PC-Compounds ::= {
  {
    id {
      id cid 3526531
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        15,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        13,
        15,
        17,
        16,
        18,
        16,
        19,
        14,
        17,
        35,
        17,
        19,
        36,
        9,
        10,
        27,
        28,
        11,
        29,
        30,
        12,
        31,
        32,
        13,
        14,
        13,
        33,
        34,
        15,
        16,
        20,
        37,
        38,
        21,
        39,
        40,
        41,
        22,
        23,
        24,
        42,
        25,
        43,
        26,
        44,
        26,
        45,
        46
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 42178, 10, -4 },
              { 1885, 10, -4 },
              { 5256, 10, -4 },
              { 24807, 10, -4 },
              { -17549, 10, -4 },
              { 5751, 10, -4 },
              { -16182, 10, -4 },
              { 38395, 10, -4 },
              { 2636, 10, -3 },
              { 51579, 10, -4 },
              { 29063, 10, -4 },
              { 54296, 10, -4 },
              { 41861, 10, -4 },
              { 19373, 10, -4 },
              { 25143, 10, -4 },
              { 18979, 10, -4 },
              { -2496, 10, -4 },
              { -204, 10, -3 },
              { -22831, 10, -4 },
              { -16798, 10, -4 },
              { -37576, 10, -4 },
              { -44185, 10, -4 },
              { -44207, 10, -4 },
              { -58034, 10, -4 },
              { -58058, 10, -4 },
              { -6497, 10, -3 },
              { 3698, 10, -3 },
              { 38947, 10, -4 },
              { 24133, 10, -4 },
              { 17559, 10, -4 },
              { 51121, 10, -4 },
              { 59911, 10, -4 },
              { 57647, 10, -4 },
              { 6238, 10, -3 },
              { 688, 10, -4 },
              { -21722, 10, -4 },
              { 1368, 10, -4 },
              { -282, 10, -4 },
              { -20295, 10, -4 },
              { -18672, 10, -4 },
              { -22687, 10, -4 },
              { -38924, 10, -4 },
              { -393, 10, -2 },
              { -63418, 10, -4 },
              { -63479, 10, -4 },
              { -75758, 10, -4 }
            },
            y {
              { 11929, 10, -4 },
              { -2672, 10, -4 },
              { 25014, 10, -4 },
              { 36699, 10, -4 },
              { -4428, 10, -4 },
              { -1418, 10, -4 },
              { -4473, 10, -4 },
              { -33187, 10, -4 },
              { -24685, 10, -4 },
              { -27612, 10, -4 },
              { -10037, 10, -4 },
              { -13333, 10, -4 },
              { -5039, 10, -4 },
              { 442, 10, -4 },
              { 12873, 10, -4 },
              { 25758, 10, -4 },
              { -2647, 10, -4 },
              { 37336, 10, -4 },
              { -5253, 10, -4 },
              { 34359, 10, -4 },
              { -6825, 10, -4 },
              { -13099, 10, -4 },
              { -1956, 10, -4 },
              { -14575, 10, -4 },
              { -3431, 10, -4 },
              { -9739, 10, -4 },
              { -43521, 10, -4 },
              { -33421, 10, -4 },
              { -26743, 10, -4 },
              { -27607, 10, -4 },
              { -27638, 10, -4 },
              { -34128, 10, -4 },
              { -13729, 10, -4 },
              { -8888, 10, -4 },
              { 1814, 10, -4 },
              { -5804, 10, -4 },
              { 43726, 10, -4 },
              { 42417, 10, -4 },
              { 2781, 10, -3 },
              { 29087, 10, -4 },
              { 43571, 10, -4 },
              { -16962, 10, -4 },
              { 3387, 10, -4 },
              { -19494, 10, -4 },
              { 419, 10, -4 },
              { -10869, 10, -4 }
            },
            z {
              { 3642, 10, -4 },
              { -28216, 10, -4 },
              { 1218, 10, -4 },
              { 3899, 10, -4 },
              { 1425, 10, -3 },
              { -732, 10, -4 },
              { -9144, 10, -4 },
              { 3648, 10, -4 },
              { -72, 10, -3 },
              { -1918, 10, -4 },
              { 814, 10, -4 },
              { 3076, 10, -4 },
              { 2303, 10, -4 },
              { 703, 10, -4 },
              { 216, 10, -3 },
              { 2548, 10, -4 },
              { -1201, 10, -3 },
              { 145, 10, -3 },
              { 3202, 10, -4 },
              { -143, 10, -4 },
              { 2399, 10, -4 },
              { 12759, 10, -4 },
              { -8679, 10, -4 },
              { 12007, 10, -4 },
              { -9429, 10, -4 },
              { 915, 10, -4 },
              { 287, 10, -4 },
              { 14607, 10, -4 },
              { -11262, 10, -4 },
              { 512, 10, -3 },
              { -12886, 10, -4 },
