PC-Compounds ::= {
  {
    id {
      id cid 637760
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16
      },
      aid2 {
        4,
        4,
        7,
        8,
        5,
        9,
        10,
        6,
        6,
        17,
        18,
        11,
        19,
        12,
        20,
        13,
        21,
        14,
        22,
        15,
        23,
        15,
        24,
        16,
        25,
        16,
        26,
        27,
        28
      },
      order {
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 3,
        lbottom 17,
        right 6,
        rtop 18,
        rbottom 4,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { 12418, 10, -4 },
              { 24675, 10, -4 },
              { -25674, 10, -4 },
              { 12036, 10, -4 },
              { -12597, 10, -4 },
              { -755, 10, -4 },
              { 24948, 10, -4 },
              { 35807, 10, -4 },
              { -2703, 10, -3 },
              { -36858, 10, -4 },
              { 36838, 10, -4 },
              { 47698, 10, -4 },
              { -39569, 10, -4 },
              { -49397, 10, -4 },
              { 48212, 10, -4 },
              { -50752, 10, -4 },
              { -12717, 10, -4 },
              { -345, 10, -4 },
              { 1646, 10, -3 },
              { 35552, 10, -4 },
              { -18656, 10, -4 },
              { -35996, 10, -4 },
              { 37271, 10, -4 },
              { 56555, 10, -4 },
              { -40639, 10, -4 },
              { -58107, 10, -4 },
              { 57475, 10, -4 },
              { -60517, 10, -4 }
            },
            y {
              { -22212, 10, -4 },
              { -263, 10, -3 },
              { -2931, 10, -4 },
              { -10186, 10, -4 },
              { -913, 10, -3 },
              { -2711, 10, -4 },
              { 10786, 10, -4 },
              { -923, 10, -3 },
              { 10888, 10, -4 },
              { -10803, 10, -4 },
              { 17895, 10, -4 },
              { -212, 10, -3 },
              { 16835, 10, -4 },
              { -4856, 10, -4 },
              { 11442, 10, -4 },
              { 8963, 10, -4 },
              { -19768, 10, -4 },
              { 7728, 10, -4 },
              { 16088, 10, -4 },
              { -19771, 10, -4 },
              { 17395, 10, -4 },
              { -21588, 10, -4 },
              { 28432, 10, -4 },
              { -7141, 10, -4 },
              { 27588, 10, -4 },
              { -10982, 10, -4 },
              { 16972, 10, -4 },
              { 13592, 10, -4 }
            },
            z {
              { 4798, 10, -4 },
              { 706, 10, -4 },
              { 599, 10, -4 },
              { 2441, 10, -4 },
              { 2067, 10, -4 },
              { 901, 10, -4 },
              { 3962, 10, -4 },
              { -4111, 10, -4 },
              { 1936, 10, -4 },
              { -2144, 10, -4 },
              { 2332, 10, -4 },
              { -5739, 10, -4 },
              { 531, 10, -4 },
              { -3549, 10, -4 },
              { -2517, 10, -4 },
              { -2212, 10, -4 },
              { 4344, 10, -4 },
              { -1918, 10, -4 },
              { 8147, 10, -4 },
              { -6708, 10, -4 },
              { 4283, 10, -4 },
              { -3234, 10, -4 },
              { 4928, 10, -4 },
              { -9521, 10, -4 },
              { 162, 10, -3 },
              { -5685, 10, -4 },
              { -3766, 10, -4 },
              { -3293, 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 "0009BB4000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 504547, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 15223, 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 {
                  "10014705 185 18260261920305126797",
                  "10498660 4 18408317761733006333",
                  "11471102 20 18413392038439433326",
                  "12107183 9 17690842255228272203",
                  "12596602 18 14201405988140694996",
                  "12730499 353 18336555961887071338",
                  "12916748 109 18409172129316723619",
                  "13081056 2 18411700997481424573",
                  "13533116 47 17313656049908917019",
                  "14251764 18 18187358844969966080",
                  "14252887 29 11242243035737934384",
                  "14415576 193 18411983550579218742",
                  "14528608 73 18411133653992516661",
                  "15196674 1 18411418410108288193",
                  "15239154 128 18410293597054920821",
                  "17834072 33 18272367585627630663",
                  "17834072 8 18272660034820665716",
                  "17959699 21 18411982455273095369",
                  "18186145 218 18334008384986896134",
                  "193927 3 11383823918189110397",
                  "200 152 17847061082167049617",
                  "20300324 65 18272931635614821453",
                  "20432913 95 9151174272311759157",
                  "20645477 56 18261675887957931677",
                  "20645477 70 18060145297664626678",
                  "212847 35 18261111872773597060",
                  "21652331 79 18408602548255959829",
                  "221357 26 18202001018851088729",
                  "22289505 5 18343582906862435316",
                  "22854114 59 18040714770631979853",
                  "23402539 116 18271802436497908102",
                  "23402655 69 18272653458903955908",
                  "23557571 272 18201445796018086509",
                  "23559900 14 18200027322612609690",
                  "245318 6 16954520595491708468",
                  "2916195 48 18199741600371932816",
                  "29717793 49 17131840837114860420",
                  "34797466 226 17704080632724571517",
                  "351380 180 18412824698565465212",
                  "351380 3 11384118535422926908",
                  "3545911 37 18335704931818866599",
                  "4028521 119 18408037395015801781",
                  "4214541 1 18413108355480410349",
                  "474 4 17967818279197263020",
                  "495365 180 17560793390601358856",
                  "4990 188 18131075922142808422",
                  "5104073 3 18335139769688393355",
                  "5281201 14 18202009802306667956",
                  "542803 24 17675926495149818221",
                  "633830 44 18408600383592345470",
                  "7495541 125 16701735067956285570",
                  "77779 3 18413108351090478047"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 3234, 10, -1 },
                  { 122, 10, -1 },
                  { 178, 10, -2 },
                  { 69, 10, -2 },
                  { 248, 10, -2 },
                  { 12, 10, -2 },
                  { 1, 10, -2 },
                  { 353, 10, -2 },
                  { 198, 10, -2 },
                  { -29, 10, -2 },
                  { -16, 10, -2 },
                  { -13, 10, -2 },
                  { -2, 10, -2 },
                  { 5, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 695515, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1778, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              8,
              7,
              4,
              5,
              3,
              2,
              9,
              6
            }
          }
        }
      }
    },
    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 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 0.09",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 0.03",
          "4 0.47",
          "5 -0.18",
          "6 -0.14",
          "7 -0.15",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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 {
          "3",
          "1 1 acceptor",
          "6 2 7 8 11 12 15 rings",
          "6 3 9 10 13 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}