PC-Compound ::= {
  id {
    id cid 22997365
  },
  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
    },
    element {
      cl,
      o,
      o,
      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,
      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,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      27,
      27,
      27,
      28,
      28,
      28
    },
    aid2 {
      26,
      19,
      27,
      20,
      28,
      8,
      9,
      12,
      10,
      11,
      13,
      12,
      17,
      15,
      17,
      10,
      29,
      30,
      11,
      31,
      32,
      33,
      34,
      35,
      36,
      14,
      37,
      38,
      39,
      15,
      16,
      18,
      19,
      40,
      21,
      20,
      41,
      20,
      22,
      23,
      24,
      42,
      25,
      43,
      26,
      44,
      26,
      45,
      46,
      47,
      48,
      49,
      50,
      51
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      conformers {
        {
          x {
            { 76444, 10, -4 },
            { -42665, 10, -4 },
            { -26155, 10, -4 },
            { -11008, 10, -4 },
            { -24904, 10, -4 },
            { 10136, 10, -4 },
            { 12339, 10, -4 },
            { -1511, 10, -3 },
            { -9589, 10, -4 },
            { -27338, 10, -4 },
            { -21992, 10, -4 },
            { -3222, 10, -4 },
            { -36442, 10, -4 },
            { -9501, 10, -4 },
            { -1043, 10, -4 },
            { -23479, 10, -4 },
            { 17201, 10, -4 },
            { -696, 10, -3 },
            { -29122, 10, -4 },
            { -20852, 10, -4 },
            { 31535, 10, -4 },
            { 37629, 10, -4 },
            { 3933, 10, -3 },
            { 51516, 10, -4 },
            { 53216, 10, -4 },
            { 5931, 10, -3 },
            { -50399, 10, -4 },
            { -28877, 10, -4 },
            { -676, 10, -3 },
            { -17618, 10, -4 },
            { -8307, 10, -4 },
            { -626, 10, -4 },
            { -29476, 10, -4 },
            { -36077, 10, -4 },
            { -30558, 10, -4 },
            { -20135, 10, -4 },
            { -38391, 10, -4 },
            { -45531, 10, -4 },
            { -34484, 10, -4 },
            { -29554, 10, -4 },
            { -638, 10, -4 },
            { 31841, 10, -4 },
            { 34881, 10, -4 },
            { 56132, 10, -4 },
            { 59166, 10, -4 },
            { -4889, 10, -3 },
            { -48636, 10, -4 },
            { -60937, 10, -4 },
            { -19646, 10, -4 },
            { -36128, 10, -4 },
            { -33129, 10, -4 }
          },
          y {
            { -2452, 10, -4 },
            { 21105, 10, -4 },
            { 43441, 10, -4 },
            { -18435, 10, -4 },
            { -43293, 10, -4 },
            { -8472, 10, -4 },
            { 1549, 10, -3 },
            { -2342, 10, -3 },
            { -28604, 10, -4 },
            { -32534, 10, -4 },
            { -37562, 10, -4 },
            { -6819, 10, -4 },
            { -52248, 10, -4 },
            { 5581, 10, -4 },
            { 16784, 10, -4 },
            { 7054, 10, -4 },
            { 2936, 10, -4 },
            { 29368, 10, -4 },
            { 19748, 10, -4 },
            { 30915, 10, -4 },
            { 1631, 10, -4 },
            { -9725, 10, -4 },
            { 11724, 10, -4 },
            { -10988, 10, -4 },
            { 10461, 10, -4 },
            { -896, 10, -4 },
            { 9127, 10, -4 },
            { 50084, 10, -4 },
            { -28885, 10, -4 },
            { -15101, 10, -4 },
            { -23812, 10, -4 },
            { -34634, 10, -4 },
            { -36791, 10, -4 },
            { -26565, 10, -4 },
            { -31749, 10, -4 },
            { -45576, 10, -4 },
            { -56804, 10, -4 },
            { -47061, 10, -4 },
            { -60479, 10, -4 },
            { -1914, 10, -4 },
            { 38226, 10, -4 },
            { -17718, 10, -4 },
            { 2065, 10, -3 },
            { -19881, 10, -4 },
            { 18393, 10, -4 },
            { 3749, 10, -4 },
            { 2793, 10, -4 },
            { 12089, 10, -4 },
            { 51499, 10, -4 },
            { 44409, 10, -4 },
            { 59899, 10, -4 }
          },
          z {
            { -901, 10, -4 },
            { 239, 10, -3 },
            { 3347, 10, -4 },
            { -261, 10, -4 },
            { -2489, 10, -4 },
            { -59, 10, -4 },
            { 1208, 10, -4 },
            { -13449, 10, -4 },
            { 10204, 10, -4 },
            { -12177, 10, -4 },
            { 10708, 10, -4 },
            { 248, 10, -4 },
            { -1762, 10, -4 },
            { 1026, 10, -4 },
            { 1497, 10, -4 },
            { 1334, 10, -4 },
            { 449, 10, -4 },
            { 2278, 10, -4 },
            { 2116, 10, -4 },
            { 2588, 10, -4 },
            { 119, 10, -4 },
            { 5457, 10, -4 },
            { -5534, 10, -4 },
            { 514, 10, -3 },
            { -5851, 10, -4 },
            { -514, 10, -4 },
            { 1867, 10, -4 },
            { -8977, 10, -4 },
            { -18018, 10, -4 },
            { -20144, 10, -4 },
            { 19988, 10, -4 },
            { 8273, 10, -4 },
            { -22056, 10, -4 },
            { -9232, 10, -4 },
            { 14382, 10, -4 },
            { 17961, 10, -4 },
            { -11535, 10, -4 },
            { 1498, 10, -4 },
            { 5199, 10, -4 },
            { 1011, 10, -4 },
            { 2662, 10, -4 },
            { 10021, 10, -4 },
            { -9867, 10, -4 },
            { 9355, 10, -4 },
            { -10307, 10, -4 },
            { -7557, 10, -4 },
            { 10628, 10, -4 },
            { 2169, 10, -4 },
