PC-Compounds ::= {
  {
    id {
      id cid 2673126
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        12,
        9,
        11,
        7,
        8,
        10,
        9,
        10,
        21,
        9,
        14,
        10,
        19,
        20,
        12,
        13,
        14,
        15,
        16,
        17,
        22,
        23,
        24,
        25,
        26,
        18,
        27,
        18,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -30472, 10, -4 },
              { 41254, 10, -4 },
              { -17518, 10, -4 },
              { 6589, 10, -4 },
              { 17092, 10, -4 },
              { 35225, 10, -4 },
              { -6512, 10, -4 },
              { -2972, 10, -3 },
              { 30445, 10, -4 },
              { 6418, 10, -4 },
              { 53948, 10, -4 },
              { -36846, 10, -4 },
              { -35066, 10, -4 },
              { 4885, 10, -3 },
              { 67834, 10, -4 },
              { -49318, 10, -4 },
              { -47538, 10, -4 },
              { -54664, 10, -4 },
              { -5538, 10, -4 },
              { -8013, 10, -4 },
              { 15351, 10, -4 },
              { -29684, 10, -4 },
              { 54665, 10, -4 },
              { 74637, 10, -4 },
              { 68663, 10, -4 },
              { 71312, 10, -4 },
              { -54995, 10, -4 },
              { -51712, 10, -4 },
              { -64377, 10, -4 }
            },
            y {
              { -24382, 10, -4 },
              { 13996, 10, -4 },
              { -2056, 10, -4 },
              { -13755, 10, -4 },
              { 5947, 10, -4 },
              { -9813, 10, -4 },
              { 5951, 10, -4 },
              { 869, 10, -4 },
              { 1936, 10, -4 },
              { -1996, 10, -4 },
              { 2552, 10, -4 },
              { -8582, 10, -4 },
              { 13588, 10, -4 },
              { -9487, 10, -4 },
              { 6288, 10, -4 },
              { -5315, 10, -4 },
              { 16855, 10, -4 },
              { 7404, 10, -4 },
              { 14515, 10, -4 },
              { 9551, 10, -4 },
              { 15619, 10, -4 },
              { 21034, 10, -4 },
              { -18442, 10, -4 },
              { -2167, 10, -4 },
              { 9425, 10, -4 },
              { 14491, 10, -4 },
              { -12569, 10, -4 },
              { 2675, 10, -3 },
              { 9948, 10, -4 }
            },
            z {
              { -6414, 10, -4 },
              { -5145, 10, -4 },
              { 9, 10, -1 },
              { 8568, 10, -4 },
              { 1055, 10, -4 },
              { 2917, 10, -4 },
              { 4751, 10, -4 },
              { 367, 10, -3 },
              { 164, 10, -4 },
              { 509, 10, -3 },
              { -3715, 10, -4 },
              { -3709, 10, -4 },
              { 5726, 10, -4 },
              { 675, 10, -4 },
              { -7026, 10, -4 },
              { -9032, 10, -4 },
              { 402, 10, -4 },
              { -6977, 10, -4 },
              { 11519, 10, -4 },
              { -5511, 10, -4 },
              { -1556, 10, -4 },
              { 11529, 10, -4 },
              { 243, 10, -3 },
              { -5551, 10, -4 },
              { -17485, 10, -4 },
              { -661, 10, -4 },
              { -14806, 10, -4 },
              { 202, 10, -3 },
              { -11117, 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 "0028C9E600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 401037, 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 { 25379, 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 {
                  "10354089 29 8502655909491995868",
                  "10595046 47 18411136956764461764",
                  "11089746 13 18259984899146224328",
                  "11315181 36 16917069970770135209",
                  "12091667 2 18335707152063842184",
                  "12107183 9 17618785756275200944",
                  "12236239 1 18408038498500520026",
                  "12507557 5 14273460283822568143",
                  "12596602 18 10592039163403241030",
                  "13167823 11 18411135852989755490",
                  "13288520 33 17917991698746750701",
                  "13668630 136 16200434684370393532",
                  "1420 363 14333408952125090164",
                  "14251752 14 18342457028646609622",
                  "14251757 5 18199747127536432887",
                  "14528608 73 18410292527803093564",
                  "15183329 4 18412543193296941892",
                  "15716309 27 11887956549170054596",
                  "17834072 33 18413106173520992388",
                  "17834072 8 18272933825562891372",
                  "17870717 6 17632581552450239143",
                  "18222031 100 15841549665712118304",
                  "19489759 90 17489307464767920753",
                  "200 152 18202001023156202912",
                  "20281389 69 16588021307853608436",
                  "20645477 56 14562528496308606395",
                  "20645477 70 18337391531275068650",
                  "20871999 31 18201715155066102409",
                  "21033648 29 14779535833533507197",
                  "21267235 1 18342176713564146287",
                  "220451 1 18202287987180317002",
                  "23198884 109 18412543202414488181",
                  "23402539 116 18410292519213217556",
                  "23402655 69 18408041810273687658",
                  "23557571 272 17274549732528548184",
                  "23559900 14 18059847415342990272",
                  "29717793 49 18273221872541081188",
                  "300161 21 18334855022141644736",
                  "3004659 81 18340207389328340926",
                  "328310 630 17677065636784272100",
                  "34797466 226 17489311931491944268",
