PC-Compounds ::= {
  {
    id {
      id cid 70041148
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        32,
        34,
        34,
        34
      },
      aid2 {
        33,
        17,
        25,
        32,
        26,
        34,
        10,
        11,
        12,
        13,
        14,
        16,
        16,
        23,
        17,
        51,
        52,
        21,
        23,
        15,
        17,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        40,
        41,
        42,
        43,
        18,
        19,
        44,
        20,
        45,
        46,
        47,
        48,
        49,
        50,
        21,
        22,
        24,
        25,
        53,
        27,
        26,
        54,
        26,
        28,
        29,
        30,
        55,
        31,
        56,
        33,
        57,
        33,
        58,
        59,
        60,
        61,
        62,
        63,
        64
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 15,
        bottom 17,
        below 35,
        parity any,
        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,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 6544, 10, -3 },
              { -50632, 10, -4 },
              { -2776, 10, -4 },
              { 24668, 10, -4 },
              { -35431, 10, -4 },
              { -804, 10, -3 },
              { 14013, 10, -4 },
              { -65842, 10, -4 },
              { 32423, 10, -4 },
              { -49912, 10, -4 },
              { -29872, 10, -4 },
              { -28991, 10, -4 },
              { -14803, 10, -4 },
              { -13888, 10, -4 },
              { -57229, 10, -4 },
              { 5667, 10, -4 },
              { -55258, 10, -4 },
              { -72134, 10, -4 },
              { -5558, 10, -3 },
              { 9914, 10, -4 },
              { 23808, 10, -4 },
              { 1, 10, -1 },
              { 27059, 10, -4 },
              { 28441, 10, -4 },
              { 5904, 10, -4 },
              { 19641, 10, -4 },
              { 36345, 10, -4 },
              { 4885, 10, -3 },
              { 32838, 10, -4 },
              { 57845, 10, -4 },
              { 41833, 10, -4 },
              { -16703, 10, -4 },
              { 54336, 10, -4 },
              { 27066, 10, -4 },
              { -51904, 10, -4 },
              { -31887, 10, -4 },
              { -33943, 10, -4 },
              { -32718, 10, -4 },
              { -30844, 10, -4 },
              { -10919, 10, -4 },
              { -12798, 10, -4 },
              { -11781, 10, -4 },
              { -935, 10, -3 },
              { -53559, 10, -4 },
              { -73624, 10, -4 },
              { -76803, 10, -4 },
              { -77562, 10, -4 },
              { -6044, 10, -3 },
              { -45036, 10, -4 },
              { -6012, 10, -3 },
              { -69524, 10, -4 },
              { -7031, 10, -3 },
              { -9627, 10, -4 },
              { 39168, 10, -4 },
              { 51846, 10, -4 },
              { 23209, 10, -4 },
              { 67546, 10, -4 },
              { 38975, 10, -4 },
              { -22119, 10, -4 },
              { -19668, 10, -4 },
              { -19643, 10, -4 },
              { 30985, 10, -4 },
              { 17766, 10, -4 },
              { 34481, 10, -4 }
            },
            y {
              { 51868, 10, -4 },
              { 2964, 10, -3 },
              { -48521, 10, -4 },
              { -52848, 10, -4 },
              { 984, 10, -3 },
              { 1873, 10, -4 },
              { 9613, 10, -4 },
              { 13554, 10, -4 },
              { -5916, 10, -4 },
              { 8121, 10, -4 },
              { 498, 10, -4 },
              { 7759, 10, -4 },
              { 2589, 10, -4 },
              { 10083, 10, -4 },
              { 9044, 10, -4 },
              { -94, 10, -3 },
              { 18337, 10, -4 },
              { 5809, 10, -4 },
              { 22609, 10, -4 },
              { -14182, 10, -4 },
              { -16228, 10, -4 },
              { -2504, 10, -3 },
              { 6442, 10, -4 },
              { -29348, 10, -4 },
              { -38045, 10, -4 },
              { -40198, 10, -4 },
              { 17432, 10, -4 },
              { 15731, 10, -4 },
              { 29782, 10, -4 },
              { 26379, 10, -4 },
              { 40431, 10, -4 },
              { -45419, 10, -4 },
              { 3873, 10, -3 },
              { -59479, 10, -4 },
              { -1909, 10, -4 },
              { -9913, 10, -4 },
              { 21, 10, -2 },
              { 14577, 10, -4 },
              { -2455, 10, -4 },
              { -5078, 10, -4 },
              { 12357, 10, -4 },
              { 20675, 10, -4 },
              { 7522, 10, -4 },
              { 1273, 10, -4 },
              { -3676, 10, -4 },
              { 483, 10, -3 },
              { 1368, 10, -3 },
