PC-Compounds ::= {
  {
    id {
      id cid 53301974
    },
    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
      },
      element {
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        30,
        31
      },
      aid2 {
        28,
        17,
        29,
        18,
        30,
        8,
        12,
        13,
        6,
        11,
        14,
        22,
        31,
        9,
        15,
        11,
        16,
        11,
        12,
        14,
        32,
        19,
        33,
        34,
        20,
        17,
        35,
        18,
        36,
        18,
        21,
        22,
        23,
        24,
        25,
        37,
        38,
        26,
        39,
        27,
        40,
        31,
        41,
        28,
        42,
        28,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -76535, 10, -4 },
              { 50626, 10, -4 },
              { 42275, 10, -4 },
              { 4435, 10, -4 },
              { -9675, 10, -4 },
              { -23976, 10, -4 },
              { 33424, 10, -4 },
              { 14318, 10, -4 },
              { 10415, 10, -4 },
              { -13485, 10, -4 },
              { -3824, 10, -4 },
              { -8971, 10, -4 },
              { 8758, 10, -4 },
              { -26114, 10, -4 },
              { 2806, 10, -3 },
              { 1968, 10, -3 },
              { 37381, 10, -4 },
              { 33207, 10, -4 },
              { 14584, 10, -4 },
              { -39306, 10, -4 },
              { 7077, 10, -4 },
              { 27592, 10, -4 },
              { -49564, 10, -4 },
              { -41624, 10, -4 },
              { 1273, 10, -3 },
              { -62141, 10, -4 },
              { -54201, 10, -4 },
              { -6446, 10, -3 },
              { 5804, 10, -3 },
              { 45454, 10, -4 },
              { 2582, 10, -3 },
              { -15541, 10, -4 },
              { 15668, 10, -4 },
              { 25, 10, -3 },
              { 31975, 10, -4 },
              { 16477, 10, -4 },
              { -3207, 10, -4 },
              { 33932, 10, -4 },
              { -47943, 10, -4 },
              { -34095, 10, -4 },
              { 706, 10, -3 },
              { -70128, 10, -4 },
              { -56049, 10, -4 },
              { 68403, 10, -4 },
              { 54004, 10, -4 },
              { 57882, 10, -4 },
              { 49745, 10, -4 },
              { 36533, 10, -4 },
              { 52852, 10, -4 },
              { 30688, 10, -4 }
            },
            y {
              { 9881, 10, -4 },
              { -862, 10, -3 },
              { -32233, 10, -4 },
              { 6686, 10, -4 },
              { -27495, 10, -4 },
              { -24821, 10, -4 },
              { 41367, 10, -4 },
              { -2925, 10, -4 },
              { -15125, 10, -4 },
              { -7232, 10, -4 },
              { -17327, 10, -4 },
              { 4006, 10, -4 },
              { 19213, 10, -4 },
              { -13234, 10, -4 },
              { -1068, 10, -4 },
              { -24915, 10, -4 },
              { -1085, 10, -3 },
              { -22717, 10, -4 },
              { 28424, 10, -4 },
              { -7193, 10, -4 },
              { 3255, 10, -3 },
              { 33074, 10, -4 },
              { -9921, 10, -4 },
              { 1303, 10, -4 },
              { 4108, 10, -3 },
              { -4156, 10, -4 },
              { 707, 10, -3 },
              { 434, 10, -3 },
              { -2185, 10, -4 },
              { -42141, 10, -4 },
              { 45164, 10, -4 },
              { 12121, 10, -4 },
              { 17423, 10, -4 },
              { 24402, 10, -4 },
              { 7695, 10, -4 },
              { -34185, 10, -4 },
              { 29323, 10, -4 },
              { 30418, 10, -4 },
              { -16475, 10, -4 },
              { 3259, 10, -4 },
              { 44445, 10, -4 },
              { -6267, 10, -4 },
              { 13595, 10, -4 },
              { -1172, 10, -4 },
              { 78, 10, -2 },
              { -8171, 10, -4 },
              { -37507, 10, -4 },
              { -47899, 10, -4 },
              { -48941, 10, -4 },
              { 51821, 10, -4 }
            },
            z {
              { 4018, 10, -4 },
              { 6461, 10, -4 },
              { -545, 10, -3 },
              { 9032, 10, -4 },
              { -8751, 10, -4 },
              { -8852, 10, -4 },
              { -3063, 10, -4 },
              { 553, 10, -3 },
              { -574, 10, -4 },
              { 1057, 10, -4 },
              { -3038, 10, -4 },
              { 6568, 10, -4 },
              { 15169, 10, -4 },
              { -3059, 10, -4 },
              { 7764, 10, -4 },
              { -4257, 10, -4 },
              { 4103, 10, -4 },
              { -1882, 10, -4 },
              { 481, 10, -3 },
              { -1205, 10, -4 },
              { -6143, 10, -4 },
              { 588, 10, -3 },
              { -10255, 10, -4 },
              { 9612, 10, -4 },
              { -15558, 10, -4 },
              { -8486, 10, -4 },
              { 1138, 10, -3 },
              { 2331, 10, -4 },
              { -3878, 10, -4 },
              { 431, 10, -3 },
              { -13577, 10, -4 },
              { 9413, 10, -4 },
              { 23504, 10, -4 },
              { 19805, 10, -4 },
              { 12762, 10, -4 },
              { -8934, 10, -4 },
              { -7461, 10, -4 },
              { 14279, 10, -4 },
              { -18772, 10, -4 },
              { 17166, 10, -4 },
              { -24162, 10, -4 },
