PC-Compounds ::= {
  {
    id {
      id cid 10904780
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        7,
        11,
        8,
        18,
        14,
        23,
        17,
        20,
        18,
        19,
        8,
        12,
        13,
        9,
        28,
        10,
        29,
        30,
        11,
        14,
        15,
        31,
        32,
        33,
        34,
        35,
        36,
        16,
        17,
        37,
        17,
        19,
        22,
        21,
        21,
        24,
        38,
        25,
        26,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        27,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 9,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 22,
        ltop 18,
        lbottom 25,
        right 26,
        rtop 27,
        rbottom 48,
        parity same,
        type planar
      }
    },
    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 {
              { -795, 10, -3 },
              { -28903, 10, -4 },
              { 10102, 10, -4 },
              { 35876, 10, -4 },
              { -37897, 10, -4 },
              { 3437, 10, -3 },
              { -19087, 10, -4 },
              { -23573, 10, -4 },
              { -12095, 10, -4 },
              { 617, 10, -4 },
              { 1959, 10, -4 },
              { -30393, 10, -4 },
              { -15209, 10, -4 },
              { 11427, 10, -4 },
              { 13822, 10, -4 },
              { 23293, 10, -4 },
              { 2449, 10, -3 },
              { -33291, 10, -4 },
              { 34708, 10, -4 },
              { 4664, 10, -3 },
              { 46706, 10, -4 },
              { -31687, 10, -4 },
              { 13858, 10, -4 },
              { 58455, 10, -4 },
              { -18947, 10, -4 },
              { -42163, 10, -4 },
              { -55126, 10, -4 },
              { -31631, 10, -4 },
              { -10339, 10, -4 },
              { -14257, 10, -4 },
              { -27367, 10, -4 },
              { -39494, 10, -4 },
              { -32792, 10, -4 },
              { -23534, 10, -4 },
              { -12243, 10, -4 },
              { -6596, 10, -4 },
              { 14755, 10, -4 },
              { 55293, 10, -4 },
              { 15771, 10, -4 },
              { 22938, 10, -4 },
              { 5709, 10, -4 },
              { 61942, 10, -4 },
              { 66829, 10, -4 },
              { 5572, 10, -3 },
              { -19219, 10, -4 },
              { -17238, 10, -4 },
              { -10462, 10, -4 },
              { -41383, 10, -4 },
              { -63379, 10, -4 },
              { -55824, 10, -4 },
              { -56596, 10, -4 }
            },
            y {
              { 23029, 10, -4 },
              { 2274, 10, -4 },
              { -14118, 10, -4 },
              { 8559, 10, -4 },
              { -13364, 10, -4 },
              { -20983, 10, -4 },
              { 23995, 10, -4 },
              { 10151, 10, -4 },
              { 2453, 10, -4 },
              { 4061, 10, -4 },
              { 1412, 10, -3 },
              { 30646, 10, -4 },
              { 33409, 10, -4 },
              { -4513, 10, -4 },
              { 15381, 10, -4 },
              { -3133, 10, -4 },
              { 6757, 10, -4 },
              { -10143, 10, -4 },
              { -12083, 10, -4 },
              { 14, 10, -3 },
              { -9736, 10, -4 },
              { -19389, 10, -4 },
              { -10524, 10, -4 },
              { 3057, 10, -4 },
              { -27221, 10, -4 },
              { -20109, 10, -4 },
              { -12716, 10, -4 },
              { 11528, 10, -4 },
              { 6634, 10, -4 },
              { -8175, 10, -4 },
              { 40589, 10, -4 },
              { 31713, 10, -4 },
              { 249, 10, -2 },
              { 34816, 10, -4 },
              { 43233, 10, -4 },
              { 29697, 10, -4 },
              { 2313, 10, -3 },
              { -1616, 10, -3 },
              { -19714, 10, -4 },
              { -4402, 10, -4 },
              { -5131, 10, -4 },
              { 13298, 10, -4 },
              { -3713, 10, -4 },
              { 2024, 10, -4 },
              { -34148, 10, -4 },
              { -33069, 10, -4 },
              { -20456, 10, -4 },
              { -26823, 10, -4 },
              { -1988, 10, -3 },
              { -6062, 10, -4 },
              { -6655, 10, -4 }
            },
            z {
              { 5759, 10, -4 },
              { 2245, 10, -4 },
              { -19188, 10, -4 },
              { 14837, 10, -4 },
              { -12062, 10, -4 },
              { -13177, 10, -4 },
              { -3331, 10, -4 },
              { -8442, 10, -4 },
              { -14909, 10, -4 },
              { -7048, 10, -4 },
              { 2595, 10, -4 },
              { 4694, 10, -4 },
              { -14869, 10, -4 },
              { -9572, 10, -4 },
              { 9889, 10, -4 },
              { -2327, 10, -4 },
              { 7395, 10, -4 },
              { -1202, 10, -4 },
              { -4792, 10, -4 },
              { 12547, 10, -4 },
              { 3475, 10, -4 },
              { 1043, 10, -3 },
              { -32453, 10, -4 },
              { 21251, 10, -4 },
              { 11592, 10, -4 },
              { 18846, 10, -4 },
              { 17818, 10, -4 },
              { -15782, 10, -4 },
