PC-Compounds ::= {
  {
    id {
      id cid 2726
    },
    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
      },
      element {
        cl,
        s,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        18,
        10,
        11,
        5,
        8,
        9,
        7,
        16,
        17,
        6,
        22,
        23,
        7,
        24,
        25,
        26,
        27,
        10,
        12,
        11,
        13,
        14,
        15,
        18,
        28,
        19,
        29,
        20,
        30,
        21,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        20,
        21,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -50532, 10, -4 },
              { -4721, 10, -4 },
              { -573, 10, -4 },
              { 24307, 10, -4 },
              { 261, 10, -3 },
              { 135, 10, -3 },
              { 10185, 10, -4 },
              { -13932, 10, -4 },
              { 9781, 10, -4 },
              { -17119, 10, -4 },
              { 8942, 10, -4 },
              { -24653, 10, -4 },
              { 21163, 10, -4 },
              { -30396, 10, -4 },
              { 192, 10, -2 },
              { 28939, 10, -4 },
              { 3235, 10, -3 },
              { -37837, 10, -4 },
              { 31306, 10, -4 },
              { -40708, 10, -4 },
              { 30338, 10, -4 },
              { -3749, 10, -4 },
              { 12684, 10, -4 },
              { 3331, 10, -4 },
              { -8977, 10, -4 },
              { 8416, 10, -4 },
              { 7, 10, -1 },
              { -23024, 10, -4 },
              { 22447, 10, -4 },
              { -32848, 10, -4 },
              { 1861, 10, -3 },
              { 39768, 10, -4 },
              { 26867, 10, -4 },
              { 24564, 10, -4 },
              { 29179, 10, -4 },
              { 42898, 10, -4 },
              { 31605, 10, -4 },
              { 39874, 10, -4 },
              { -50891, 10, -4 },
              { 38183, 10, -4 }
            },
            y {
              { -13975, 10, -4 },
              { 21681, 10, -4 },
              { -75, 10, -3 },
              { -22659, 10, -4 },
              { -13541, 10, -4 },
              { -2509, 10, -3 },
              { -23789, 10, -4 },
              { 1236, 10, -4 },
              { 8901, 10, -4 },
              { 11264, 10, -4 },
              { 19689, 10, -4 },
              { -6413, 10, -4 },
              { 8396, 10, -4 },
              { 13244, 10, -4 },
              { 29282, 10, -4 },
              { -34755, 10, -4 },
              { -20201, 10, -4 },
              { -437, 10, -3 },
              { 17983, 10, -4 },
              { 5448, 10, -4 },
              { 28421, 10, -4 },
              { -15192, 10, -4 },
              { -14315, 10, -4 },
              { -34516, 10, -4 },
              { -26139, 10, -4 },
              { -32449, 10, -4 },
              { -14981, 10, -4 },
              { -14085, 10, -4 },
              { 991, 10, -4 },
              { 2091, 10, -3 },
              { 37555, 10, -4 },
              { -34257, 10, -4 },
              { -43848, 10, -4 },
              { -35787, 10, -4 },
              { -10938, 10, -4 },
              { -18865, 10, -4 },
              { -28398, 10, -4 },
              { 17329, 10, -4 },
              { 7186, 10, -4 },
              { 35901, 10, -4 }
            },
            z {
              { -9548, 10, -4 },
              { 14743, 10, -4 },
              { -6375, 10, -4 },
              { 6091, 10, -4 },
              { -12851, 10, -4 },
              { -2922, 10, -4 },
              { 9524, 10, -4 },
              { -2059, 10, -4 },
              { -5542, 10, -4 },
              { 7313, 10, -4 },
              { 348, 10, -3 },
              { -7153, 10, -4 },
              { -13884, 10, -4 },
              { 11501, 10, -4 },
              { 4206, 10, -4 },
              { -735, 10, -4 },
              { 18074, 10, -4 },
              { -2993, 10, -4 },
              { -13158, 10, -4 },
              { 6366, 10, -4 },
              { -408, 10, -3 },
              { -21628, 10, -4 },
              { -16927, 10, -4 },
              { -816, 10, -3 },
              { 581, 10, -4 },
              { 16045, 10, -4 },
              { 15234, 10, -4 },
              { -14674, 10, -4 },
              { -21705, 10, -4 },
              { 18825, 10, -4 },
              { 1125, 10, -3 },
              { -24, 10, -2 },
              { 5025, 10, -4 },
              { -10708, 10, -4 },
              { 22997, 10, -4 },
