PC-Compounds ::= {
  {
    id {
      id cid 54679563
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        11,
        40,
        13,
        13,
        14,
        32,
        5,
        6,
        20,
        21,
        7,
        22,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        11,
        13,
        15,
        30,
        31,
        12,
        14,
        16,
        17,
        33,
        34,
        35,
        18,
        36,
        19,
        37,
        19,
        38,
        39
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          40
        },
        conformers {
          {
            x {
              { -5589, 10, -4 },
              { -7389, 10, -4 },
              { -21697, 10, -4 },
              { 24789, 10, -4 },
              { 18772, 10, -4 },
              { 38127, 10, -4 },
              { 5308, 10, -4 },
              { 43509, 10, -4 },
              { -5612, 10, -4 },
              { 56672, 10, -4 },
              { -10215, 10, -4 },
              { -20925, 10, -4 },
              { -11502, 10, -4 },
              { -26505, 10, -4 },
              { 62219, 10, -4 },
              { -2575, 10, -3 },
              { -36747, 10, -4 },
              { -35972, 10, -4 },
              { -41493, 10, -4 },
              { 2616, 10, -3 },
              { 17746, 10, -4 },
              { 17843, 10, -4 },
              { 25904, 10, -4 },
              { 45418, 10, -4 },
              { 36779, 10, -4 },
              { 2451, 10, -4 },
              { 6664, 10, -4 },
              { 36112, 10, -4 },
              { 45026, 10, -4 },
              { 64063, 10, -4 },
              { 55136, 10, -4 },
              { -25915, 10, -4 },
              { 64184, 10, -4 },
              { 71624, 10, -4 },
              { 55194, 10, -4 },
              { -21692, 10, -4 },
              { -41027, 10, -4 },
              { -39612, 10, -4 },
              { -49428, 10, -4 },
              { 1934, 10, -4 }
            },
            y {
              { -2989, 10, -4 },
              { 28808, 10, -4 },
              { 10991, 10, -4 },
              { 6049, 10, -4 },
              { 20097, 10, -4 },
              { 4449, 10, -4 },
              { 2215, 10, -3 },
              { -9814, 10, -4 },
              { 13556, 10, -4 },
              { -11532, 10, -4 },
              { 225, 10, -3 },
              { -5701, 10, -4 },
              { 18497, 10, -4 },
              { -907, 10, -4 },
              { -25598, 10, -4 },
              { -17864, 10, -4 },
              { -7829, 10, -4 },
              { -24824, 10, -4 },
              { -19792, 10, -4 },
              { 3705, 10, -4 },
              { -1333, 10, -4 },
              { 22591, 10, -4 },
              { 2732, 10, -3 },
              { 11564, 10, -4 },
              { 6884, 10, -4 },
              { 32719, 10, -4 },
              { 20649, 10, -4 },
              { -16933, 10, -4 },
              { -12163, 10, -4 },
              { -4326, 10, -4 },
              { -9439, 10, -4 },
              { 14157, 10, -4 },
              { -27876, 10, -4 },
              { -26607, 10, -4 },
              { -33044, 10, -4 },
              { -22098, 10, -4 },
              { -401, 10, -3 },
              { -34194, 10, -4 },
              { -25217, 10, -4 },
              { 2243, 10, -4 }
            },
            z {
              { -23161, 10, -4 },
              { 12571, 10, -4 },
              { 1268, 10, -3 },
              { -533, 10, -3 },
              { -4041, 10, -4 },
              { 1997, 10, -4 },
              { -11036, 10, -4 },
              { 647, 10, -4 },
              { -5613, 10, -4 },
              { 8228, 10, -4 },
              { -11278, 10, -4 },
              { -4935, 10, -4 },
              { 7263, 10, -4 },
              { 7002, 10, -4 },
              { 664, 10, -3 },
              { -10005, 10, -4 },
              { 1356, 10, -3 },
              { -3465, 10, -4 },
              { 8276, 10, -4 },
              { -15957, 10, -4 },
              { -1323, 10, -4 },
              { 6602, 10, -4 },
              { -8218, 10, -4 },
              { -2061, 10, -4 },
              { 12605, 10, -4 },
              { -1019, 10, -3 },
              { -21803, 10, -4 },
              { 4507, 10, -4 },
              { -9959, 10, -4 },
              { 4537, 10, -4 },
              { 18878, 10, -4 },
              { 21366, 10, -4 },
              { -3886, 10, -4 },
              { 12146, 10, -4 },
              { 10517, 10, -4 },