              { 947, 10, -4 },
              { 13514, 10, -4 },
              { -2837, 10, -4 },
              { 7482, 10, -4 },
              { -17549, 10, -4 },
              { -6769, 10, -4 },
              { 10993, 10, -4 },
              { 7907, 10, -4 },
              { -9556, 10, -4 },
              { -16, 10, -4 },
              { 21437, 10, -4 },
              { -16745, 10, -4 },
              { 20056, 10, -4 },
              { -18018, 10, -4 },
              { 339, 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 "0035CF8300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 776765, 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 { 4069, 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 {
                  "10411042 1 18339643314098671898",
                  "10673678 19 17606135111242961636",
                  "10688039 33 18334012783028743317",
                  "11545043 162 17821729455624224659",
                  "12107183 9 18198353857915641769",
                  "12166972 35 17822299002541937333",
                  "12236239 1 17560798857472649879",
                  "12422481 6 17488748865574127053",
                  "12516196 113 18410291397873637123",
                  "12553582 1 18341599401024173406",
                  "12616971 3 17846499266438617391",
                  "13140716 1 18052526970779925928",
                  "13533116 47 18411140259599788643",
                  "13583140 156 18265616670670833359",
                  "13782708 43 17822283574460825427",
                  "13911852 28 18267583516062441846",
                  "14341114 176 18411704309159666211",
                  "14790565 3 17472137752961036692",
                  "14866123 147 17688026418776768075",
                  "15664445 248 16370727049865315078",
                  "17349148 13 17561089124627074199",
                  "17492 89 18122623843633826098",
                  "17844677 252 18412267238102221315",
                  "1813 80 18129955485518866478",
                  "20567600 75 18187078451824198679",
                  "21033648 29 17896301662840967445",
                  "21033650 10 16371285511525417725",
                  "21279426 13 18260819359720672349",
                  "21478907 32 18338797801829631728",
                  "21703447 108 18337099074103542362",
                  "221357 26 18334571322229534275",
                  "23559900 14 17822012047012844583",
                  "3004659 81 17894912914945844082",
                  "3421961 26 18411136965386103520",
                  "345986 75 17917994957767280985",
                  "4015057 19 18338791347285031147",
                  "4144715 1 18334302002606240835",
                  "437815 12 18335701607092504783",
                  "46194498 28 17748826341191572116",
                  "465052 167 18272092694852096350",
                  "5104073 3 18198331859187973826",
                  "513202 73 17984704415974676166",
                  "6823239 73 16588030151085580711"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5152, 10, -1 },
                  { 1333, 10, -2 },
                  { 395, 10, -2 },
                  { 135, 10, -2 },
                  { 133, 10, -1 },
                  { 368, 10, -2 },
                  { 94, 10, -2 },
                  { -1045, 10, -2 },
                  { -242, 10, -2 },
                  { -401, 10, -2 },
                  { -77, 10, -2 },
                  { 96, 10, -2 },
                  { -32, 10, -2 },
                  { 81, 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 { 1072746, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2945, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              18,
              14,
              17,
              6,
              2,
              19,
              5,
              10,
              12,
              3,
              9,
              15,
              7,
              4,
              16,
              11,
              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 {
          "30",
          "1 -0.08",
          "11 -0.18",
          "12 0.18",
          "13 -0.14",
          "14 0.06",
          "15 -0.05",
          "16 0.81",
          "17 0.5",
          "18 0.28",
          "19 0.54",
          "2 -0.38",
          "21 0.09",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.43",
          "35 0.37",
          "36 0.37",
          "4 -0.57",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.57",
          "6 -0.49",
          "7 -0.49",
          "9 0.18"
        }
      },
      {
        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 { 88, 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 {
          "8",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "5 1 11 13 14 15 rings",
          "6 21 22 23 24 25 26 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 8
    }
  }
}