PC-Compounds ::= {
  {
    id {
      id cid 50886781
    },
    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
      },
      element {
        br,
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        14,
        19,
        20,
        8,
        11,
        12,
        22,
        19,
        21,
        28,
        8,
        9,
        10,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        12,
        14,
        15,
        15,
        16,
        17,
        16,
        38,
        39,
        18,
        40,
        19,
        28,
        21,
        23,
        24,
        25,
        41,
        42,
        26,
        43,
        27,
        44,
        45,
        46,
        47,
        27,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 17,
        ltop 13,
        lbottom 40,
        right 18,
        rtop 19,
        rbottom 28,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 33278, 10, -4 },
              { -3671, 10, -3 },
              { 36147, 10, -4 },
              { 16946, 10, -4 },
              { -21913, 10, -4 },
              { -49233, 10, -4 },
              { 52758, 10, -4 },
              { 38284, 10, -4 },
              { 62662, 10, -4 },
              { 54985, 10, -4 },
              { 23624, 10, -4 },
              { 13989, 10, -4 },
              { -1985, 10, -4 },
              { 20453, 10, -4 },
              { 1185, 10, -4 },
              { 7648, 10, -4 },
              { -15335, 10, -4 },
              { -27042, 10, -4 },
              { -27696, 10, -4 },
              { -32699, 10, -4 },
              { -24692, 10, -4 },
              { 9209, 10, -4 },
              { -36373, 10, -4 },
              { -20216, 10, -4 },
              { 17653, 10, -4 },
              { -3181, 10, -3 },
              { -23837, 10, -4 },
              { -39281, 10, -4 },
              { 5467, 10, -3 },
              { 36099, 10, -4 },
              { 31459, 10, -4 },
              { 6111, 10, -3 },
              { 61637, 10, -4 },
              { 72973, 10, -4 },
              { 53274, 10, -4 },
              { 65232, 10, -4 },
              { 48188, 10, -4 },
              { -6182, 10, -4 },
              { 5144, 10, -4 },
              { -15501, 10, -4 },
              { 5884, 10, -4 },
              { 392, 10, -4 },
              { -42594, 10, -4 },
              { -13977, 10, -4 },
              { 11977, 10, -4 },
              { 26604, 10, -4 },
              { 21094, 10, -4 },
              { -34538, 10, -4 },
              { -20379, 10, -4 }
            },
            y {
              { -26832, 10, -4 },
              { 2536, 10, -4 },
              { -5439, 10, -4 },
              { 2823, 10, -4 },
              { 162, 10, -4 },
              { -34555, 10, -4 },
              { 10923, 10, -4 },
              { 6164, 10, -4 },
              { 154, 10, -4 },
              { 23801, 10, -4 },
              { -10992, 10, -4 },
              { -6722, 10, -4 },
              { -22043, 10, -4 },
              { -20788, 10, -4 },
              { -12247, 10, -4 },
              { -26313, 10, -4 },
              { -27811, 10, -4 },
              { -21206, 10, -4 },
              { -6577, 10, -4 },
              { 16956, 10, -4 },
              { 13676, 10, -4 },
              { 148, 10, -2 },
              { 30217, 10, -4 },
              { 24053, 10, -4 },
              { 26275, 10, -4 },
              { 40295, 10, -4 },
              { 37276, 10, -4 },
              { -28587, 10, -4 },
              { 12923, 10, -4 },
              { 4011, 10, -4 },
              { 141, 10, -2 },
              { -2535, 10, -4 },
              { -8932, 10, -4 },
              { 3684, 10, -4 },
              { 22253, 10, -4 },
              { 27441, 10, -4 },
              { 31679, 10, -4 },
              { -9048, 10, -4 },
              { -33952, 10, -4 },
              { -38653, 10, -4 },
              { 17042, 10, -4 },
              { 13532, 10, -4 },
              { 32648, 10, -4 },
              { 21806, 10, -4 },
              { 35622, 10, -4 },
              { 27553, 10, -4 },
              { 24277, 10, -4 },
              { 50626, 10, -4 },
              { 45248, 10, -4 }
            },
            z {
              { -19013, 10, -4 },
              { 9768, 10, -4 },
              { 3409, 10, -4 },
              { 21383, 10, -4 },
              { -11223, 10, -4 },
              { -47, 10, -4 },
              { -3008, 10, -4 },
              { -452, 10, -3 },
              { -749, 10, -3 },
              { -10906, 10, -4 },
              { 2983, 10, -4 },
              { 12122, 10, -4 },
              { 2439, 10, -4 },
              { -6427, 10, -4 },
              { 1185, 10, -3 },
              { -6699, 10, -4 },
              { 2181, 10, -4 },
              { 283, 10, -4 },
              { -1557, 10, -4 },
              { 1207, 10, -4 },
              { -9774, 10, -4 },
              { 21038, 10, -4 },
              { 4009, 10, -4 },
              { -18236, 10, -4 },
              { 26155, 10, -4 },
              { -4523, 10, -4 },
              { -15507, 10, -4 },
              { 104, 10, -4 },
              { 7613, 10, -4 },
              { -1505, 10, -3 },
              { -1251, 10, -4 },
              { -17993, 10, -4 },
              { -1469, 10, -4 },
              { -6396, 10, -4 },
              { -21614, 10, -4 },
              { -9606, 10, -4 },
              { -749, 10, -3 },
              { 19183, 10, -4 },
              { -14035, 10, -4 },
              { 3263, 10, -4 },
              { 10824, 10, -4 },
              { 27415, 10, -4 },
              { 12567, 10, -4 },
              { -26841, 10, -4 },
              { 26114, 10, -4 },
              { 1998, 10, -3 },
              { 36356, 10, -4 },
              { -2533, 10, -4 },
              { -22032, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "0308787D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 815789, 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 { 45748, 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 {
