PC-Compounds ::= {
  {
    id {
      id cid 69536141
    },
    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
      },
      element {
        cl,
        f,
        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,
        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,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28
      },
      aid2 {
        26,
        24,
        9,
        14,
        16,
        23,
        12,
        13,
        38,
        18,
        21,
        20,
        21,
        20,
        41,
        42,
        10,
        12,
        29,
        11,
        30,
        31,
        13,
        32,
        33,
        34,
        35,
        36,
        37,
        15,
        16,
        17,
        39,
        19,
        18,
        20,
        19,
        40,
        22,
        24,
        25,
        43,
        44,
        45,
        26,
        27,
        46,
        28,
        28,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 3,
        top 12,
        bottom 10,
        below 29,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -69724, 10, -4 },
              { -40698, 10, -4 },
              { 37986, 10, -4 },
              { 27692, 10, -4 },
              { 64027, 10, -4 },
              { -16377, 10, -4 },
              { -20327, 10, -4 },
              { -2473, 10, -4 },
              { 44547, 10, -4 },
              { 49228, 10, -4 },
              { 57832, 10, -4 },
              { 56345, 10, -4 },
              { 69142, 10, -4 },
              { 24543, 10, -4 },
              { 15905, 10, -4 },
              { 19423, 10, -4 },
              { 2101, 10, -4 },
              { -3191, 10, -4 },
              { 5683, 10, -4 },
              { -7071, 10, -4 },
              { -24228, 10, -4 },
              { -38335, 10, -4 },
              { 21631, 10, -4 },
              { -46237, 10, -4 },
              { -44097, 10, -4 },
              { -59902, 10, -4 },
              { -57761, 10, -4 },
              { -65665, 10, -4 },
              { 37808, 10, -4 },
              { 4064, 10, -3 },
              { 54935, 10, -4 },
              { 62006, 10, -4 },
              { 51573, 10, -4 },
              { 62822, 10, -4 },
              { 52568, 10, -4 },
              { 7628, 10, -3 },
              { 7463, 10, -3 },
              { 7185, 10, -3 },
              { 2005, 10, -3 },
              { 1206, 10, -4 },
              { 516, 10, -3 },
              { -9594, 10, -4 },
              { 29666, 10, -4 },
              { 16887, 10, -4 },
              { 14775, 10, -4 },
              { -3824, 10, -3 },
              { -62255, 10, -4 },
              { -763, 10, -2 }
            },
            y {
              { 20351, 10, -4 },
              { 20993, 10, -4 },
              { -449, 10, -3 },
              { -28847, 10, -4 },
              { 20738, 10, -4 },
              { -10803, 10, -4 },
              { 12057, 10, -4 },
              { 25968, 10, -4 },
              { 5485, 10, -4 },
              { -818, 10, -4 },
              { 8976, 10, -4 },
              { 11207, 10, -4 },
              { 14565, 10, -4 },
              { -6071, 10, -4 },
              { 4606, 10, -4 },
              { -18247, 10, -4 },
              { 3046, 10, -4 },
              { -92, 10, -2 },
              { -19719, 10, -4 },
              { 13317, 10, -4 },
              { -9, 10, -3 },
              { -1886, 10, -4 },
              { -40968, 10, -4 },
              { 8893, 10, -4 },
              { -14455, 10, -4 },
              { 7102, 10, -4 },
              { -16244, 10, -4 },
              { -5466, 10, -4 },
              { 13823, 10, -4 },
              { -3968, 10, -4 },
              { -996, 10, -3 },
              { 3972, 10, -4 },
              { 17213, 10, -4 },
              { 3116, 10, -4 },
              { 16233, 10, -4 },
              { 662, 10, -3 },
              { 2211, 10, -3 },
              { 24234, 10, -4 },
              { 14, 10, -1 },
              { -29021, 10, -4 },
              { 26272, 10, -4 },
              { 33109, 10, -4 },
              { -483, 10, -2 },
              { -39759, 10, -4 },
              { -45051, 10, -4 },
              { -23036, 10, -4 },
              { -26024, 10, -4 },
              { -7013, 10, -4 }
            },
            z {
              { -10865, 10, -4 },
              { -5552, 10, -4 },
              { 8631, 10, -4 },
              { -4, 10, -3 },
              { 763, 10, -4 },
              { 128, 10, -4 },
              { 6649, 10, -4 },
              { 13072, 10, -4 },
              { 885, 10, -4 },
              { -12204, 10, -4 },
              { -20098, 10, -4 },
              { 8756, 10, -4 },
              { -11481, 10, -4 },
              { 6526, 10, -4 },
              { 875, 10, -3 },
              { 2179, 10, -4 },
              { 6603, 10, -4 },
              { 2213, 10, -4 },
              { 67, 10, -4 },
              { 8637, 10, -4 },
              { 2459, 10, -4 },
              { 219, 10, -4 },
              { -4486, 10, -4 },
              { -3774, 10, -4 },
              { 206, 10, -3 },
              { -5926, 10, -4 },
              { -9, 10, -3 },
              { -4082, 10, -4 },
              { -1508, 10, -4 },
              { -18248, 10, -4 },
              { -10104, 10, -4 },
              { -28908, 10, -4 },
              { -23758, 10, -4 },
              { 12376, 10, -4 },
              { 17738, 10, -4 },
              { -8984, 10, -4 },
              { -17222, 10, -4 },
              { 629, 10, -3 },
              { 12293, 10, -4 },
              { -3319, 10, -4 },
              { 19712, 10, -4 },
              { 14087, 10, -4 },
              { -5749, 10, -4 },
              { -14285, 10, -4 },
              { 3018, 10, -4 },
              { 5268, 10, -4 },
              { 1367, 10, -4 },
              { -5715, 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 "0425098D00000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 934083, 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 { 55998, 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 {
