PC-Compounds ::= {
  {
    id {
      id cid 9550477
    },
    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
      },
      element {
        f,
        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,
        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,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        27,
        30,
        18,
        31,
        19,
        32,
        8,
        12,
        13,
        7,
        11,
        14,
        9,
        15,
        11,
        16,
        11,
        13,
        14,
        17,
        33,
        34,
        35,
        20,
        18,
        36,
        19,
        37,
        21,
        22,
        19,
        23,
        24,
        25,
        38,
        26,
        39,
        28,
        40,
        29,
        41,
        27,
        42,
        27,
        43,
        30,
        44,
        30,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        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,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 20346, 10, -4 },
              { -75934, 10, -4 },
              { 51097, 10, -4 },
              { 426, 10, -2 },
              { 4955, 10, -4 },
              { -942, 10, -3 },
              { -23706, 10, -4 },
              { 14794, 10, -4 },
              { 10817, 10, -4 },
              { -13009, 10, -4 },
              { -3449, 10, -4 },
              { 9328, 10, -4 },
              { -8457, 10, -4 },
              { -25689, 10, -4 },
              { 28557, 10, -4 },
              { 20031, 10, -4 },
              { 12265, 10, -4 },
              { 37828, 10, -4 },
              { 33581, 10, -4 },
              { -38803, 10, -4 },
              { 3415, 10, -4 },
              { 23812, 10, -4 },
              { -40078, 10, -4 },
              { -50263, 10, -4 },
              { 6151, 10, -4 },
              { 26547, 10, -4 },
              { 17717, 10, -4 },
              { -52583, 10, -4 },
              { -62767, 10, -4 },
              { -63927, 10, -4 },
              { 58419, 10, -4 },
              { 45826, 10, -4 },
              { 1252, 10, -4 },
              { 17572, 10, -4 },
              { -15077, 10, -4 },
              { 32536, 10, -4 },
              { 1677, 10, -3 },
              { -5798, 10, -4 },
              { 30767, 10, -4 },
              { -31601, 10, -4 },
              { -49577, 10, -4 },
              { -745, 10, -4 },
              { 35552, 10, -4 },
              { -5351, 10, -3 },
              { -71602, 10, -4 },
              { 58164, 10, -4 },
              { 54382, 10, -4 },
              { 68817, 10, -4 },
              { 53177, 10, -4 },
              { 50193, 10, -4 },
              { 36912, 10, -4 }
            },
            y {
              { -58205, 10, -4 },
              { -8417, 10, -4 },
              { 11754, 10, -4 },
              { 3442, 10, -3 },
              { -3351, 10, -4 },
              { 29688, 10, -4 },
              { 26937, 10, -4 },
              { 5963, 10, -4 },
              { 17659, 10, -4 },
              { 9612, 10, -4 },
              { 19666, 10, -4 },
              { -15224, 10, -4 },
              { -991, 10, -4 },
              { 15312, 10, -4 },
              { 4302, 10, -4 },
              { 2717, 10, -3 },
              { -26709, 10, -4 },
              { 13795, 10, -4 },
              { 25178, 10, -4 },
              { 9119, 10, -4 },
              { -29709, 10, -4 },
              { -34222, 10, -4 },
              { -4829, 10, -4 },
              { 17054, 10, -4 },
              { -40377, 10, -4 },
              { -44888, 10, -4 },
              { -47966, 10, -4 },
              { -10735, 10, -4 },
              { 11148, 10, -4 },
              { -2747, 10, -4 },
              { 4565, 10, -4 },
              { 45029, 10, -4 },
              { -1855, 10, -3 },
              { -13129, 10, -4 },
              { -8515, 10, -4 },
              { -4384, 10, -4 },
              { 36061, 10, -4 },
              { -24252, 10, -4 },
              { -3193, 10, -3 },
              { -11411, 10, -4 },
              { 27903, 10, -4 },
              { -42812, 10, -4 },
              { -50798, 10, -4 },
              { -21554, 10, -4 },
              { 17363, 10, -4 },
              { 9845, 10, -4 },
              { -5543, 10, -4 },
              { 3815, 10, -4 },
              { 51504, 10, -4 },
              { 41081, 10, -4 },
              { 50954, 10, -4 }
            },
            z {
              { -17032, 10, -4 },
              { 3746, 10, -4 },
              { 6033, 10, -4 },
              { -7504, 10, -4 },
              { 10179, 10, -4 },
              { -9453, 10, -4 },
              { -9335, 10, -4 },
              { 5846, 10, -4 },
              { -1131, 10, -4 },
              { 812, 10, -4 },
              { -361, 10, -3 },
              { 17469, 10, -4 },
              { 744, 10, -3 },
              { -3563, 10, -4 },
              { 8105, 10, -4 },
              { -5595, 10, -4 },
              { 8257, 10, -4 },
              { 3643, 10, -4 },
              { -3173, 10, -4 },
              { -1665, 10, -4 },
              { -2031, 10, -4 },
              { 10106, 10, -4 },
              { -1259, 10, -4 },
              { -214, 10, -4 },
              { -10592, 10, -4 },
              { 1543, 10, -4 },
