PC-Compounds ::= {
  {
    id {
      id cid 2136889
    },
    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
      },
      element {
        f,
        o,
        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,
        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,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        21,
        18,
        31,
        19,
        32,
        30,
        33,
        8,
        12,
        13,
        7,
        11,
        14,
        9,
        15,
        11,
        16,
        11,
        12,
        14,
        34,
        17,
        35,
        36,
        20,
        18,
        37,
        19,
        38,
        21,
        22,
        19,
        23,
        24,
        25,
        26,
        39,
        27,
        40,
        28,
        41,
        29,
        42,
        29,
        43,
        30,
        44,
        30,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        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,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 32359, 10, -4 },
              { 53801, 10, -4 },
              { 46688, 10, -4 },
              { -74528, 10, -4 },
              { 6796, 10, -4 },
              { -5557, 10, -4 },
              { -19995, 10, -4 },
              { 17187, 10, -4 },
              { 13924, 10, -4 },
              { -10369, 10, -4 },
              { -205, 10, -4 },
              { -6461, 10, -4 },
              { 10447, 10, -4 },
              { -22688, 10, -4 },
              { 30834, 10, -4 },
              { 23704, 10, -4 },
              { 12457, 10, -4 },
              { 4067, 10, -3 },
              { 37119, 10, -4 },
              { -36168, 10, -4 },
              { 23471, 10, -4 },
              { 3257, 10, -4 },
              { -38385, 10, -4 },
              { -47041, 10, -4 },
              { 25311, 10, -4 },
              { 5098, 10, -4 },
              { -51237, 10, -4 },
              { -59893, 10, -4 },
              { 16124, 10, -4 },
              { -61991, 10, -4 },
              { 60471, 10, -4 },
              { 50761, 10, -4 },
              { -7596, 10, -3 },
              { -13522, 10, -4 },
              { 18881, 10, -4 },
              { 225, 10, -3 },
              { 3428, 10, -3 },
              { 20985, 10, -4 },
              { -5576, 10, -4 },
              { -3039, 10, -3 },
              { -4562, 10, -3 },
              { 33898, 10, -4 },
              { -2083, 10, -4 },
              { -52179, 10, -4 },
              { -68229, 10, -4 },
              { 17551, 10, -4 },
              { 60437, 10, -4 },
              { 55736, 10, -4 },
              { 7084, 10, -3 },
              { 5847, 10, -3 },
              { 54979, 10, -4 },
              { 42309, 10, -4 },
              { -73262, 10, -4 },
              { -86566, 10, -4 },
              { -70445, 10, -4 }
            },
            y {
              { -35477, 10, -4 },
              { 7515, 10, -4 },
              { 31961, 10, -4 },
              { -3885, 10, -4 },
              { -4818, 10, -4 },
              { 30939, 10, -4 },
              { 29151, 10, -4 },
              { 4211, 10, -4 },
              { 16798, 10, -4 },
              { 10204, 10, -4 },
              { 19996, 10, -4 },
              { -1299, 10, -4 },
              { -17639, 10, -4 },
              { 17156, 10, -4 },
              { 1412, 10, -4 },
              { 26078, 10, -4 },
              { -28294, 10, -4 },
              { 10671, 10, -4 },
              { 22948, 10, -4 },
              { 11692, 10, -4 },
              { -36734, 10, -4 },
              { -29604, 10, -4 },
              { -2109, 10, -4 },
              { 2018, 10, -3 },
              { -46623, 10, -4 },
              { -39492, 10, -4 },
              { -7328, 10, -4 },
              { 14962, 10, -4 },
              { -48002, 10, -4 },
              { 1207, 10, -4 },
              { 9, 10, -2 },
              { 41359, 10, -4 },
              { -18037, 10, -4 },
              { -8741, 10, -4 },
              { -1678, 10, -3 },
              { -21088, 10, -4 },
              { -7999, 10, -4 },
              { 35665, 10, -4 },
              { -23396, 10, -4 },
              { -9033, 10, -4 },
              { 30925, 10, -4 },
              { -53247, 10, -4 },
              { -40607, 10, -4 },
              { -18088, 10, -4 },
              { 21658, 10, -4 },
              { -5571, 10, -3 },
              { 7134, 10, -4 },
              { -8746, 10, -4 },
              { -869, 10, -4 },
              { 47791, 10, -4 },
              { 36206, 10, -4 },
              { 47601, 10, -4 },
              { -21577, 10, -4 },
              { -20337, 10, -4 },
              { -23274, 10, -4 }
            },
            z {
              { 14731, 10, -4 },
              { 4819, 10, -4 },
              { -618, 10, -3 },
              { 3214, 10, -4 },
              { 8394, 10, -4 },
              { -7497, 10, -4 },
              { -7356, 10, -4 },
              { 4816, 10, -4 },
              { -861, 10, -4 },
              { 764, 10, -4 },
              { -2823, 10, -4 },
              { 619, 10, -3 },
              { 14354, 10, -4 },
              { -2745, 10, -4 },
              { 6604, 10, -4 },
              { -4536, 10, -4 },
              { 397, 10, -3 },
              { 2928, 10, -4 },
              { -2614, 10, -4 },
              { -1205, 10, -4 },
              { 4778, 10, -4 },
              { -6368, 10, -4 },
              { -2182, 10, -4 },
              { 1274, 10, -4 },
              { -4886, 10, -4 },
              { -16032, 10, -4 },
              { -708, 10, -4 },
              { 2749, 10, -4 },
              { -15292, 10, -4 },