              { -19163, 10, -4 },
              { 22793, 10, -4 },
              { -7584, 10, -4 },
              { 13327, 10, -4 },
              { -26328, 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 "0342580B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 317205, 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 { 40633, 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 {
                  "10968037 57 18334575728839788170",
                  "114674 6 14598537910062082358",
                  "12174731 88 17249192619861169306",
                  "12633257 1 16199865172018037018",
                  "13103583 49 18271535216950241066",
                  "14178342 30 18199196087895665948",
                  "1420 369 18335138704905917698",
                  "14251764 38 11382186646275184458",
                  "14950920 106 17274811472615798314",
                  "15375462 189 18055363692961616533",
                  "15475509 35 17615143504261487379",
                  "15475509 8 16370992024000083711",
                  "16945 1 17127650732025660197",
                  "17780758 139 18271238314714753778",
                  "1813 80 18188505651991811020",
                  "19377110 9 18341325687396108648",
                  "20291156 8 18410013273124047376",
                  "20871999 31 13118000015293635725",
                  "21033648 29 15338576984595264379",
                  "22620623 9 16805866451474301743",
                  "23366157 5 17694223678986918217",
                  "23419403 2 14546724151090316413",
                  "23503958 8 18341328895287980640",
                  "270888 7 10952052247534170090",
                  "27216 239 12895056458088237948",
                  "2748010 2 17268681652546780949",
                  "2838139 119 10807673163523997466",
                  "3472631 163 8935006970776945754",
                  "4028521 119 8502368945383589558",
                  "4072396 5 17702963538270591351",
                  "484985 159 18043803200232051694",
                  "5486654 36 18338237055711216248",
                  "559249 180 18334856061476387569",
                  "56616090 13 11527682868099309927",
                  "56633871 153 18413109454781866606",
                  "59444896 2 11144146850628984189",
                  "6786 2 16595598918527529853",
                  "7970288 3 18334012821973885402",
                  "90316 7 18130242535416245009"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37429, 10, -2 },
                  { 1065, 10, -2 },
                  { 307, 10, -2 },
                  { 145, 10, -2 },
                  { 1806, 10, -2 },
                  { 15, 10, -2 },
                  { -28, 10, -2 },
                  { -1197, 10, -2 },
                  { 365, 10, -2 },
                  { 41, 10, -2 },
                  { 38, 10, -2 },
                  { -93, 10, -2 },
                  { 18, 10, -2 },
                  { -115, 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 { 775383, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2128, 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,
              30,
              31,
              41,
              24,
              29,
              39,
              35,
              25,
              26,
              22,
              12,
              8,
              4,
              32,
              28,
              40,
              23,
              3,
              6,
              15,
              33,
              13,
              34,
              21,
              27,
              2,
              37,
              38,
              19,
              11,
              9,
              36,
              20,
              18,
              10,
              17,
              5,
              16,
              14,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.53",
          "11 0.05",
          "12 0.03",
          "13 0.62",
          "14 0.12",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "3 -0.55",
          "32 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "40 0.45",
          "7 0.14",
          "9 -0.12"
        }
      },
      {
        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 {
          "8",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 3 donor",
          "3 4 5 7 hydrophobe",
          "3 6 8 10 hydrophobe",
          "6 12 14 16 17 18 19 rings",
          "6 3 9 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 15
    }
  }
}