              { -15536, 10, -4 },
              { 19863, 10, -4 },
              { -543, 10, -4 },
              { -5842, 10, -4 },
              { -1304, 10, -3 },
              { 1325, 10, -3 },
              { 6971, 10, -4 },
              { 1, 10, -4 },
              { -20628, 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 "032D52D600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1384563, 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 { 57166, 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 {
                  "10074138 170 15810833382277308299",
                  "10411042 1 18194964037534088530",
                  "10483366 6 18263939877058362228",
                  "10675989 125 18338802350659544496",
                  "10688039 33 18191868929354712902",
                  "10721379 63 18340499944830045476",
                  "10763959 59 18335412436236032885",
                  "10937287 8 17761495089765171636",
                  "11578080 2 16444493353750539528",
                  "12166972 35 18342738482069187187",
                  "12422481 6 18046875394840076880",
                  "12788726 201 17827636950816695434",
                  "13004483 165 18267579109763340090",
                  "13590594 115 18264775363602121729",
                  "14020679 6 18041283252593521619",
                  "14117953 113 18413673505031951310",
                  "14790565 3 17834677475914237504",
                  "15064981 194 18200880673581541663",
                  "15081414 286 18411418375954252358",
                  "15163728 17 17828213421047375269",
                  "15439362 3 18337111288300013112",
                  "15475509 8 18201173056825657486",
                  "15664445 248 18341628022796666390",
                  "16628084 112 17979074886392042134",
                  "1813 80 18336260150636054618",
                  "18785283 64 18262802998249038161",
                  "20612939 158 18339640139743150905",
                  "20642791 178 18193553604823114048",
                  "20642791 239 18265075655030853798",
                  "20739085 24 18271530784101282490",
                  "21033648 29 17023168449969192837",
                  "21298829 104 18268146651184851080",
                  "21641784 216 18120392977321138270",
                  "23366157 5 18264199373853786906",
                  "23558518 356 17975403930229868691",
                  "23559900 14 18272641368851021579",
                  "24771293 8 18201141248651148416",
                  "24771750 20 17972613344291037644",
                  "249057 25 17917996071366369233",
                  "3103668 31 17831019022708273077",
                  "3178227 256 18339654360760027451",
                  "335352 9 18272649051893321190",
                  "350125 39 18413388718361616137",
                  "4409770 3 17543343856894063964",
                  "46194498 28 18260822726748185565",
                  "474 4 18189890010499123833",
                  "5081480 168 18408601465744854109",
                  "513532 50 17560526212975353124",
                  "57724786 102 18335420205863623401",
                  "70251023 43 18121501254956871698",
                  "9981440 41 17689428708318537064"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59903, 10, -2 },
                  { 134, 10, -1 },
                  { 552, 10, -2 },
                  { 116, 10, -2 },
                  { 2108, 10, -2 },
                  { 447, 10, -2 },
                  { 3, 10, -2 },
                  { -323, 10, -2 },
                  { -29, 10, -2 },
                  { -982, 10, -2 },
                  { 196, 10, -2 },
                  { 21, 10, -2 },
                  { 65, 10, -2 },
                  { -141, 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 { 1336016, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3217, 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 {
              1,
              25,
              22,
              15,
              2,
              26,
              9,
              20,
              17,
              29,
              18,
              19,
              10,
              30,
              5,
              16,
              6,
              21,
              12,
              14,
              27,
              24,
              11,
              23,
              28,
              13,
              7,
              3,
              8,
              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 {
          "42",
          "1 -0.19",
          "10 0.03",
          "11 0.35",
          "12 -0.05",
          "13 0.51",
          "14 0.35",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 0.08",
          "19 -0.14",
          "2 -0.36",
          "20 0.09",
          "21 -0.15",
          "22 0.16",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.19",
          "29 0.28",
          "3 -0.36",
          "30 0.28",
          "31 0.16",
          "32 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.45",
          "50 0.15",
          "6 -0.45",
          "7 -0.62",
          "8 0.1",
          "9 0.09"
        }
      },
      {
        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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 5 6 10 11 14 rings",
          "6 20 23 24 26 27 28 rings",
          "6 4 8 9 10 11 12 rings",
          "6 7 19 21 22 25 31 rings",
          "6 8 9 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}