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 "011A759400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 648518, 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 { 55938, 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 15698002954774964546",
                  "10391435 84 18337941346901591448",
                  "10554248 39 14346073063299477834",
                  "11545043 162 18272363123621106560",
                  "117089 54 18263652925434411363",
                  "11756154 5 18335135453120367802",
                  "12166972 35 17676772062652242124",
                  "12760667 363 18334577966670710739",
                  "12895837 130 10737284654292316403",
                  "12988421 55 13326583930078039693",
                  "13103583 49 18130241431941439777",
                  "13540713 4 18267844220809651493",
                  "1361 4 18339080394189565750",
                  "13631057 29 18260824890962965496",
                  "13673619 4 18202845474051187632",
                  "13690498 29 18040428898157397767",
                  "13782708 43 18272084947501156090",
                  "14068700 675 18260548943572631212",
                  "14211702 104 18339646642577163206",
                  "14251764 30 18342459274265769243",
                  "14347332 77 18407763629452555756",
                  "14359421 15 17677038162153546659",
                  "14556957 393 15864359008175751550",
                  "14931854 50 17458614640834513963",
                  "14950920 106 16415193537776221571",
                  "15131766 46 15910196703044960449",
                  "15183329 4 14273449280470075634",
                  "15238133 3 13110964279559245666",
                  "15510800 12 17968662747499548987",
                  "16992779 147 16413493757656389008",
                  "17686467 74 18335412488182101336",
                  "17780758 139 17917996066454151979",
                  "17844677 252 18272087155008922348",
                  "18927931 339 18271242729276781740",
                  "19958102 18 17095241406668081258",
                  "20028762 73 18409731781311092914",
                  "20505436 4 17462005354158379273",
                  "20771845 35 17771885380986257241",
                  "208703 8 18265889353834262335",
                  "21054139 6 17894628137387111882",
                  "21130935 74 18266169536721746978",
                  "21307412 95 17677608839095679691",
                  "21315759 148 18272650100666960942",
                  "21623969 137 17703792501218725062",
                  "21796203 349 18048626946974731179",
                  "21859007 373 10231492825614487530",
                  "22864921 47 18188188950263882306",
                  "22950370 63 18339931518951310981",
                  "229767 44 17917149515173344063",
                  "2303208 19 18130507449299268350",
                  "23081809 10 17313671430856462776",
                  "23522609 53 18048070516371020308",
                  "23559900 14 18337657664016999645",
                  "23569914 2 12326224259478161230",
                  "249057 3 17894909577941274909",
                  "2747138 104 18413669128307341130",
                  "2748736 6 9799692571725500974",
                  "2838139 119 8790881878501340362",
                  "3383291 50 18260546770551977234",
                  "3418910 222 18413392051831972120",
                  "3627633 1 18411697669478661613",
                  "3737641 26 18270686363492861735",
                  "393628 194 9655585127639898931",
                  "397830 11 18201145634008157392",
                  "4015057 19 15357710681932159660",
                  "4073 2 18269274556988159102",
                  "4144715 1 17986397681578187168",
                  "4169191 19 13684570652939290458",
                  "4409770 3 18337106745227057509",
                  "474113 269 18129372865349141519",
                  "484985 159 18409727319103069445",
                  "4938544 92 17845943926993483633",
                  "5372103 7 12966304700674810971",
                  "563151 74 13973697138681290391",
                  "5718773 13 18266176309189008927",
                  "6328613 192 10015575121798713034",
                  "636775 8 18412272714539614814",
                  "6431902 208 18409445881979711518",
                  "6673363 416 18341904005006980196",
                  "7970288 3 18339642355894080399",
                  "9896288 288 18199189490303900161",
                  "9980921 52 17476646851006857027",
                  "999808 66 18202001015020351942"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5563, 10, -1 },
                  { 1927, 10, -2 },
                  { 39, 10, -1 },
                  { 126, 10, -2 },
                  { 2451, 10, -2 },
                  { 243, 10, -2 },
                  { 0, 10, 0 },
                  { -1975, 10, -2 },
                  { 191, 10, -2 },
                  { -701, 10, -2 },
                  { 24, 10, -2 },
                  { -72, 10, -2 },
                  { -3, 10, -2 },
                  { 54, 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 { 1230506, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2956, 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 {
              1,
              22,
              8,
              34,
              44,
              39,
              21,
              20,
              43,
              33,
              7,
              42,
              5,
              23,
              37,
              18,
              24,
              40,
              19,
              14,
              16,
              29,
              11,
              36,
              38,
              15,
              13,
              12,
              9,
              28,
              32,
              30,
              4,
              35,
              17,
              6,
              26,
              3,
              27,
              31,
              2,
              41,
              10,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.9",
          "10 -0.14",
          "11 0.48",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.26",
          "19 -0.15",
          "2 -0.57",
          "20 0.16",
          "21 -0.15",
          "23 -0.3",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.62",
          "36 0.36",
          "4 0.03",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.27",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.14",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 0.41",
          "9 0.27"
        }
      },
      {
        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 { 42, 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 {
          "11",
          "1 1 cation",
          "1 1 donor",
          "1 2 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 11 cation",
          "5 4 17 19 21 23 rings",
          "6 1 5 6 7 8 9 rings",
          "6 10 13 14 15 16 18 rings",
          "6 2 3 11 17 19 20 rings",
          "6 22 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}