PC-Compounds ::= {
  {
    id {
      id cid 54712127
    },
    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
      },
      element {
        f,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        21,
        9,
        33,
        10,
        6,
        10,
        14,
        8,
        9,
        10,
        7,
        12,
        9,
        13,
        11,
        22,
        23,
        17,
        18,
        15,
        24,
        16,
        25,
        26,
        27,
        28,
        16,
        29,
        30,
        19,
        31,
        20,
        32,
        21,
        34,
        21,
        35
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 54999, 10, -4 },
              { -9069, 10, -4 },
              { 4375, 10, -4 },
              { -16054, 10, -4 },
              { -1614, 10, -4 },
              { -25896, 10, -4 },
              { -23496, 10, -4 },
              { 11579, 10, -4 },
              { -10685, 10, -4 },
              { -4129, 10, -4 },
              { 23151, 10, -4 },
              { -38046, 10, -4 },
              { -33507, 10, -4 },
              { -18661, 10, -4 },
              { -47754, 10, -4 },
              { -45513, 10, -4 },
              { 3339, 10, -3 },
              { 23673, 10, -4 },
              { 4415, 10, -3 },
              { 34434, 10, -4 },
              { 44672, 10, -4 },
              { 12811, 10, -4 },
              { 11902, 10, -4 },
              { -40321, 10, -4 },
              { -32076, 10, -4 },
              { -1032, 10, -3 },
              { -27569, 10, -4 },
              { -20016, 10, -4 },
              { -57074, 10, -4 },
              { -53067, 10, -4 },
              { 33128, 10, -4 },
              { 15868, 10, -4 },
              { -132, 10, -4 },
              { 52122, 10, -4 },
              { 34857, 10, -4 }
            },
            y {
              { 2069, 10, -4 },
              { 23842, 10, -4 },
              { -21769, 10, -4 },
              { -15937, 10, -4 },
              { 966, 10, -4 },
              { -5844, 10, -4 },
              { 7359, 10, -4 },
              { 3148, 10, -4 },
              { 10515, 10, -4 },
              { -13219, 10, -4 },
              { 2862, 10, -4 },
              { -8887, 10, -4 },
              { 17056, 10, -4 },
              { -29629, 10, -4 },
              { 905, 10, -4 },
              { 13861, 10, -4 },
              { -6452, 10, -4 },
              { 11907, 10, -4 },
              { -672, 10, -3 },
              { 11641, 10, -4 },
              { 2327, 10, -4 },
              { -4451, 10, -4 },
              { 12616, 10, -4 },
              { -18918, 10, -4 },
              { 27328, 10, -4 },
              { -36285, 10, -4 },
              { -33465, 10, -4 },
              { -29766, 10, -4 },
              { -1639, 10, -4 },
              { 21517, 10, -4 },
              { -13563, 10, -4 },
              { 19315, 10, -4 },
              { 25339, 10, -4 },
              { -13971, 10, -4 },
              { 18696, 10, -4 }
            },
            z {
              { -18539, 10, -4 },
              { 10961, 10, -4 },
              { 8807, 10, -4 },
              { -496, 10, -4 },
              { 10325, 10, -4 },
              { -2995, 10, -4 },
              { 1231, 10, -4 },
              { 17273, 10, -4 },
              { 7777, 10, -4 },
              { 6229, 10, -4 },
              { 7729, 10, -4 },
              { -9432, 10, -4 },
              { -763, 10, -4 },
              { -4919, 10, -4 },
              { -11497, 10, -4 },
              { -7102, 10, -4 },
              { 9462, 10, -4 },
              { -2878, 10, -4 },
              { 59, 10, -3 },
              { -11748, 10, -4 },
              { -10014, 10, -4 },
              { 25111, 10, -4 },
              { 22778, 10, -4 },
              { -12927, 10, -4 },
              { 2519, 10, -4 },
              { -2521, 10, -4 },
              { 153, 10, -4 },
              { -15779, 10, -4 },
              { -16455, 10, -4 },
              { -8606, 10, -4 },
              { 17675, 10, -4 },
              { -4354, 10, -4 },
              { 14401, 10, -4 },
              { 1934, 10, -4 },
              { -19993, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342D73F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 587986, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25394, 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 {
                  "10730089 88 17988931071540811751",
                  "11458722 379 18342170055752829899",
