PC-Compounds ::= {
  {
    id {
      id cid 44263561
    },
    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,
        53,
        54,
        55,
        56
      },
      element {
        cl,
        cl,
        s,
        o,
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31
      },
      aid2 {
        24,
        27,
        4,
        5,
        8,
        17,
        18,
        53,
        18,
        9,
        10,
        11,
        13,
        32,
        12,
        15,
        33,
        14,
        34,
        35,
        13,
        18,
        36,
        16,
        37,
        38,
        19,
        20,
        21,
        39,
        40,
        22,
        23,
        24,
        41,
        25,
        42,
        26,
        43,
        44,
        28,
        45,
        29,
        46,
        27,
        27,
        47,
        48,
        49,
        50,
        30,
        51,
        30,
        52,
        31,
        54,
        55,
        56
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 8,
        top 13,
        bottom 11,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 15,
        bottom 12,
        below 33,
        parity counterclockwise,
        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,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 44708, 10, -4 },
              { 64334, 10, -4 },
              { -8108, 10, -4 },
              { 3429, 10, -4 },
              { -18526, 10, -4 },
              { 15394, 10, -4 },
              { 9928, 10, -4 },
              { -288, 10, -3 },
              { -13174, 10, -4 },
              { 6816, 10, -4 },
              { -14139, 10, -4 },
              { 2853, 10, -4 },
              { -7991, 10, -4 },
              { -26529, 10, -4 },
              { 21214, 10, -4 },
              { -27646, 10, -4 },
              { -15707, 10, -4 },
              { 9579, 10, -4 },
              { 26033, 10, -4 },
              { 29678, 10, -4 },
              { -39852, 10, -4 },
              { -2924, 10, -3 },
              { -8173, 10, -4 },
              { 39317, 10, -4 },
              { 42961, 10, -4 },
              { -40812, 10, -4 },
              { 47781, 10, -4 },
              { -35241, 10, -4 },
              { -14174, 10, -4 },
              { -27708, 10, -4 },
              { -34125, 10, -4 },
              { -22887, 10, -4 },
              { 5061, 10, -4 },
              { -14653, 10, -4 },
              { -5123, 10, -4 },
              { -12722, 10, -4 },
              { -26137, 10, -4 },
              { -35527, 10, -4 },
              { -28329, 10, -4 },
              { -18566, 10, -4 },
              { 19458, 10, -4 },
              { 26074, 10, -4 },
              { -48984, 10, -4 },
              { -39292, 10, -4 },
              { -35335, 10, -4 },
              { 2347, 10, -4 },
              { 49416, 10, -4 },
              { -3197, 10, -3 },
              { -41693, 10, -4 },
              { -49616, 10, -4 },
              { -45801, 10, -4 },
              { -8211, 10, -4 },
              { 20041, 10, -4 },
              { -38129, 10, -4 },
              { -26941, 10, -4 },
              { -42302, 10, -4 }
            },
            y {
              { 29596, 10, -4 },
              { 4549, 10, -4 },
              { -727, 10, -3 },
              { -12362, 10, -4 },
              { -7, 10, -4 },
              { -13258, 10, -4 },
              { 6775, 10, -4 },
              { 1878, 10, -4 },
              { 9564, 10, -4 },
              { -4535, 10, -4 },
              { 23716, 10, -4 },
              { 1449, 10, -4 },
              { 9171, 10, -4 },
              { 30931, 10, -4 },
              { -2089, 10, -4 },
              { 4505, 10, -3 },
              { -20914, 10, -4 },
              { -1042, 10, -4 },
              { 10956, 10, -4 },
              { -12883, 10, -4 },
              { 52381, 10, -4 },
              { -20387, 10, -4 },
              { -32213, 10, -4 },
              { 13207, 10, -4 },
              { -10632, 10, -4 },
              { 66538, 10, -4 },
              { 2414, 10, -4 },
              { -3116, 10, -3 },
              { -42984, 10, -4 },
              { -42458, 10, -4 },
              { -53981, 10, -4 },
              { 4574, 10, -4 },
              { -15244, 10, -4 },
              { 23511, 10, -4 },
              { 2947, 10, -3 },
              { 14228, 10, -4 },
              { 31533, 10, -4 },
              { 25221, 10, -4 },
              { 44522, 10, -4 },
              { 50717, 10, -4 },
              { 19397, 10, -4 },
              { -23101, 10, -4 },
              { 46891, 10, -4 },
              { 52796, 10, -4 },
              { -11733, 10, -4 },
              { -32928, 10, -4 },
              { -19162, 10, -4 },
              { 72397, 10, -4 },
              { 66482, 10, -4 },
              { 7159, 10, -3 },
              { -30645, 10, -4 },
              { -51749, 10, -4 },
              { -15236, 10, -4 },
              { -61047, 10, -4 },
              { -59239, 10, -4 },
              { -50632, 10, -4 }
            },
            z {
              { -5771, 10, -4 },
              { -11663, 10, -4 },
              { -18968, 10, -4 },
              { -26133, 10, -4 },
              { -25971, 10, -4 },
              { 29589, 10, -4 },
              { 39171, 10, -4 },
              { -561, 10, -3 },
              { 2174, 10, -4 },
              { 4, 10, -1 },
              { -3283, 10, -4 },
              { 17113, 10, -4 },
              { 162, 10, -2 },
              { 2015, 10, -4 },
              { 76, 10, -4 },