                  "10190206 1 18201454566515949920",
                  "10299344 5 13326861049789496788",
                  "10554248 39 18117256100406409295",
                  "10591671 39 18336271231361579590",
                  "10670039 82 18340217306455371652",
                  "10673678 19 18261118516661028892",
                  "10692045 39 12396297062832692692",
                  "10835480 77 18336819811040373709",
                  "10906281 52 18187376419042607833",
                  "11135609 187 18409730694588908456",
                  "11719270 70 18341322323967574810",
                  "12236239 1 18040711481066767946",
                  "13540713 5 17914064088060756370",
                  "13668630 136 16559023922728906029",
                  "13782708 43 11671776074885992069",
                  "14420673 8 10375878480270566389",
                  "14528608 73 18410857668168717308",
                  "14767858 380 18412544344427318228",
                  "14790565 3 18196649824638915752",
                  "14840074 17 17060617798256777013",
                  "14931854 50 18272102595463694732",
                  "15183329 4 18114184159096590004",
                  "15348495 7 11097866210807083468",
                  "15475509 35 12895068475491083406",
                  "15537594 2 17917986187808247383",
                  "15961568 22 17894632543364279108",
                  "16994733 274 17458339745389043413",
                  "18608769 82 18262522623781676499",
                  "18681886 176 18338513170020336096",
                  "2026 5 16126994910829533908",
                  "20554085 129 18201705285606050210",
                  "21049683 271 18337392755393748937",
                  "21130935 74 8430316848482379269",
                  "21267235 1 18270962462314606323",
                  "21315764 268 9439105560538496947",
                  "21344244 181 17203061746112979374",
                  "21344244 246 17987249833471295342",
                  "21424621 283 16805602513324274801",
                  "21521721 280 18129947904806468344",
                  "21637258 2 14476964458759672596",
                  "21641784 216 18337681823176495356",
                  "22122407 14 16371305414736586612",
                  "221357 26 17561089111911185616",
                  "22149856 69 18271814484509064307",
                  "23559900 14 18054497011505331619",
                  "23569914 152 16479946771012377957",
                  "24771750 20 17972611158100592421",
                  "2838139 119 16732982063189028732",
                  "3004659 81 18262795142875810042",
                  "3103668 31 17979917434010113262",
                  "3117164 225 8862648089030561252",
                  "3472631 163 18189906486468633172",
                  "34797466 226 17845939623299043648",
                  "4073 2 18186803569970771867",
                  "4149490 64 17458064829006398499",
                  "4340502 62 16805319989810938386",
                  "5104073 3 18199743649092471547",
                  "5207 217 18336548304228914064",
                  "53794403 172 18122063375992374656",
                  "5486654 2 18340770428863931450",
                  "59755656 215 18341893004223188439",
                  "67856867 119 18263641775883303802",
                  "8863177 126 11527365152188750965"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53916, 10, -2 },
                  { 1833, 10, -2 },
                  { 296, 10, -2 },
                  { 116, 10, -2 },
                  { 3, 10, 0 },
                  { 225, 10, -2 },
                  { -28, 10, -2 },
                  { -934, 10, -2 },
                  { -739, 10, -2 },
                  { -115, 10, -2 },
                  { -25, 10, -2 },
                  { -128, 10, -2 },
                  { -51, 10, -2 },
                  { 35, 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 { 1175678, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2942, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              56,
              48,
              54,
              3,
              53,
              55,
              49,
              46,
              38,
              11,
              24,
              16,
              36,
              12,
              6,
              21,
              44,
              26,
              43,
              27,
              1,
              32,
              50,
              41,
              15,
              45,
              30,
              33,
              51,
              39,
              2,
              42,
              22,
              40,
              52,
              31,
              35,
              25,
              14,
              47,
              4,
              23,
              37,
              29,
              34,
              9,
              18,
              17,
              13,
              7,
              28,
              19,
              8,
              20,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.18",
          "12 0.27",
          "13 0.27",
          "14 0.08",
          "15 -0.15",
          "16 0.08",
          "18 0.31",
          "19 -0.15",
          "2 -0.19",
          "20 0.41",
          "21 0.62",
          "23 0.28",
          "24 0.19",
          "25 -0.15",
          "26 0.18",
          "27 -0.15",
          "28 -0.15",
          "3 -0.36",
          "38 0.36",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.4",
          "42 0.4",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.9",
          "6 -0.62",
          "7 -0.62",
          "8 -0.9",
          "9 0.28"
        }
      },
      {
        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 { 52, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 8 donor",
          "3 6 7 21 cation",
          "3 7 8 20 cation",
          "6 14 15 16 17 18 19 rings",
          "6 22 24 25 26 27 28 rings",
          "6 5 9 10 11 12 13 rings",
          "6 6 7 17 18 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}