PC-Compounds ::= {
  {
    id {
      id cid 2136888
    },
    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
      },
      element {
        f,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        24,
        18,
        32,
        19,
        33,
        7,
        11,
        12,
        6,
        10,
        13,
        8,
        14,
        10,
        15,
        10,
        11,
        13,
        34,
        17,
        35,
        36,
        16,
        18,
        37,
        19,
        38,
        20,
        21,
        24,
        25,
        19,
        22,
        39,
        26,
        40,
        23,
        27,
        26,
        30,
        28,
        29,
        41,
        42,
        43,
        44,
        45,
        31,
        46,
        31,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          56,
          57
        },
        conformers {
          {
            x {
              { 3192, 10, -3 },
              { 53175, 10, -4 },
              { 45916, 10, -4 },
              { 6235, 10, -4 },
              { -633, 10, -3 },
              { -2076, 10, -3 },
              { 16575, 10, -4 },
              { 13236, 10, -4 },
              { -11022, 10, -4 },
              { -914, 10, -4 },
              { -7046, 10, -4 },
              { 9963, 10, -4 },
              { -23385, 10, -4 },
              { 30241, 10, -4 },
              { 22963, 10, -4 },
              { -36836, 10, -4 },
              { 1189, 10, -3 },
              { 40023, 10, -4 },
              { 36399, 10, -4 },
              { -39014, 10, -4 },
              { -47724, 10, -4 },
              { -51844, 10, -4 },
              { -62613, 10, -4 },
              { 2293, 10, -3 },
              { 258, 10, -3 },
              { -60553, 10, -4 },
              { -53808, 10, -4 },
              { 24689, 10, -4 },
              { 434, 10, -3 },
              { -76439, 10, -4 },
              { 15394, 10, -4 },
              { 59825, 10, -4 },
              { 49995, 10, -4 },
              { -14066, 10, -4 },
              { 1819, 10, -4 },
              { 1848, 10, -3 },
              { 33747, 10, -4 },
              { 20187, 10, -4 },
              { -30889, 10, -4 },
              { -46331, 10, -4 },
              { -6312, 10, -4 },
              { -68829, 10, -4 },
              { -44364, 10, -4 },
              { -57966, 10, -4 },
              { -60501, 10, -4 },
              { 33296, 10, -4 },
              { -293, 10, -3 },
              { -79638, 10, -4 },
              { -76911, 10, -4 },
              { -83719, 10, -4 },
              { 16758, 10, -4 },
              { 59728, 10, -4 },
              { 5512, 10, -3 },
              { 70213, 10, -4 },
              { 57659, 10, -4 },
              { 54269, 10, -4 },
              { 4153, 10, -3 }
            },
            y {
              { -35185, 10, -4 },
              { 7821, 10, -4 },
              { 32112, 10, -4 },
              { -4655, 10, -4 },
              { 30868, 10, -4 },
              { 29024, 10, -4 },
              { 4373, 10, -4 },
              { 16881, 10, -4 },
              { 1021, 10, -3 },
              { 2, 10, 0 },
              { -1215, 10, -4 },
              { -17393, 10, -4 },
              { 17072, 10, -4 },
              { 1649, 10, -4 },
              { 26157, 10, -4 },
              { 11573, 10, -4 },
              { -27923, 10, -4 },
              { 10904, 10, -4 },
              { 23103, 10, -4 },
              { -2247, 10, -4 },
              { 20057, 10, -4 },
              { -7486, 10, -4 },
              { 1048, 10, -4 },
              { -3633, 10, -3 },
              { -29104, 10, -4 },
              { 14819, 10, -4 },
              { -22263, 10, -4 },
              { -46085, 10, -4 },
              { -38859, 10, -4 },
              { -4328, 10, -4 },
              { -47348, 10, -4 },
              { 1111, 10, -4 },
              { 41639, 10, -4 },
              { -8627, 10, -4 },
              { -20873, 10, -4 },
              { -16503, 10, -4 },
              { -7696, 10, -4 },
              { 35683, 10, -4 },
              { -9036, 10, -4 },
              { 30816, 10, -4 },
              { -22969, 10, -4 },
              { 21606, 10, -4 },
              { -27526, 10, -4 },
              { -26191, 10, -4 },
              { -2475, 10, -3 },
              { -52695, 10, -4 },
              { -39892, 10, -4 },
              { -9723, 10, -4 },
              { -1103, 10, -3 },
              { 3677, 10, -4 },
              { -54952, 10, -4 },
              { 7242, 10, -4 },
              { -8577, 10, -4 },
              { -585, 10, -4 },
              { 48051, 10, -4 },
              { 36603, 10, -4 },
              { 47882, 10, -4 }
            },
            z {
              { 14648, 10, -4 },
              { 4728, 10, -4 },
              { -6518, 10, -4 },
              { 8648, 10, -4 },
              { -7596, 10, -4 },
              { -7372, 10, -4 },
              { 4922, 10, -4 },
              { -884, 10, -4 },
              { 922, 10, -4 },
              { -282, 10, -3 },
              { 6463, 10, -4 },
              { 14739, 10, -4 },
              { -2612, 10, -4 },
              { 6682, 10, -4 },
              { -4707, 10, -4 },
              { -951, 10, -4 },
              { 418, 10, -3 },
              { 2859, 10, -4 },
              { -2808, 10, -4 },
              { -1758, 10, -4 },
              { 147, 10, -3 },
              { -173, 10, -4 },
              { 2235, 10, -4 },
              { 4773, 10, -4 },
              { -6059, 10, -4 },
              { 3056, 10, -4 },
              { -1091, 10, -4 },
              { -5042, 10, -4 },
              { -15874, 10, -4 },
              { 3972, 10, -4 },
              { -15366, 10, -4 },
              { -5949, 10, -4 },
              { 3282, 10, -4 },
              { 10064, 10, -4 },
              { 21261, 10, -4 },
              { 21569, 10, -4 },
              { 10942, 10, -4 },
              { -9139, 10, -4 },
              { -4142, 10, -4 },
              { 2192, 10, -4 },
              { -675, 10, -3 },