              { 2247, 10, -3 },
              { 25051, 10, -4 },
              { 30716, 10, -4 },
              { 4162, 10, -4 },
              { 19376, 10, -4 },
              { -22916, 10, -4 },
              { -31223, 10, -4 },
              { 6264, 10, -4 },
              { 31402, 10, -4 },
              { 24919, 10, -4 },
              { 49993, 10, -4 },
              { -54927, 10, -4 },
              { -39692, 10, -4 },
              { -40504, 10, -4 },
              { -69457, 10, -4 },
              { -60523, 10, -4 },
              { -54005, 10, -4 }
            },
            z {
              { 1753, 10, -4 },
              { -11488, 10, -4 },
              { -2871, 10, -4 },
              { -313, 10, -3 },
              { 973, 10, -4 },
              { -512, 10, -4 },
              { -165, 10, -4 },
              { -1756, 10, -3 },
              { -913, 10, -4 },
              { -129, 10, -4 },
              { 10841, 10, -4 },
              { -12053, 10, -4 },
              { 12501, 10, -4 },
              { -1116, 10, -3 },
              { 13481, 10, -4 },
              { -652, 10, -4 },
              { -10122, 10, -4 },
              { 11978, 10, -4 },
              { 20435, 10, -4 },
              { -1277, 10, -4 },
              { -1387, 10, -4 },
              { -1778, 10, -4 },
              { -328, 10, -4 },
              { -2007, 10, -4 },
              { -2393, 10, -4 },
              { -2507, 10, -4 },
              { 163, 10, -4 },
              { 6106, 10, -4 },
              { -5292, 10, -4 },
              { 6596, 10, -4 },
              { -4801, 10, -4 },
              { -2712, 10, -4 },
              { 1142, 10, -4 },
              { 9267, 10, -4 },
              { -4204, 10, -4 },
              { 7988, 10, -4 },
              { 20855, 10, -4 },
              { -19761, 10, -4 },
              { -15663, 10, -4 },
              { 1932, 10, -3 },
              { 17089, 10, -4 },
              { -9213, 10, -4 },
              { -20813, 10, -4 },
              { 20265, 10, -4 },
              { 6715, 10, -4 },
              { 21847, 10, -4 },
              { 6653, 10, -4 },
              { 30253, 10, -4 },
              { 22048, 10, -4 },
              { 14647, 10, -4 },
              { -16463, 10, -4 },
              { -24566, 10, -4 },
              { -1736, 10, -4 },
              { -2117, 10, -4 },
              { 10538, 10, -4 },
              { -10077, 10, -4 },
              { 11279, 10, -4 },
              { -9108, 10, -4 },
              { -3129, 10, -4 },
              { -11567, 10, -4 },
              { 6626, 10, -4 },
              { 7113, 10, -4 },
              { 14945, 10, -4 },
              { 15171, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042CBE3C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1330982, 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 { 61076, 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 18267303326156022398",
                  "10411042 1 17690274916056508150",
                  "11062273 19 17977668602761809510",
                  "11135609 127 18267007393998199173",
                  "11297750 10 17753331963363358333",
                  "11377469 6 17484520036263506315",
                  "11411753 3 17895760574624666365",
                  "11763715 3 17332550981012500854",
                  "12107183 9 18336250346107010960",
                  "12202916 173 17608097778201214339",
                  "12677640 9 17763745790283786421",
                  "12788726 201 17399245634471615084",
                  "13140716 1 18411136961713998554",
                  "13248334 5 18339365146072842290",
                  "13782708 43 17389115447288120795",
                  "13955234 65 18337677403839107954",
                  "14190465 44 17910939555715693928",
                  "14294032 229 18048042058202124716",
                  "14400156 413 18339073775708467633",
                  "14790565 3 18338515373433251044",
                  "14849402 71 18268156361841611146",
                  "14937079 2 18411700942801832064",
                  "15131766 46 18201723951445157201",
                  "15324884 4 18044124369038107650",
                  "15400415 2 18338796831130294232",
                  "15420108 30 18190730020398268548",
                  "15439362 3 18342182193995508092",
                  "15927050 60 18342178903233349662",
                  "16114785 44 18052541268167183818",
                  "16126227 98 18196094575837072160",
                  "17913733 40 18411145752931616745",
                  "18393751 57 18336266859243790513",
                  "19315958 150 18409740552429987545",
                  "19319366 153 18271802427908278653",
                  "19427546 62 18410012151889533303",
                  "1979834 28 18187093853287239557",
                  "20505436 4 17917435362441832501",