                  "10165383 225 18341622464798002185",
                  "10498660 4 18260258647202664623",
                  "10670039 82 18335142033642592516",
                  "11513181 2 17049923106013645277",
                  "12107183 9 17899682476397344322",
                  "12156800 1 16624111729379905353",
                  "12788726 201 18187354489282940635",
                  "13642711 20 17775286088756951396",
                  "13965767 371 17170955838528887006",
                  "140371 6 16253610687685493086",
                  "14114211 80 18055078653716204785",
                  "14251757 17 18268438940735323094",
                  "14713325 29 18262809569844699138",
                  "14955137 171 17760655059335689363",
                  "15163728 17 18115327630457958614",
                  "151778 21 17760085116864000665",
                  "15210252 30 17257931494758807656",
                  "15961568 22 18263650726178008398",
                  "21033650 10 18188792590705264550",
                  "21859007 373 18341324566573265300",
                  "21864079 5 18117272558383022453",
                  "22182313 1 17845076536946559856",
                  "22907989 373 18262778736522109039",
                  "23536364 44 17988655064579980920",
                  "238 59 17695583487038492389",
                  "3493558 16 18335711529136898028",
                  "350125 39 18270403913848199363",
                  "5252454 2 18339356345357545697",
                  "5283173 99 18410862027898444742",
                  "57527585 21 18269820021607525469",
                  "59554788 170 18126841840118580147",
                  "6287921 2 18340492286919005705",
                  "7399639 24 17984684864929739971",
                  "7808743 9 18335419024035226689"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56432, 10, -2 },
                  { 1064, 10, -2 },
                  { 516, 10, -2 },
                  { 186, 10, -2 },
                  { 1086, 10, -2 },
                  { 101, 10, -2 },
                  { 65, 10, -2 },
                  { 325, 10, -2 },
                  { -321, 10, -2 },
                  { -507, 10, -2 },
                  { -128, 10, -2 },
                  { 84, 10, -2 },
                  { 127, 10, -2 },
                  { 18, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1175848, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3277, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              34,
              75,
              86,
              63,
              40,
              131,
              115,
              103,
              124,
              118,
              98,
              83,
              62,
              18,
              130,
              104,
              28,
              50,
              128,
              79,
              95,
              114,
              36,
              100,
              19,
              52,
              109,
              64,
              110,
              54,
              68,
              56,
              46,
              76,
              94,
              116,
              108,
              72,
              58,
              101,
              60,
              70,
              125,
              91,
              96,
              14,
              43,
              41,
              2,
              10,
              113,
              71,
              120,
              49,
              102,
              74,
              80,
              106,
              37,
              25,
              44,
              26,
              99,
              67,
              121,
              129,
              77,
              35,
              87,
              126,
              66,
              112,
              23,
              105,
              24,
              57,
              29,
              107,
              32,
              51,
              21,
              89,
              117,
              47,
              39,
              16,
              81,
              9,
              42,
              84,
              30,
              73,
              122,
              48,
              7,
              123,
              5,
              15,
              17,
              111,
              92,
              31,
              78,
              69,
              11,
              33,
              3,
              65,
              13,
              4,
              119,
              85,
              82,
              93,
              59,
              38,
              27,
              53,
              61,
              88,
              55,
              20,
              12,
              127,
              8,
              90,
              45,
              97,
              22,
              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 {
          "31",
          "1 -0.11",
          "11 0.08",
          "12 0.08",
          "13 0.03",
          "14 0.11",
          "15 -0.15",
          "16 -0.15",
          "17 -0.18",
          "18 0.11",
          "19 0.33",
          "2 -0.08",
          "20 0.04",
          "21 0.23",
          "22 0.28",
          "23 -0.15",
          "24 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.49",
          "3 -0.36",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "6 -0.56",
          "8 0.28"
        }
      },
      {
        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 { 7, 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 {
          "9",
          "1 1 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 7 9 10 hydrophobe",
          "5 2 5 19 20 21 rings",
          "6 11 12 13 14 15 16 rings",
          "6 20 21 23 24 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}