PC-Compounds ::= {
  {
    id {
      id cid 60406119
    },
    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
      },
      element {
        f,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24
      },
      aid2 {
        21,
        16,
        9,
        13,
        29,
        10,
        12,
        31,
        8,
        16,
        32,
        9,
        14,
        8,
        9,
        25,
        26,
        27,
        28,
        15,
        16,
        12,
        15,
        17,
        18,
        14,
        19,
        20,
        30,
        21,
        33,
        22,
        34,
        23,
        35,
        24,
        36,
        22,
        37,
        24,
        38,
        39
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 55386, 10, -4 },
              { 8589, 10, -4 },
              { -27424, 10, -4 },
              { 29832, 10, -4 },
              { -4131, 10, -4 },
              { -40499, 10, -4 },
              { -25865, 10, -4 },
              { -15619, 10, -4 },
              { -31499, 10, -4 },
              { 18003, 10, -4 },
              { 30791, 10, -4 },
              { 37835, 10, -4 },
              { -34248, 10, -4 },
              { -42343, 10, -4 },
              { 18297, 10, -4 },
              { 7566, 10, -4 },
              { 36802, 10, -4 },
              { 50641, 10, -4 },
              { -34042, 10, -4 },
              { -50799, 10, -4 },
              { 49605, 10, -4 },
              { 564, 10, -2 },
              { -42519, 10, -4 },
              { -50758, 10, -4 },
              { -21345, 10, -4 },
              { -34173, 10, -4 },
              { -12229, 10, -4 },
              { -20073, 10, -4 },
              { -20582, 10, -4 },
              { 10515, 10, -4 },
              { 32357, 10, -4 },
              { -4783, 10, -4 },
              { 31621, 10, -4 },
              { 5594, 10, -3 },
              { -27638, 10, -4 },
              { -57237, 10, -4 },
              { 66337, 10, -4 },
              { -42693, 10, -4 },
              { -5724, 10, -3 }
            },
            y {
              { -3148, 10, -3 },
              { 34061, 10, -4 },
              { 2765, 10, -4 },
              { 15115, 10, -4 },
              { 20607, 10, -4 },
              { 8081, 10, -4 },
              { 26492, 10, -4 },
              { 29344, 10, -4 },
              { 12512, 10, -4 },
              { 13635, 10, -4 },
              { -4665, 10, -4 },
              { 409, 10, -3 },
              { -8718, 10, -4 },
              { -5143, 10, -4 },
              { 149, 10, -3 },
              { 23393, 10, -4 },
              { -16881, 10, -4 },
              { 1227, 10, -4 },
              { -21535, 10, -4 },
              { -148, 10, -2 },
              { -19881, 10, -4 },
              { -10951, 10, -4 },
              { -31022, 10, -4 },
              { -27736, 10, -4 },
              { 28139, 10, -4 },
              { 33589, 10, -4 },
              { 39732, 10, -4 },
              { 27929, 10, -4 },
              { 3801, 10, -4 },
              { -2751, 10, -4 },
              { 23128, 10, -4 },
              { 11887, 10, -4 },
              { -23934, 10, -4 },
              { 8173, 10, -4 },
              { -24062, 10, -4 },
              { -12346, 10, -4 },
              { -13484, 10, -4 },
              { -41145, 10, -4 },
              { -35326, 10, -4 }
            },
            z {
              { 6456, 10, -4 },
              { -5964, 10, -4 },
              { -10191, 10, -4 },
              { -6064, 10, -4 },
              { 7995, 10, -4 },
              { 6979, 10, -4 },
              { -2218, 10, -4 },
              { 8736, 10, -4 },
              { -1512, 10, -4 },
              { 669, 10, -4 },
              { 4209, 10, -4 },
              { -4082, 10, -4 },
              { -7095, 10, -4 },
              { 3652, 10, -4 },
              { 7127, 10, -4 },
              { 604, 10, -4 },
              { 7838, 10, -4 },
              { -8943, 10, -4 },
              { -12604, 10, -4 },
              { 9367, 10, -4 },
              { 3047, 10, -4 },
              { -5214, 10, -4 },
              { -6792, 10, -4 },
              { 3999, 10, -4 },
              { -12079, 10, -4 },
              { -1303, 10, -4 },
              { 8, 10, -1 },
              { 18645, 10, -4 },
              { -17568, 10, -4 },
              { 13327, 10, -4 },
              { -11685, 10, -4 },
              { 1314, 10, -3 },
              { 14271, 10, -4 },
              { -15375, 10, -4 },
              { -20979, 10, -4 },
              { 17753, 10, -4 },
              { -8819, 10, -4 },
              { -10756, 10, -4 },
              { 8304, 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 "0399B96700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 345587, 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 { 50946, 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 {