            { -14689, 10, -4 },
            { -14896, 10, -4 },
            { -6713, 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 "015EE97500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1151223, 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 { 45852, 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 {
                "10050765 1 18339080497600577000",
                "10119406 146 18269561537987207166",
                "10254770 206 17471289553699228354",
                "10411042 1 18123189275186742443",
                "1100329 8 18338517547034985729",
                "11062273 19 17545876027904225687",
                "11227688 84 17328315052853831566",
                "11297010 23 17397812493425996612",
                "11578080 2 17344899935236976248",
                "11763715 3 18047488986672873974",
                "12107183 9 18046337540844471378",
                "12553582 1 17981319303325224214",
                "12788726 201 18335972138503374443",
                "13052359 8 18411417302270255631",
                "13140716 1 18269274732285551688",
                "13540713 5 18186519909171568520",
                "13590594 115 18121225531046475587",
                "13690498 29 18199201749010676820",
                "13757389 114 18264222343760925236",
                "138480 1 16681473989297263275",
                "13911987 19 18262502699185485653",
                "140371 6 17471851875520580065",
                "14508225 48 18196924698504048309",
                "14790565 3 18122344579836766024",
                "14844126 61 18341046410778262050",
                "14866123 147 18410856590100959867",
                "15042514 8 18339365261698848947",
                "15131766 46 15649339743256694588",
                "15250474 111 18261662711173127338",
                "15439362 3 17909269083993459318",
                "15927050 60 18266459811031742986",
                "16087824 20 18411138040177499031",
                "17539 30 18341325686335474142",
                "1813 80 17768551716943105070",
                "19301679 30 18338524135362843946",
                "19427546 20 18408889572736404268",
                "19591789 44 18195245507940901595",
                "20101258 96 18266186221371375034",
                "21033648 29 18197484152544995368",
                "21120745 212 18193290791057772836",
                "21133410 171 17402552802351439226",
                "21478907 32 18194965368625446299",
                "21703447 108 18125427868803577024",
                "22311459 1 18411419496877432376",
                "23366157 5 17255973264633991609",
                "23536364 44 18192974110461048975",
                "23559900 14 18271800242714385144",
                "23929065 36 18268407170967898784",
                "255183 313 18269858487667028475",
                "283562 15 18270400461132758977",
                "3091708 16 9128785999477780817",
                "350125 39 18338518534519527777",
                "3610482 184 17969524709355481318",
                "38695281 34 18049157774303281792",
                "4073 2 18410857656138663170",
                "4409770 3 18409165507004621789",
                "5104073 3 18340762741716257304",
                "5171179 24 17843674714907340728",
                "5309563 4 17979075216993526374",
                "5486654 2 18411981326197908245",
                "563151 97 18050277077784559973",
                "59025328 239 16838218674836317879",
                "59755656 520 18337668607861851052",
                "6058803 2 18259423018961263648",
                "6669772 16 18056481655668741558",
                "6700243 42 17769696223053976036",
                "70251023 43 17761490696425162627",
                "77188 2 17978510063552044389",
                "7970288 3 18124314076373709462",
                "9981440 41 18120097186844364281"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 54643, 10, -2 },
                { 1204, 10, -2 },
                { 656, 10, -2 },
                { 9, 10, -1 },
                { 253, 10, -1 },
                { 162, 10, -2 },
                { 11, 10, -2 },
                { 75, 10, -2 },
                { 55, 10, -2 },
                { -1397, 10, -2 },
                { 57, 10, -2 },
                { -31, 10, -2 },
                { 44, 10, -2 },
                { -66, 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 { 1180356, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3034, 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 "2010.05.05"
          },
          value ivec {
            1,
            4,
            3,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "32",
        "1 -0.18",
        "10 0.27",
        "11 0.27",
        "12 0.41",
        "13 0.27",
        "15 0.31",
        "16 -0.15",
        "17 0.62",
        "18 -0.15",
        "19 0.08",
        "2 -0.36",
        "20 0.08",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 -0.15",
        "26 0.18",
        "27 0.28",
        "28 0.28",
        "3 -0.36",
        "4 -0.84",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "5 -0.81",
        "6 -0.62",
        "7 -0.62",
        "8 0.37",
        "9 0.37"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 52, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "9",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 5 cation",
        "3 4 6 12 cation",
        "3 6 7 17 cation",
        "6 14 15 16 18 19 20 rings",
        "6 21 22 23 24 25 26 rings",
        "6 4 5 8 9 10 11 rings",
        "6 6 7 12 14 15 17 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    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 1
  }
}