PC-Compounds ::= {
  {
    id {
      id cid 22997455
    },
    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
      },
      element {
        cl,
        o,
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        30,
        30,
        30
      },
      aid2 {
        29,
        16,
        45,
        21,
        28,
        22,
        30,
        9,
        10,
        13,
        11,
        12,
        14,
        14,
        19,
        17,
        19,
        11,
        31,
        32,
        12,
        33,
        34,
        35,
        36,
        37,
        38,
        16,
        39,
        40,
        15,
        17,
        18,
        41,
        42,
        20,
        21,
        43,
        23,
        22,
        44,
        22,
        24,
        25,
        26,
        46,
        27,
        47,
        29,
        48,
        29,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        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,
        single,
        single,
        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,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 72488, 10, -4 },
              { -69162, 10, -4 },
              { -25059, 10, -4 },
              { -6, 10, -2 },
              { -36571, 10, -4 },
              { -13349, 10, -4 },
              { 10011, 10, -4 },
              { 22238, 10, -4 },
              { -30922, 10, -4 },
              { -34628, 10, -4 },
              { -15925, 10, -4 },
              { -19756, 10, -4 },
              { -50777, 10, -4 },
              { -1351, 10, -4 },
              { -1727, 10, -4 },
              { -55383, 10, -4 },
              { 10701, 10, -4 },
              { -13726, 10, -4 },
              { 21268, 10, -4 },
              { 10731, 10, -4 },
              { -13402, 10, -4 },
              { -1159, 10, -4 },
              { 3366, 10, -3 },
              { 44747, 10, -4 },
              { 34582, 10, -4 },
              { 56753, 10, -4 },
              { 46588, 10, -4 },
              { -37164, 10, -4 },
              { 57674, 10, -4 },
              { -782, 10, -4 },
              { -36056, 10, -4 },
              { -32275, 10, -4 },
              { -38694, 10, -4 },
              { -39822, 10, -4 },
              { -12298, 10, -4 },
              { -10466, 10, -4 },
              { -14729, 10, -4 },
              { -18784, 10, -4 },
              { -52588, 10, -4 },
              { -57042, 10, -4 },
              { -54321, 10, -4 },
              { -49797, 10, -4 },
              { -23044, 10, -4 },
              { 20228, 10, -4 },
              { -71823, 10, -4 },
              { 44325, 10, -4 },
              { 26152, 10, -4 },
              { 65306, 10, -4 },
              { 4717, 10, -3 },
              { -38499, 10, -4 },
              { -37875, 10, -4 },
              { -4542, 10, -3 },
              { 7913, 10, -4 },
              { -1001, 10, -3 },
              { -357, 10, -4 }
            },
            y {
              { -32027, 10, -4 },
              { -41222, 10, -4 },
              { 40215, 10, -4 },
              { 53392, 10, -4 },
              { -25755, 10, -4 },
              { -9127, 10, -4 },
              { -9139, 10, -4 },
              { 11625, 10, -4 },
              { -21216, 10, -4 },
              { -15442, 10, -4 },
              { -18439, 10, -4 },
              { -12483, 10, -4 },
              { -28888, 10, -4 },
              { -1933, 10, -4 },
              { 11982, 10, -4 },
              { -38321, 10, -4 },
              { 18514, 10, -4 },
              { 1929, 10, -3 },
              { -1825, 10, -4 },
              { 32441, 10, -4 },
              { 332, 10, -2 },
              { 3978, 10, -3 },
              { -9133, 10, -4 },
              { -3601, 10, -4 },
              { -21746, 10, -4 },
              { -1068, 10, -3 },
              { -28826, 10, -4 },
              { 32671, 10, -4 },
              { -23294, 10, -4 },
              { 59989, 10, -4 },
              { -12155, 10, -4 },
              { -28916, 10, -4 },
              { -18653, 10, -4 },
              { -6169, 10, -4 },
              { -1421, 10, -3 },
              { -27798, 10, -4 },
              { -21189, 10, -4 },
              { -4201, 10, -4 },
              { -34021, 10, -4 },
              { -19876, 10, -4 },
              { -33919, 10, -4 },
              { -47738, 10, -4 },
              { 13767, 10, -4 },
              { 37764, 10, -4 },
              { -47328, 10, -4 },
              { 6162, 10, -4 },
              { -26289, 10, -4 },
              { -6257, 10, -4 },
              { -38635, 10, -4 },
              { 26738, 10, -4 },
              { 26598, 10, -4 },
              { 39856, 10, -4 },
              { 57068, 10, -4 },
              { 57686, 10, -4 },
              { 70773, 10, -4 }
            },
            z {
              { -1783, 10, -4 },
              { -64, 10, -2 },
              { 2511, 10, -4 },
              { 1786, 10, -4 },
              { 1155, 10, -4 },
              { 16, 10, -2 },
              { 771, 10, -4 },
              { 548, 10, -4 },
              { 13921, 10, -4 },
              { -9111, 10, -4 },
              { 12627, 10, -4 },
              { -11178, 10, -4 },
              { 2655, 10, -4 },
              { 125, 10, -3 },
              { 1408, 10, -4 },
              { -8344, 10, -4 },
              { 1032, 10, -4 },
              { 1912, 10, -4 },
              { 448, 10, -4 },
              { 1174, 10, -4 },
              { 2044, 10, -4 },
              { 1674, 10, -4 },
              { -96, 10, -4 },
              { -6504, 10, -4 },
              { 5791, 10, -4 },
              { -7027, 10, -4 },
              { 5268, 10, -4 },
              { 2867, 10, -4 },
              { -1142, 10, -4 },
              { -10858, 10, -4 },
              { 17415, 10, -4 },
              { 21614, 10, -4 },
              { -18759, 10, -4 },
              { -6327, 10, -4 },
              { 22076, 10, -4 },
              { 10879, 10, -4 },
              { -15582, 10, -4 },
              { -18304, 10, -4 },
              { 12199, 10, -4 },
              { 2988, 10, -4 },
              { -18297, 10, -4 },
              { -8039, 10, -4 },
              { 2253, 10, -4 },
              { 896, 10, -4 },