                  "21033648 29 18197209463806542352",
                  "21049683 271 18118419349749635190",
                  "21120745 212 16894565446378525260",
                  "21133410 32 14690313888725427956",
                  "22311459 1 18339362951544903606",
                  "23559900 14 18119808011212369659",
                  "23845131 108 18336827597209666850",
                  "23929065 36 17551779748737788688",
                  "24771293 8 17913198772779779970",
                  "249999 5 18411137987572625570",
                  "283562 15 17979630457290617510",
                  "3178227 256 18338522941635254994",
                  "32027 91 18046062654115555331",
                  "3627633 1 17185595162128823534",
                  "4058900 60 18341902899991836928",
                  "4403749 210 18120371214205345417",
                  "504843 32 18119807160708553270",
                  "5219985 13 18337956821811450292",
                  "5309563 4 17690276010851143087",
                  "563151 97 18266446775583752535",
                  "6057620 51 18201153352243982657",
                  "6058803 2 18058724703024223045",
                  "6695519 79 18196117605487877547",
                  "6697151 62 17758093931391890735",
                  "7399639 24 18260547805796642669",
                  "77188 2 17834110849848372078",
                  "9896288 288 17901951069649013106"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 65906, 10, -2 },
                  { 1558, 10, -2 },
                  { 828, 10, -2 },
                  { 121, 10, -2 },
                  { 1134, 10, -2 },
                  { 1257, 10, -2 },
                  { 14, 10, -2 },
                  { -2655, 10, -2 },
                  { 238, 10, -2 },
                  { -1164, 10, -2 },
                  { 3, 10, -2 },
                  { 219, 10, -2 },
                  { -73, 10, -2 },
                  { 5, 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 { 1410806, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3677, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              19,
              16,
              52,
              45,
              36,
              50,
              49,
              59,
              64,
              58,
              67,
              37,
              12,
              86,
              33,
              68,
              85,
              90,
              18,
              39,
              13,
              34,
              70,
              79,
              76,
              9,
              42,
              25,
              53,
              75,
              60,
              40,
              14,
              84,
              28,
              5,
              57,
              27,
              61,
              20,
              77,
              30,
              51,
              55,
              4,
              43,
              31,
              17,
              81,
              10,
              26,
              48,
              6,
              62,
              88,
              82,
              47,
              11,
              80,
              89,
              29,
              7,
              23,
              24,
              38,
              54,
              41,
              83,
              2,
              32,
              66,
              73,
              72,
              56,
              44,
              87,
              15,
              3,
              21,
              8,
              35,
              78,
              22,
              71,
              63,
              74,
              65,
              46,
              69
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.18",
          "10 0.33",
          "11 0.27",
          "12 0.27",
          "13 0.37",
          "14 0.37",
          "16 0.41",
          "17 0.57",
          "2 -0.57",
          "21 0.31",
          "22 -0.15",
          "23 0.62",
          "24 -0.15",
          "25 0.08",
          "26 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 0.28",
          "33 0.18",
          "34 0.28",
          "4 -0.36",
          "5 -0.81",
          "51 0.37",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.84",
          "7 -0.62",
          "8 -0.8",
          "9 -0.62"
        }
      },
      {
        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 { 82, 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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 8 donor",
          "3 15 18 19 hydrophobe",
          "3 6 7 16 cation",
          "3 7 9 23 cation",
          "6 20 21 22 24 25 26 rings",
          "6 27 28 29 30 31 33 rings",
          "6 5 6 11 12 13 14 rings",
          "6 7 9 16 20 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}