                  "351380 3 12031786950802078308",
                  "4073 2 18041003990089152130",
                  "4214541 1 18413670218717460945",
                  "542803 24 18113336405502928096",
                  "559249 180 18343015549950912247",
                  "59755656 520 17167580505219690939",
                  "6327066 14 17974283228188548389",
                  "633830 44 17603867827449291674",
                  "7062679 117 18272090521413540766"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35445, 10, -2 },
                  { 1599, 10, -2 },
                  { 172, 10, -2 },
                  { 89, 10, -2 },
                  { 1233, 10, -2 },
                  { 54, 10, -2 },
                  { 4, 10, -2 },
                  { -288, 10, -2 },
                  { 464, 10, -2 },
                  { -163, 10, -2 },
                  { 15, 10, -2 },
                  { -24, 10, -2 },
                  { 3, 10, -2 },
                  { -93, 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 { 725917, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 206, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              34,
              90,
              205,
              79,
              14,
              204,
              50,
              47,
              198,
              97,
              192,
              100,
              197,
              180,
              195,
              137,
              138,
              65,
              67,
              48,
              55,
              99,
              111,
              66,
              201,
              51,
              165,
              141,
              188,
              27,
              208,
              185,
              183,
              114,
              81,
              58,
              157,
              202,
              25,
              84,
              64,
              22,
              72,
              178,
              115,
              132,
              147,
              119,
              3,
              182,
              172,
              187,
              131,
              143,
              196,
              177,
              184,
              62,
              193,
              19,
              130,
              9,
              168,
              88,
              155,
              59,
              15,
              38,
              135,
              174,
              91,
              80,
              43,
              95,
              125,
              44,
              46,
              69,
              42,
              85,
              30,
              200,
              171,
              124,
              24,
              189,
              191,
              199,
              37,
              33,
              153,
              181,
              41,
              110,
              190,
              96,
              129,
              194,
              133,
              149,
              8,
              92,
              60,
              68,
              144,
              11,
              108,
              154,
              179,
              5,
              87,
              4,
              73,
              89,
              164,
              105,
              136,
              86,
              156,
              107,
              186,
              207,
              102,
              82,
              121,
              113,
              75,
              2,
              173,
              167,
              206,
              146,
              18,
              45,
              116,
              117,
              106,
              77,
              40,
              148,
              162,
              109,
              32,
              70,
              122,
              169,
              142,
              63,
              127,
              203,
              145,
              61,
              152,
              120,
              94,
              26,
              159,
              21,
              31,
              176,
              74,
              160,
              83,
              103,
              150,
              101,
              175,
              54,
              98,
              140,
              139,
              128,
              20,
              56,
              158,
              126,
              151,
              10,
              78,
              49,
              23,
              35,
              52,
              17,
              36,
              170,
              123,
              166,
              13,
              12,
              16,
              163,
              28,
              39,
              104,
              161,
              112,
              53,
              93,
              29,
              118,
              71,
              76,
              7,
              6,
              134,
              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 {
          "24",
          "1 -0.18",
          "10 0.57",
          "11 -0.14",
          "12 0.18",
          "13 -0.15",
          "14 0.08",
          "15 0.18",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "2 -0.08",
          "21 0.37",
          "22 0.15",
          "23 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "4 -0.57",
          "5 -0.49",
          "6 -0.57",
          "7 0.34",
          "8 0.08",
          "9 0.44"
        }
      },
      {
        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 { 5, 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 {
          "5",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "5 2 6 9 11 14 rings",
          "6 8 12 13 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 3
    }
  }
}