PC-Compounds ::= {
  {
    id {
      id cid 60837069
    },
    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 {
        cl,
        s,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        18,
        7,
        10,
        6,
        8,
        25,
        7,
        9,
        6,
        7,
        21,
        22,
        23,
        24,
        11,
        12,
        10,
        14,
        15,
        16,
        26,
        17,
        27,
        16,
        17,
        20,
        18,
        28,
        19,
        29,
        30,
        31,
        19,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -55354, 10, -4 },
              { -18444, 10, -4 },
              { 161, 10, -2 },
              { -17487, 10, -4 },
              { -991, 10, -4 },
              { 12828, 10, -4 },
              { -12058, 10, -4 },
              { 27735, 10, -4 },
              { -27559, 10, -4 },
              { -29586, 10, -4 },
              { 37067, 10, -4 },
              { 30119, 10, -4 },
              { 51168, 10, -4 },
              { -35671, 10, -4 },
              { -39412, 10, -4 },
              { 48784, 10, -4 },
              { 41837, 10, -4 },
              { -45473, 10, -4 },
              { -47303, 10, -4 },
              { 63697, 10, -4 },
              { -3004, 10, -4 },
              { -627, 10, -4 },
              { 20273, 10, -4 },
              { 12746, 10, -4 },
              { 9777, 10, -4 },
              { 35627, 10, -4 },
              { 22928, 10, -4 },
              { -34207, 10, -4 },
              { -40897, 10, -4 },
              { 55977, 10, -4 },
              { 43573, 10, -4 },
              { -54933, 10, -4 },
              { 71926, 10, -4 },
              { 66883, 10, -4 },
              { 62117, 10, -4 }
            },
            y {
              { 27364, 10, -4 },
              { -1877, 10, -3 },
              { -8467, 10, -4 },
              { -7973, 10, -4 },
              { -26052, 10, -4 },
              { -21842, 10, -4 },
              { -17184, 10, -4 },
              { -185, 10, -3 },
              { -1495, 10, -4 },
              { -604, 10, -3 },
              { -8111, 10, -4 },
              { 11074, 10, -4 },
              { 11477, 10, -4 },
              { 8991, 10, -4 },
              { -476, 10, -4 },
              { -1448, 10, -4 },
              { 17737, 10, -4 },
              { 14575, 10, -4 },
              { 9888, 10, -4 },
              { 18602, 10, -4 },
              { -36387, 10, -4 },
              { -26209, 10, -4 },
              { -28977, 10, -4 },
              { -22366, 10, -4 },
              { -3703, 10, -4 },
              { -18162, 10, -4 },
              { 16072, 10, -4 },
              { 12626, 10, -4 },
              { -4085, 10, -4 },
              { -6422, 10, -4 },
              { 2781, 10, -3 },
              { 14236, 10, -4 },
              { 1155, 10, -3 },
              { 25507, 10, -4 },
              { 24289, 10, -4 }
            },
            z {
              { 7133, 10, -4 },
              { -11831, 10, -4 },
              { 7203, 10, -4 },
              { 11574, 10, -4 },
              { 8169, 10, -4 },
              { 2832, 10, -4 },
              { 3957, 10, -4 },
              { 3634, 10, -4 },
              { 4569, 10, -4 },
              { -8497, 10, -4 },
              { -4629, 10, -4 },
              { 8311, 10, -4 },
              { -3541, 10, -4 },
              { 9431, 10, -4 },
              { -16843, 10, -4 },
              { -8216, 10, -4 },
              { 4723, 10, -4 },
              { 1177, 10, -4 },
              { -11786, 10, -4 },
              { -737, 10, -3 },
              { 508, 10, -3 },
              { 19144, 10, -4 },
              { 6559, 10, -4 },
              { -8123, 10, -4 },
              { 13544, 10, -4 },
              { -8479, 10, -4 },
              { 14752, 10, -4 },
              { 1957, 10, -3 },
              { -26974, 10, -4 },
              { -14669, 10, -4 },
              { 8415, 10, -4 },
              { -18206, 10, -4 },
              { -8965, 10, -4 },
              { 513, 10, -4 },
              { -16587, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03A04CCD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 495245, 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 { 30518, 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 {
                  "10319926 262 14418408819986826723",
                  "10498660 4 18409160034778501808",
                  "105312 117 18336271236121128030",
                  "12363563 72 11600007686497005690",
                  "12390115 104 18261118495001608043",
                  "12596602 18 13190345651519193516",
                  "12633257 1 15719684233152695473",
                  "12788726 201 17345479180433851881",
                  "12892183 10 14345787210875126179",
                  "13103583 49 11602815757574019711",
                  "13544653 18 10231754496101668866",
                  "13583140 156 14562797906790994870",