              { 1757, 10, -4 },
              { -5905, 10, -4 },
              { 3747, 10, -4 },
              { 2101, 10, -4 },
              { 9646, 10, -4 },
              { 21295, 10, -4 },
              { 20833, 10, -4 },
              { 10769, 10, -4 },
              { -887, 10, -3 },
              { -7219, 10, -4 },
              { -4601, 10, -4 },
              { 2129, 10, -4 },
              { -4308, 10, -4 },
              { -24105, 10, -4 },
              { -1706, 10, -4 },
              { 4683, 10, -4 },
              { -22809, 10, -4 },
              { -14902, 10, -4 },
              { -7998, 10, -4 },
              { -292, 10, -3 },
              { -585, 10, -4 },
              { 12434, 10, -4 },
              { 6814, 10, -4 },
              { -7906, 10, -4 },
              { 3554, 10, -4 },
              { 9984, 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 "00209B3900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1540304, 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 {
                  "10050765 1 18265051328626603121",
                  "10169797 241 18263383433553327755",
                  "10190206 1 18053087703870969966",
                  "10258939 38 17822282501346833297",
                  "10906281 52 18041577896230046537",
                  "11014199 57 17764589820118430128",
                  "11135926 11 18410846681853371245",
                  "11181472 205 18270120103396314137",
                  "11421498 54 17917436397576579681",
                  "11445158 3 17678457687319498253",
                  "11488393 25 18267034872602645626",
                  "11719270 70 18410851088215568409",
                  "11963148 33 18334287695781092803",
                  "12788726 201 17689702478736094810",
                  "1361 2 18336828692352305224",
                  "13692114 37 18268419316603019003",
                  "14028597 1 17632030692898412953",
                  "14790565 3 18339079422761552588",
                  "14863182 85 18408327678606264558",
                  "15274700 242 18120067719358050018",
                  "15927050 60 18268992154019600558",
                  "16728300 4 17679836264826645994",
                  "17492 89 18265329504687998883",
                  "17909252 39 18197501714380879450",
                  "18365409 1 17908986848364614615",
                  "18681886 176 18337104674298427424",
                  "1979834 28 18270949155414102155",
                  "20028762 73 18412263960451545340",
                  "20771845 140 18201711873247306579",
                  "21197605 99 18335423525530543267",
                  "21267235 1 18334862744788794153",
                  "21344244 181 18129679589852249694",
                  "21344244 246 18270127795271194054",
                  "21521721 280 18269279130601556177",
                  "22149856 69 18335434482482862521",
                  "2260408 40 17414712073091472099",
                  "23559900 14 18049432656959055465",
                  "25019877 29 18337954605413355396",
                  "38695281 34 18412826918847409390",
                  "4017518 198 18270411589730120286",
                  "4280585 95 17544467557957505874",
                  "4461854 278 18123768701479074747",
                  "46194498 28 18194962946395987543",
                  "5265222 85 18265343970386317692",
                  "5776283 40 18340225063345092084",
                  "59755656 215 18260552207763295026",
                  "6669772 16 18342745143605629222",
                  "6700243 42 16620697436707503374",
                  "9658208 31 18055630870509332784"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6393, 10, -1 },
                  { 1448, 10, -2 },
                  { 628, 10, -2 },
                  { 103, 10, -2 },
                  { 2344, 10, -2 },
                  { 64, 10, -1 },
                  { -2, 10, -2 },
                  { -516, 10, -2 },
                  { 115, 10, -2 },
                  { -837, 10, -2 },
                  { -181, 10, -2 },
                  { -59, 10, -2 },
                  { 83, 10, -2 },
                  { 6, 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 { 1419312, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3459, 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,
              17,
              20,
              29,
              8,
              18,
              26,
              24,
              11,
              13,
              23,
              30,
              22,
              28,
              15,
              9,
              12,
              2,
              14,
              16,
              25,
              27,
              3,
              4,
              6,
              21,
              7,
              10,
              19,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "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 -0.14",
          "18 0.08",
          "19 0.08",
          "2 -0.36",
          "20 0.09",
          "21 0.19",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.08",
          "31 0.28",
          "32 0.28",
          "33 0.28",
          "34 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",
          "46 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 { 6, 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 acceptor",
          "1 5 cation",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 6 7 10 11 14 rings",
          "6 17 21 22 25 26 29 rings",
          "6 20 23 24 27 28 30 rings",
          "6 5 8 9 10 11 12 rings",
          "6 8 9 15 16 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
    }
  }
}