              { -24897, 10, -4 },
              { -16249, 10, -4 },
              { 8186, 10, -4 },
              { -1298, 10, -4 },
              { 13711, 10, -4 },
              { -21842, 10, -4 },
              { -11008, 10, -4 },
              { -20512, 10, -4 },
              { 17462, 10, -4 },
              { 1919, 10, -4 },
              { -38066, 10, -4 },
              { -326, 10, -2 },
              { -37356, 10, -4 },
              { 19574, 10, -4 },
              { 19269, 10, -4 },
              { 31801, 10, -4 },
              { 20064, 10, -4 },
              { 2498, 10, -4 },
              { 13018, 10, -4 },
              { 27377, 10, -4 },
              { 1718, 10, -3 },
              { 9181, 10, -4 },
              { 26815, 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 "00A664CC00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 95208, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55891, 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 {
                  "11370993 144 17845664637743273275",
                  "12363563 72 18261398913801271539",
                  "12553582 1 18266191689250072615",
                  "12633257 1 18270403930885767275",
                  "12788726 201 17895493499565146650",
                  "13009979 54 17313108557278997066",
                  "13140716 1 17554582352242163272",
                  "13544653 18 18411417358141630279",
                  "13583140 156 18118938374924651296",
                  "13944108 23 10298539897572853899",
                  "14081887 123 18335133189735574978",
                  "14178342 30 18114462236801096250",
                  "14790565 3 17184194383740679993",
                  "15099037 37 18410285900389247344",
                  "15219462 58 17826194533252210736",
                  "17349148 13 16443348658987409232",
                  "1813 80 17968388952082215645",
                  "200 152 14634860921404398752",
                  "20600515 1 18335431213537294261",
                  "20642791 13 18271238336258668605",
                  "20642791 268 16988288680496707865",
                  "20739085 24 17346051029875553032",
                  "20775438 99 14565643589144546571",
                  "21033648 29 17344883322841727232",
                  "21304303 282 17608057924835131773",
                  "22182313 1 17988922233126052492",
                  "23557571 272 18340500958157263716",
                  "23559900 14 18194968435907329246",
                  "2748010 2 17845360082071561620",
                  "3380486 145 18131062766985197285",
                  "392239 28 18337099185488108634",
                  "463206 1 17605560061871178843",
                  "469060 322 17843093017537658318",
                  "50009960 94 17249762617455172323",
                  "5104073 3 18271233912431246210",
                  "56638632 10 16701441515758432032",
                  "6004065 56 18269551818776662279",
                  "602551 16 18186800266787142426",
                  "633830 44 15123793989832620268",
                  "7471813 234 15213012748577735790",
                  "81228 2 18337967692611072853",
                  "9709674 26 17915453905012696628",
                  "9981440 41 17558242368262465952"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52043, 10, -2 },
                  { 995, 10, -2 },
                  { 315, 10, -2 },
                  { 222, 10, -2 },
                  { 453, 10, -2 },
                  { 163, 10, -2 },
                  { -116, 10, -2 },
                  { -533, 10, -2 },
                  { 648, 10, -2 },
                  { -411, 10, -2 },
                  { 35, 10, -2 },
                  { 12, 10, -1 },
                  { -69, 10, -2 },
                  { 205, 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 { 1119834, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2866, 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 {
              3,
              2,
              4,
              11,
              12,
              14,
              9,
              6,
              5,
              13,
              7,
              10,
              1,
              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 -0.36",
          "10 -0.14",
          "11 0.08",
          "14 0.08",
          "15 -0.15",
          "16 0.09",
          "17 0.08",
          "18 0.71",
          "19 0.47",
          "2 -0.43",
          "20 -0.06",
          "21 -0.14",
          "22 -0.12",
          "23 0.28",
          "24 0.14",
          "25 0.14",
          "26 -0.29",
          "27 0.14",
          "3 -0.36",
          "37 0.15",
          "38 0.15",
          "4 -0.16",
          "48 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 0.28",
          "8 0.28",
          "9 0.14"
        }
      },
      {
        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 { 48, 10, -1 }
      },
      {
        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 1 acceptor",
          "1 25 hydrophobe",
          "1 27 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 7 12 13 hydrophobe",
          "6 1 7 8 9 10 11 rings",
          "6 10 11 14 15 16 17 rings",
          "6 4 16 17 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}