                  "11796584 16 14405177374969001397",
                  "12236239 1 18040424482756859538",
                  "12363563 72 16559038198646595408",
                  "12596602 18 11599999960008790886",
                  "12788726 201 18129667391649717904",
                  "12892183 10 9150904853630222492",
                  "12954195 1 17631739244754829065",
                  "13544653 18 14117799115527244688",
                  "13583140 156 16877666751301674009",
                  "14115302 16 18411974771702969552",
                  "14341114 176 9295296040936908380",
                  "14420673 8 9365144711862819844",
                  "14790565 3 18056765317422330041",
                  "15163728 17 17971472897504251205",
                  "15183329 4 18260834752999447390",
                  "15342168 16 16081095900015526686",
                  "15475509 35 12821860921408650165",
                  "16752209 62 18342731888708767035",
                  "17870717 6 17988933261958399565",
                  "1813 80 13614528488830459192",
                  "18186145 218 18272366494737845993",
                  "19784866 240 14836411336761094044",
                  "19862831 5 18411134740403159448",
                  "20645476 183 18187359943817384291",
                  "20645477 70 16559026129893676760",
                  "20871999 31 18411702127036510025",
                  "21033648 29 13695862606420827005",
                  "21069387 34 15626225748991848170",
                  "21637258 2 14836108971543367581",
                  "22079108 93 16081094783482408729",
                  "22182313 1 17984131840661265275",
                  "22393880 68 18338804524138882070",
                  "22849339 104 18341623666814313015",
                  "23227448 37 16226341407366500781",
                  "23366157 5 17829039919280047979",
                  "23379529 103 17199649008001791063",
                  "23402539 116 18271800194641335612",
                  "23402655 69 18040719177811841980",
                  "23493267 7 18040149617740306835",
                  "23557571 272 18057311989127192608",
                  "23559900 14 18201715198084815184",
                  "2637199 183 18114180826217214138",
                  "26918003 58 12967128302532378253",
                  "2748010 2 17619041260217752979",
                  "2838139 119 16877656864234477620",
                  "3004659 81 18337387129112983898",
                  "3759504 43 17894349990683125099",
                  "4058900 60 18044370531832518257",
                  "463206 1 17346595270635604758",
                  "474 4 17676202442313935883",
                  "4990 188 17632566154792087633",
                  "56616090 284 17917713495743893757",
                  "57724786 102 15357985607594979124",
                  "6442390 28 13840273580447173808",
                  "9709674 26 17914883460309578113"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 40818, 10, -2 },
                  { 984, 10, -2 },
                  { 218, 10, -2 },
                  { 139, 10, -2 },
                  { 408, 10, -2 },
                  { 96, 10, -2 },
                  { 7, 10, -2 },
                  { -174, 10, -2 },
                  { 563, 10, -2 },
                  { -167, 10, -2 },
                  { -8, 10, -2 },
                  { 105, 10, -2 },
                  { -19, 10, -2 },
                  { -72, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 897779, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2201, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              7,
              6,
              5,
              2,
              8,
              3,
              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 {
          "30",
          "1 -0.19",
          "10 0.62",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 0.3",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 0.19",
          "24 0.15",
          "25 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.45",
          "34 0.15",
          "35 0.15",
          "4 -0.48",
          "5 -0.12",
          "6 0.12",
          "7 0.03",
          "8 0.28",
          "9 0.05"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 {
          "5",
          "1 2 donor",
          "1 3 acceptor",
          "6 11 17 18 19 20 21 rings",
          "6 4 5 6 7 9 10 rings",
          "6 6 7 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 3
    }
  }
}