              { -3762, 10, -4 },
              { -107, 10, -2 },
              { 2976, 10, -3 },
              { -1009, 10, -4 },
              { -2453, 10, -4 },
              { 1797, 10, -4 },
              { -7364, 10, -4 },
              { -7516, 10, -4 },
              { -4621, 10, -4 },
              { -6069, 10, -4 },
              { -3663, 10, -4 },
              { -7152, 10, -4 },
              { -843, 10, -4 },
              { -993, 10, -4 },
              { 2342, 10, -4 },
              { 9305, 10, -4 },
              { 187, 10, -3 },
              { 4877, 10, -4 },
              { -14236, 10, -4 },
              { -794, 10, -4 },
              { 24501, 10, -4 },
              { 12953, 10, -4 },
              { -589, 10, -4 },
              { -14695, 10, -4 },
              { -1362, 10, -4 },
              { 938, 10, -4 },
              { -1645, 10, -4 },
              { -781, 10, -4 },
              { 12737, 10, -4 },
              { -98, 10, -2 },
              { -10124, 10, -4 },
              { -8004, 10, -4 },
              { -957, 10, -4 },
              { -14574, 10, -4 },
              { 43, 10, -3 },
              { 1674, 10, -4 },
              { 1396, 10, -4 },
              { 37999, 10, -4 },
              { 1967, 10, -4 },
              { 15686, 10, -4 },
              { 15778, 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 "02A3688900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 533112, 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 { 50818, 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 {
                  "10764073 3 12745682245683057574",
                  "107951 10 18198627631451468807",
                  "11578080 2 17488730298573405896",
                  "11763715 3 17975442387677689212",
                  "12160290 23 17986931064596538577",
                  "12633257 1 15049510004565204387",
                  "12714826 92 17775006842609622534",
                  "12788726 201 18335412508622605915",
                  "13149001 5 16987695957872448432",
                  "13955234 65 17401777320019246329",
                  "14713325 29 18412550933160403494",
                  "14932701 244 18116990186196159212",
                  "15439362 3 17980765931327636812",
                  "17980427 26 17313952888189126770",
                  "20721686 124 17614285459852096911",
                  "23419403 2 16381149586472069082",
                  "23559900 14 17619059977575349071",
                  "3380486 77 16182702500226169813",
                  "4058900 60 17766012605186840396",
                  "469060 322 17836379511635038000",
                  "57527585 21 17391674268506693700",
                  "77188 2 17906178699877572567"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6171, 10, -1 },
                  { 889, 10, -2 },
                  { 802, 10, -2 },
                  { 236, 10, -2 },
                  { 1313, 10, -2 },
                  { 1087, 10, -2 },
                  { 215, 10, -2 },
                  { 157, 10, -2 },
                  { -289, 10, -2 },
                  { -1843, 10, -2 },
                  { -58, 10, -2 },
                  { 58, 10, -2 },
                  { -57, 10, -2 },
                  { 35, 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 { 1274786, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3557, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              10,
              6,
              45,
              44,
              3,
              23,
              46,
              19,
              42,
              8,
              15,
              50,
              33,
              48,
              9,
              29,
              22,
              43,
              21,
              25,
              13,
              30,
              41,
              51,
              52,
              39,
              17,
              28,
              34,
              2,
              47,
              14,
              4,
              11,
              40,
              32,
              16,
              56,
              35,
              27,
              7,
              36,
              12,
              5,
              24,
              38,
              20,
              49,
              26,
              55,
              57,
              18,
              53,
              37,
              54,
              31
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.18",
          "10 0.64",
          "12 -0.12",
          "13 -0.29",
          "15 -0.14",
          "17 -0.01",
          "18 0.71",
          "19 -0.15",
          "2 -0.18",
          "20 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.18",
          "25 -0.15",
          "27 0.18",
          "28 -0.15",
          "29 -0.15",
          "3 1.45",
          "30 -0.14",
          "31 0.14",
          "36 0.15",
          "4 -0.65",
          "41 0.15",
          "42 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.65",
          "51 0.15",
          "52 0.15",
          "53 0.5",
          "6 -0.65",
          "7 -0.57",
          "8 -0.85",
          "9 0.49"
        }
      },
      {
        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 { 86, 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 {
          "10",
          "1 26 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 6 7 18 anion",
          "4 11 14 16 21 hydrophobe",
          "5 8 9 10 12 13 rings",
          "6 15 19 20 24 25 27 rings",
          "6 17 22 23 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}