              { -13484, 10, -4 },
              { -11273, 10, -4 },
              { 10945, 10, -4 },
              { -12072, 10, -4 },
              { 9916, 10, -4 },
              { -6244, 10, -4 },
              { 11957, 10, -4 },
              { 3206, 10, -4 },
              { -16831, 10, -4 },
              { -16277, 10, -4 },
              { -9102, 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 "015EE9CF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1160576, 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 { 56002, 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 18411700972476765224",
                  "10119406 146 17764875689206017582",
                  "10254770 206 16389301843019486410",
                  "10411042 1 18411418440189123878",
                  "10622 236 17413574396944220679",
                  "1100329 8 18337675196120870849",
                  "11062273 19 17759801846131797029",
                  "11135609 149 18125978685110546247",
                  "11578080 2 17631997724202181664",
                  "11763715 3 18336565858039704668",
                  "11991303 11 17972886851770981373",
                  "12107183 9 18270975617683649771",
                  "12788726 201 18190173482066051770",
                  "13140716 1 18412264995850153448",
                  "13248334 5 17978791534287022348",
                  "13540713 4 18272071791778854432",
                  "13583140 156 14548462362719634370",
                  "13590594 115 18409739473760310385",
                  "13617811 41 18192433194307189996",
                  "13690498 29 18270975548863810022",
                  "13692115 27 18201729465306932030",
                  "13757389 114 17904219035629832252",
                  "138480 1 15383592781574608768",
                  "13911987 19 17828755145647310525",
                  "13955234 65 17836087041257135003",
                  "140371 6 18119812658145821416",
                  "14790565 3 17400643723456948424",
                  "14866123 147 18265897956320784595",
                  "15042514 8 18338803290665967121",
                  "15131766 46 15579274378463128654",
                  "15250474 111 17972311816603307730",
                  "15629462 23 18270949173511667895",
                  "15927050 60 17832708967785502514",
                  "15968369 26 17684649123120665442",
                  "16087824 20 18194121816518492641",
                  "16992752 21 18411709781591833382",
                  "1813 80 18129397027827112030",
                  "19311894 1 18337948983717336697",
                  "19427546 20 18264213513597697502",
                  "20101258 96 18410022013546077328",
                  "21120745 212 18337408058251195340",
                  "21133410 32 16226916469550288546",
                  "21133410 58 18195797690723971407",
                  "21478907 32 18410857667831152795",
                  "21703447 108 18340193168733426226",
                  "22033318 11 17983612794987703267",
                  "22311459 1 18122065304184004192",
                  "23536364 44 18262784195320346167",
                  "23559900 14 18121214544277857459",
                  "24771750 20 17396144998369481204",
                  "255183 313 18053684489909071681",
                  "255183 451 18270965777206855295",
                  "3103668 31 18262232219488569933",
                  "3383291 50 17331114997272914266",
                  "3627633 1 18410292471609926604",
                  "38695281 34 17327458021767073496",
                  "4409770 3 18120092788702848425",
                  "463206 1 18263083382537411666",
                  "5171179 24 18201147824109273024",
                  "5309563 4 18411699915229521342",
                  "6004065 56 18121494919352485282",
                  "6058803 2 17971199119668051354",
                  "6695519 79 16539349553387664323",
                  "6697151 62 18195499676033210967",
                  "6700243 42 17843155574205752294",
                  "70251023 43 18338232803435279707",
                  "77188 2 18338797917783134164",
                  "7970288 3 18412543232385515486",
                  "9981440 41 17471019072972937664"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58172, 10, -2 },
                  { 1303, 10, -2 },
                  { 803, 10, -2 },
                  { 94, 10, -2 },
                  { 1296, 10, -2 },
                  { 971, 10, -2 },
                  { 0, 10, 0 },
                  { -2325, 10, -2 },
                  { -215, 10, -2 },
                  { -1077, 10, -2 },
                  { -112, 10, -2 },
                  { -47, 10, -2 },
                  { -35, 10, -2 },
                  { -114, 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 { 1248534, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3242, 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 "2010.05.05"
            },
            value ivec {
              1,
              3,
              4,
              6,
              5,
              7,
              2,
              8
            }
          }
        }
      }
    },
    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 0.27",
          "11 0.37",
          "12 0.37",
          "13 0.27",
          "14 0.41",
          "16 0.28",
          "17 0.31",
          "18 -0.15",
          "19 0.62",
          "2 -0.68",
          "20 -0.15",
          "21 0.08",
          "22 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "29 0.18",
          "3 -0.36",
          "30 0.28",
          "4 -0.36",
          "43 0.15",
          "44 0.15",
          "45 0.4",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "6 -0.84",
          "7 -0.62",
          "8 -0.62",
          "9 0.27"
        }
      },
      {
        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 { 72, 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 {
          "11",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "3 6 7 14 cation",
          "3 7 8 19 cation",
          "6 15 17 18 20 21 22 rings",
          "6 23 24 25 26 27 29 rings",
          "6 5 6 9 10 11 12 rings",
          "6 7 8 14 15 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}