              { -8805, 10, -4 },
              { 566, 10, -4 },
              { 1612, 10, -4 },
              { 2001, 10, -4 },
              { -3864, 10, -4 },
              { 1468, 10, -4 },
              { 2416, 10, -3 },
              { 24383, 10, -4 },
              { 11532, 10, -4 },
              { 13254, 10, -4 },
              { -10924, 10, -4 },
              { -3654, 10, -4 },
              { 18131, 10, -4 },
              { -2843, 10, -4 },
              { -441, 10, -4 },
              { -18621, 10, -4 },
              { 293, 10, -3 },
              { 757, 10, -4 },
              { 2739, 10, -4 },
              { -13449, 10, -4 },
              { -5033, 10, -4 },
              { -564, 10, -4 },
              { -3387, 10, -4 },
              { 10695, 10, -4 },
              { 3761, 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 "0091BA8D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1395595, 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 18264205804274592141",
                  "10906281 52 17895490188646969617",
                  "11014199 57 17835801893904038136",
                  "11135926 11 18410002261313100077",
                  "11181472 205 18340486657193378605",
                  "11421498 54 18059861640638918633",
                  "11445158 3 17533216616627263293",
                  "11488393 25 18337965475801507850",
                  "11513181 2 18341609288049659463",
                  "11719270 70 18410287038703079105",
                  "11963148 33 18260540165245638763",
                  "12788726 201 17616520097040121978",
                  "1361 2 18336265751004662224",
                  "13692114 37 18195796591016151331",
                  "14028597 1 17703519817580770073",
                  "14040221 310 17121421045204050132",
                  "14705955 166 9797475858053682484",
                  "14790565 3 18265614462503878505",
                  "14863182 85 18334860519288346551",
                  "15927050 60 18268148841438525414",
                  "16728300 4 17534874457081749018",
                  "17909252 39 18196374723557573058",
                  "18681886 176 18263638618671138048",
                  "19311894 1 17117191249161771687",
                  "19319366 153 18201148936020349517",
                  "1979834 28 18341598288020800859",
                  "20028762 73 18410854395102976988",
                  "20771845 140 18271234002124691491",
                  "21133410 32 16305202676268524963",
                  "21197605 99 18189057654448478915",
                  "21344244 181 18270417091087185204",
                  "21344244 246 18268719325086545062",
                  "21521721 280 18267309913982272969",
                  "2260408 40 17700969942626048667",
                  "23559900 14 18120363268906016777",
                  "23929065 36 17260733570520867224",
                  "25019877 29 18263926699354750468",
                  "255183 451 18054508002464168847",
                  "38695281 34 18339360867668029123",
                  "4017518 198 18341623663589646094",
                  "4280585 95 17615678540858389570",
                  "4461854 278 17977684313800183819",
                  "46194498 28 18265610970911738235",
                  "5265222 85 18264218083227233348",
                  "59755656 215 18259988158292919243",
                  "6669772 16 18341900722907199934",
                  "6700243 42 16692189881694940334",
                  "9658208 31 18054224612232932448"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61732, 10, -2 },
                  { 1277, 10, -2 },
                  { 683, 10, -2 },
                  { 107, 10, -2 },
                  { 2006, 10, -2 },
                  { 832, 10, -2 },
                  { 3, 10, -2 },
                  { -636, 10, -2 },
                  { 49, 10, -2 },
                  { -105, 10, -1 },
                  { -268, 10, -2 },
                  { -54, 10, -2 },
                  { 77, 10, -2 },
                  { 48, 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 { 1377059, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3319, 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,
              10,
              11,
              2,
              8,
              6,
              5,
              3,
              7,
              9,
              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 {
          "43",
          "1 -0.19",
          "10 0.03",
          "11 0.35",
          "12 0.51",
          "13 -0.05",
          "14 0.35",
          "15 -0.15",
          "16 -0.15",
          "17 -0.14",
          "18 0.08",
          "19 0.08",
          "2 -0.19",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.19",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.19",
          "31 0.28",
          "32 0.28",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.57",
          "6 -0.45",
          "7 -0.45",
          "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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 6 7 10 11 14 rings",
          "6 17 21 22 25 26 27 rings",
          "6 20 23 24 28 29 30 rings",
          "6 5 8 9 10 11 13 rings",
          "6 8 9 15 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}