              { 15429, 10, -4 },
              { 25311, 10, -4 },
              { -19802, 10, -4 },
              { 9735, 10, -4 },
              { -3483, 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 "00000AA60000000C"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 717033, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25402, 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 {
                  "1100329 8 18409445916745755154",
                  "11578080 2 17822291211044196565",
                  "11582403 64 12583959869189254606",
                  "12553582 1 18048887298843551427",
                  "12592029 89 18262236741228990393",
                  "12644460 14 18196397882342804841",
                  "13004483 165 17324917058905940859",
                  "13009979 54 17915748582597659795",
                  "13083527 12 18337377267292539567",
                  "13140716 1 17695061493972197121",
                  "13294875 104 18199456843707794504",
                  "133893 2 18041010509163503420",
                  "14181834 199 18260268520920807038",
                  "14787075 74 17694786620397182727",
                  "14840074 17 17968921090468062592",
                  "14955137 171 18123491387470605106",
                  "15230672 131 15238927833518044647",
                  "15475509 35 17315670355537875361",
                  "16945 1 18262522610052488933",
                  "17980427 23 17915442910080963533",
                  "1813 80 18117555124571862330",
                  "20510252 161 17546452635663575131",
                  "20567600 347 18190457358019021451",
                  "20600515 1 17768530486713519012",
                  "21421861 104 18197240069552901033",
                  "21524375 3 18197787793361915741",
                  "22112679 90 17982466905136680841",
                  "22393880 68 18342744026756324797",
                  "23388829 49 18196371424864031178",
                  "23419403 2 17678438801894090332",
                  "23558518 356 16974752811916850069",
                  "23559900 14 17560252297214293661",
                  "25147074 1 18130790041183747137",
                  "2748010 2 16187202366947205081",
                  "2871803 45 18058169600029195429",
                  "3759504 43 17900828463312023596",
                  "394222 165 18339371845683383832",
                  "404807 78 17176574725980893075",
                  "6287921 2 18057040208092654786",
                  "7364860 26 18410014316627020486",
                  "7471813 234 18200574918326583847",
                  "81228 2 17184189440068720149",
                  "90316 7 17615968811811512762"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 42793, 10, -2 },
                  { 699, 10, -2 },
                  { 401, 10, -2 },
                  { 145, 10, -2 },
                  { 714, 10, -2 },
                  { 149, 10, -2 },
                  { 19, 10, -2 },
                  { 1, 10, 0 },
                  { -72, 10, -2 },
                  { -48, 10, -1 },
                  { 84, 10, -2 },
                  { -53, 10, -2 },
                  { 3, 10, -2 },
                  { -218, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 889, 10, 0 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2459, 10, -1 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              12,
              7,
              9,
              18,
              16,
              14,
              20,
              19,
              8,
              13,
              1,
              10,
              17,
              11,
              2,
              5,
              6,
              3,
              15,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.18",
          "10 0.1",
          "11 0.1",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.27",
          "17 0.27",
          "18 0.18",
          "19 -0.15",
          "2 -0.2",
          "20 -0.15",
          "21 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.81",
          "40 0.15",
          "5 0.37",
          "7 0.27",
          "8 0.1",
          "9 0.1"
        }
      },
      {
        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 { 44, 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 {
          "5",
          "1 3 cation",
          "1 4 cation",
          "6 2 3 8 9 10 11 rings",
          "6 8 10 12 14 18 20 rings",
          "6 9 11 13 15 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}