PC-Compounds ::= {
  {
    id {
      id cid 54679651
    },
    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,
        o,
        o,
        n,
        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,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        21,
        21,
        21
      },
      aid2 {
        20,
        13,
        32,
        9,
        17,
        21,
        17,
        7,
        9,
        11,
        10,
        22,
        23,
        9,
        12,
        13,
        15,
        16,
        14,
        24,
        17,
        25,
        26,
        14,
        27,
        18,
        28,
        19,
        29,
        20,
        30,
        20,
        31,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 52334, 10, -4 },
              { -3, 10, 0 },
              { -10349, 10, -4 },
              { -43677, 10, -4 },
              { -22591, 10, -4 },
              { 2266, 10, -4 },
              { 14339, 10, -4 },
              { -21374, 10, -4 },
              { -9385, 10, -4 },
              { 2447, 10, -3 },
              { 2867, 10, -4 },
              { -33727, 10, -4 },
              { -20094, 10, -4 },
              { -7698, 10, -4 },
              { 21214, 10, -4 },
              { 37141, 10, -4 },
              { -32294, 10, -4 },
              { 30628, 10, -4 },
              { 46556, 10, -4 },
              { 43299, 10, -4 },
              { -43925, 10, -4 },
              { 18416, 10, -4 },
              { 11833, 10, -4 },
              { 12274, 10, -4 },
              { -35641, 10, -4 },
              { -42446, 10, -4 },
              { -6895, 10, -4 },
              { 11434, 10, -4 },
              { 39817, 10, -4 },
              { 28103, 10, -4 },
              { 5642, 10, -3 },
              { -26659, 10, -4 },
              { -35831, 10, -4 },
              { -43131, 10, -4 },
              { -5348, 10, -3 }
            },
            y {
              { 19358, 10, -4 },
              { -22721, 10, -4 },
              { 2403, 10, -4 },
              { 19655, 10, -4 },
              { 17395, 10, -4 },
              { -13522, 10, -4 },
              { -11237, 10, -4 },
              { -9318, 10, -4 },
              { -62, 10, -2 },
              { -3077, 10, -4 },
              { -23081, 10, -4 },
              { -1324, 10, -4 },
              { -18768, 10, -4 },
              { -25834, 10, -4 },
              { 9748, 10, -4 },
              { -8324, 10, -4 },
              { 12791, 10, -4 },
              { 17327, 10, -4 },
              { -746, 10, -4 },
              { 1208, 10, -3 },
              { 33394, 10, -4 },
              { -20977, 10, -4 },
              { -5991, 10, -4 },
              { -28313, 10, -4 },
              { -1133, 10, -4 },
              { -5822, 10, -4 },
              { -33414, 10, -4 },
              { 14048, 10, -4 },
              { -18302, 10, -4 },
              { 27319, 10, -4 },
              { -4827, 10, -4 },
              { -29662, 10, -4 },
              { 38905, 10, -4 },
              { 34184, 10, -4 },
              { 37678, 10, -4 }
            },
            z {
              { -13038, 10, -4 },
              { -17136, 10, -4 },
              { 1856, 10, -3 },
              { 2141, 10, -4 },
              { -6924, 10, -4 },
              { 7209, 10, -4 },
              { 15077, 10, -4 },
              { 1074, 10, -4 },
              { 9799, 10, -4 },
              { 7581, 10, -4 },
              { -2731, 10, -4 },
              { 4055, 10, -4 },
              { -8451, 10, -4 },
              { -10418, 10, -4 },
              { 3166, 10, -4 },
              { 503, 10, -3 },
              { -1063, 10, -4 },
              { -3796, 10, -4 },
              { -1933, 10, -4 },
              { -6346, 10, -4 },
              { -1857, 10, -4 },
              { 18077, 10, -4 },
              { 24378, 10, -4 },
              { -4051, 10, -4 },
              { 14841, 10, -4 },
              { -832, 10, -4 },
              { -18135, 10, -4 },
              { 5117, 10, -4 },
              { 8401, 10, -4 },
              { -7221, 10, -4 },
              { -3924, 10, -4 },
              { -2306, 10, -3 },
              { 3024, 10, -4 },
              { -12742, 10, -4 },
              { 1285, 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 "0342586300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 443455, 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 { 25372, 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 {
                  "10871710 139 18335983181132927949",
                  "12173636 292 18341600568632681751",
                  "12788726 201 18264196088567978099",
                  "13544653 18 10447635920513498117",
                  "13583140 156 17898018927946646131",
                  "14251751 93 18412260649015883823",
                  "14251764 75 18337404759178845561",
                  "1454969 45 18413386541482694357",
                  "15163728 17 18197796430736333045",
                  "15534591 1 18334856134248355483",
                  "16752209 62 18058433447695563375",
                  "17834072 32 18409449146186251533",
                  "18186145 218 17632576097441028754",
                  "18785283 64 18050570634351104603",
                  "19868273 293 18272087223179545770",
                  "20645476 183 18413100658783536643",
                  "20871999 31 18059009608957447854",
                  "21756936 100 18114188587644968520",
                  "21864079 5 18260547848682790960",
                  "22620623 9 17417232356106619807",
                  "22907989 373 18269533083770140911",
                  "23227448 37 18335141990334106087",
                  "23402655 69 18409451401655920616",
                  "23557571 272 17559097986135841290",
                  "23559900 14 17346596396681589194",
                  "2838139 119 18115298961082019045",
                  "312425 83 18198083532705745212",
                  "474 4 17967811626424641027",
                  "633830 44 18040435482226548962",
                  "7832392 63 18408880746283068704"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39644, 10, -2 },
                  { 939, 10, -2 },
                  { 316, 10, -2 },
                  { 128, 10, -2 },
                  { 424, 10, -2 },
                  { 74, 10, -2 },
                  { 11, 10, -2 },
                  { 783, 10, -2 },
                  { -221, 10, -2 },
                  { -306, 10, -2 },
                  { -12, 10, -1 },
                  { 5, 10, -2 },
                  { -41, 10, -2 },
                  { -146, 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 { 843986, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2202, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              62,
              27,
              49,
              23,
              63,
              34,
              55,
              20,
              65,
              33,
              22,
              42,
              37,
              17,
              54,
              48,
              59,
              12,
              3,
              36,
              64,
              58,
              52,
              46,
              41,
              35,
              32,
              11,
              15,
              56,
              53,
              60,
              44,
              2,
              38,
              40,
              51,
              26,
              24,
              9,
              57,
              50,
              45,
              7,
              21,
              25,
              6,
              29,
              61,
              28,
              47,
              5,
              18,
              4,
              43,
              10,
              19,
              39,
              31,
              16,
              13,
              14,
              30,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.19",
          "10 -0.14",
          "11 -0.04",
          "12 0.2",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.66",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 0.19",
          "21 0.28",
          "24 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.45",
          "4 -0.43",
          "5 -0.57",
          "6 -0.47",
          "7 0.44",
          "8 -0.12",
          "9 0.62"
        }
      },
      {
        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 {
          "5",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "6 10 15 16 18 19 20 rings",
          "6 6 8 9 11 13 14 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
    }
  }
}