              { 4938, 10, -4 },
              { -2867, 10, -4 },
              { 8244, 10, -4 },
              { -939, 10, -3 },
              { -4643, 10, -4 },
              { -23878, 10, -4 },
              { -5002, 10, -4 },
              { 12615, 10, -4 },
              { 5688, 10, -4 },
              { -22999, 10, -4 },
              { -15016, 10, -4 },
              { -7912, 10, -4 },
              { -2989, 10, -4 },
              { -1156, 10, -4 },
              { 1201, 10, -3 },
              { 6313, 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 "00209B3800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1467566, 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 { 5209, 10, -2 }
              },
              {
                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 18192712246690256305",
                  "10190206 1 18053088803387865990",
                  "10906281 52 18041859375528052785",
                  "11014199 57 17764872394554047040",
                  "11135926 11 18410566302140858741",
                  "11136131 41 18262224612637570442",
                  "11181472 205 18269557149158513945",
                  "11421498 54 17917436388970866321",
                  "11445158 3 17678457695925172621",
                  "11488393 25 18339375049671451746",
                  "11513181 2 18273495667995909255",
                  "11719270 70 18411414029515745097",
                  "11963148 33 18333725849581532139",
                  "12788726 201 17689702478714969802",
                  "1361 2 18336548316955833088",
                  "13692114 37 18268700782947512579",
                  "14028597 1 17632027372551225961",
                  "14040221 310 17123389158159215068",
                  "14790565 3 18267021837265976053",
                  "14863182 85 18408327678606271038",
                  "15274700 242 18120350289561983576",
                  "15927050 60 18268710683385290942",
                  "16728300 4 17679555893640589194",
                  "17909252 39 18197221343158022834",
                  "18681886 176 18337667628652278648",
                  "1979834 28 18270950254994321195",
                  "20028762 73 18412262861087545628",
                  "21197605 99 18335144249603442507",
                  "21344244 181 18201174229668065334",
                  "21344244 246 18269847411189770342",
                  "21521721 280 18268717275827911065",
                  "23559900 14 18121490259629051057",
                  "25019877 29 18337955709230480476",
                  "3411729 13 18409449176504334131",
                  "38695281 34 18340769329178308279",
                  "4017518 198 18270130123295787030",
                  "4280585 95 17688866437033920530",
                  "4461854 278 18051992590991987275",
                  "46194498 28 18194681471482534895",
                  "5265222 85 18194412314340258252",
                  "59755656 215 18261115153395323235",
                  "6669772 16 18342746247385824558",
                  "6700243 42 16620414857918935870",
                  "9658208 31 18055631974284272856"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64517, 10, -2 },
                  { 1398, 10, -2 },
                  { 621, 10, -2 },
                  { 104, 10, -2 },
                  { 1862, 10, -2 },
                  { 598, 10, -2 },
                  { -1, 10, -2 },
                  { -631, 10, -2 },
                  { 99, 10, -2 },
                  { -809, 10, -2 },
                  { -182, 10, -2 },
                  { -56, 10, -2 },
                  { 81, 10, -2 },
                  { -11, 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 { 143249, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3496, 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 "2012.02.08"
            },
            value ivec {
              1,
              33,
              52,
              36,
              58,
              20,
              13,
              59,
              38,
              49,
              26,
              46,
              21,
              15,
              56,
              51,
              10,
              3,
              32,
              42,
              47,
              30,
              57,
              4,
              24,
              25,
              11,
              50,
              48,
              12,
              45,
              44,
              31,
              23,
              55,
              28,
              53,
              5,
              35,
              40,
              54,
              27,
              14,
              7,
              17,
              8,
              6,
              34,
              43,
              29,
              39,
              41,
              22,
              37,
              9,
              2,
              18,
              19,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.19",
          "10 0.35",
          "11 -0.05",
          "12 0.51",
          "13 0.35",
          "14 -0.15",
          "15 -0.15",
          "16 0.09",
          "17 -0.14",
          "18 0.08",
          "19 0.08",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.14",
          "23 -0.14",
          "24 0.19",
          "25 -0.15",
          "26 -0.15",
          "27 0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.14",
          "31 -0.15",
          "32 0.28",
          "33 0.28",
          "34 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.45",
          "51 0.15",
          "6 -0.45",
          "7 0.1",
          "8 0.09",
          "9 0.03"
        }
      },
      {
        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 { 5, 10, 0 }
      },
      {
        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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 5 6 9 10 13 rings",
          "6 16 20 21 22 23 26 rings",
          "6 17 24 25 28 29 31 rings",
          "6 4 7 8 9 10 11 rings",
          "6 7 8 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}