                  "13885169 86 18260557752529820285",
                  "1420 369 9367344846896703104",
                  "14251764 75 18335144193331023816",
                  "14840074 17 17967819340212986949",
                  "14848178 5 9727340325782456885",
                  "14848178 96 18408880746188168528",
                  "14931854 50 18201718431562458821",
                  "14950920 106 13262394488192645092",
                  "15163728 17 17917158182764486613",
                  "15183329 4 17274827926091773948",
                  "15188451 53 11530770323021159537",
                  "15342168 16 18336826382266295047",
                  "15575132 122 18338231541095209501",
                  "16994733 274 16952218012785659319",
                  "17780758 139 11098122379778411798",
                  "17834072 32 18335140912165413456",
                  "17870717 6 15482952752906242181",
                  "1813 80 10303809934118781555",
                  "18608769 82 18266463290113118851",
                  "193927 3 11527950092490472874",
                  "19784866 34 18334574616369490139",
                  "20403669 9 10519988183556939188",
                  "20621476 91 9655299173274769572",
                  "21401589 2 17894633660334895825",
                  "22122407 14 17976832986783254121",
                  "22393880 68 17489303152910912598",
                  "23402655 69 18343302591674256198",
                  "23559900 14 15338539605373801923",
                  "270888 7 18407760317742912193",
                  "2838139 119 18340483378766359036",
                  "312425 54 12468905468988377445",
                  "314194 84 10231743526802414158",
                  "3472631 163 18272089357999740797",
                  "351380 3 10952053368140416972",
                  "38570 142 18339655433715406039",
                  "4028521 119 18413105091136538306",
                  "474 4 18336539413836788339",
                  "5104073 3 17894630348825888402",
                  "56633871 153 8069762835544940921",
                  "57724786 102 18113618959022695834",
                  "5924683 9 10881397634712186279",
                  "59682541 52 17417537891310508470",
                  "633830 44 18411697647449443735",
                  "7288768 16 18040440979636715883",
                  "76465 3 9583509919802809427",
                  "7808743 9 18187927326187279648",
                  "7970288 3 10087637091728151924"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40735, 10, -2 },
                  { 1431, 10, -2 },
                  { 274, 10, -2 },
                  { 128, 10, -2 },
                  { 832, 10, -2 },
                  { 8, 10, -2 },
                  { 26, 10, -2 },
                  { -1293, 10, -2 },
                  { 328, 10, -2 },
                  { -98, 10, -2 },
                  { -48, 10, -2 },
                  { -91, 10, -2 },
                  { 11, 10, -2 },
                  { -96, 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 { 857856, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 232, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              34,
              20,
              54,
              25,
              13,
              11,
              30,
              59,
              6,
              47,
              42,
              37,
              46,
              28,
              24,
              33,
              39,
              45,
              27,
              29,
              23,
              26,
              2,
              32,
              48,
              7,
              12,
              55,
              17,
              56,
              5,
              31,
              40,
              58,
              52,
              8,
              41,
              60,
              19,
              35,
              51,
              18,
              43,
              21,
              10,
              22,
              50,
              16,
              36,
              44,
              53,
              15,
              3,
              38,
              9,
              4,
              14,
              49,
              57
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.18",
          "10 0.04",
          "11 -0.15",
          "12 -0.15",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.18",
          "19 -0.15",
          "2 -0.08",
          "20 0.14",
          "25 0.4",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.87",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "4 -0.57",
          "5 0.18",
          "6 0.37",
          "7 0.2",
          "8 0.1",
          "9 0.23"
        }
      },
      {
        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 { 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 {
          "6",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "5 2 4 7 9 10 rings",
          "6 8 11 12 13 16 17 rings",
          "6 9 10 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}