                  "10622 236 18188198793938294042",
                  "10928967 22 18270965768458678015",
                  "11315621 246 18193851340677792308",
                  "117089 54 18192162705229393515",
                  "11796584 16 18268995272249863412",
                  "12107183 9 18271542961399028169",
                  "12174731 88 17829881041122016218",
                  "12422481 6 17275107185124109318",
                  "12633257 1 15554443037198159593",
                  "12760667 363 18343298172258494765",
                  "13103583 49 17988378030472646361",
                  "13533116 47 17909548708008440487",
                  "13726171 33 17843432728034990024",
                  "13911852 28 18267583705810817855",
                  "14251764 30 18190750919661977003",
                  "14279260 333 18116428151372323114",
                  "14480069 147 18041006137045422515",
                  "14576447 43 18335424582213589572",
                  "14767858 380 18116167717524129124",
                  "14866123 147 18341615881119370529",
                  "15352361 1 18411418440420647803",
                  "15537594 2 18336559269111576689",
                  "15728490 83 18336552629388381123",
                  "16110190 28 18201442505719852657",
                  "17492 89 18410290345521772825",
                  "17780758 139 17846502513054111297",
                  "17909252 39 18341052999405397762",
                  "19319366 153 17691127458026339845",
                  "20291156 8 18411979204362783689",
                  "20775438 99 17476617142158283835",
                  "20775530 9 18337945800782612543",
                  "21054139 6 18260270738004717674",
                  "221357 26 18334011735193697659",
                  "22393880 68 17822562828923275236",
                  "22950370 63 18409733954241940404",
                  "23379529 103 18341901817528040366",
                  "235170 7 16153417359558977183",
                  "23559900 14 18338786897245621465",
                  "316301 35 18413101762921772272",
                  "3246872 21 18410851075146888074",
                  "329604 57 18335706044146986926",
                  "3737641 26 18194684997761285789",
                  "439807 62 18260270763289582171",
                  "44062 13 18335698313253482957",
                  "44880168 125 17346607356594396214",
                  "46194498 28 16951129615346367005",
                  "463206 1 18266181806361792291",
                  "484985 159 18340770347855606393",
                  "5104073 3 18131070428690090576",
                  "5486654 36 18340495538509974833",
                  "56633871 153 18200879586528067471",
                  "6371380 46 18058444297542959833",
                  "6431902 208 18409444795563904082",
                  "7970288 3 18411136982598147195",
                  "88748 71 18336829792327799363"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46084, 10, -2 },
                  { 1408, 10, -2 },
                  { 408, 10, -2 },
                  { 102, 10, -2 },
                  { 537, 10, -2 },
                  { 55, 10, -2 },
                  { -5, 10, -2 },
                  { -1335, 10, -2 },
                  { -2, 10, -2 },
                  { -175, 10, -2 },
                  { 15, 10, -2 },
                  { -28, 10, -2 },
                  { -18, 10, -2 },
                  { -12, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1025999, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2482, 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,
              19,
              8,
              12,
              18,
              9,
              16,
              17,
              20,
              14,
              13,
              15,
              22,
              6,
              3,
              7,
              5,
              25,
              4,
              10,
              2,
              24,
              11,
              21,
              23
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.19",
          "10 -0.24",
          "12 -0.15",
          "13 -0.15",
          "14 0.23",
          "15 -0.15",
          "16 0.71",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.19",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "29 0.27",
          "3 0.03",
          "30 0.15",
          "31 0.27",
          "32 0.37",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 0.03",
          "5 -0.73",
          "6 -0.57",
          "7 0.18",
          "8 0.3",
          "9 0.01"
        }
      },
      {
        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 donor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "3 3 6 9 cation",
          "5 3 6 9 13 14 rings",
          "5 4 10 11 12 15 rings",
          "6 11 12 17 18 21 22 rings",
          "6 13 14 19 20 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 18
    }
  }
}