PC-Compounds ::= {
  {
    id {
      id cid 56642828
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        16,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        12,
        13,
        14,
        14,
        14,
        15,
        11,
        13,
        8,
        15,
        26,
        18,
        17,
        22,
        18,
        31,
        32,
        12,
        14,
        15,
        16,
        23,
        24,
        25,
        18,
        19,
        20,
        27,
        21,
        28,
        22,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop -1,
        lbottom 7,
        right 18,
        rtop 17,
        rbottom 10,
        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,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { -23257, 10, -4 },
              { -25028, 10, -4 },
              { -45048, 10, -4 },
              { -41729, 10, -4 },
              { -7026, 10, -4 },
              { -44412, 10, -4 },
              { 2693, 10, -4 },
              { 15181, 10, -4 },
              { 49005, 10, -4 },
              { 24161, 10, -4 },
              { -337, 10, -2 },
              { -21428, 10, -4 },
              { -40088, 10, -4 },
              { -3632, 10, -3 },
              { -7986, 10, -4 },
              { -48695, 10, -4 },
              { 3879, 10, -3 },
              { 25481, 10, -4 },
              { 40425, 10, -4 },
              { 5338, 10, -3 },
              { 64149, 10, -4 },
              { 61451, 10, -4 },
              { -48331, 10, -4 },
              { -45605, 10, -4 },
              { -59119, 10, -4 },
              { 1512, 10, -4 },
              { 3212, 10, -3 },
              { 55086, 10, -4 },
              { 74331, 10, -4 },
              { 695, 10, -2 },
              { 32349, 10, -4 },
              { 1519, 10, -3 }
            },
            y {
              { 20521, 10, -4 },
              { -24078, 10, -4 },
              { -22127, 10, -4 },
              { -18923, 10, -4 },
              { -14172, 10, -4 },
              { 6683, 10, -4 },
              { 5457, 10, -4 },
              { 386, 10, -4 },
              { 10512, 10, -4 },
              { 21219, 10, -4 },
              { -2029, 10, -4 },
              { 362, 10, -3 },
              { 1884, 10, -3 },
              { -16339, 10, -4 },
              { -2605, 10, -4 },
              { 30857, 10, -4 },
              { 2372, 10, -4 },
              { 8043, 10, -4 },
              { -10603, 10, -4 },
              { -15539, 10, -4 },
              { -7465, 10, -4 },
              { 5368, 10, -4 },
              { 35567, 10, -4 },
              { 38205, 10, -4 },
              { 28199, 10, -4 },
              { 14979, 10, -4 },
              { -1701, 10, -3 },
              { -25659, 10, -4 },
              { -11103, 10, -4 },
              { 12064, 10, -4 },
              { 26715, 10, -4 },
              { 25757, 10, -4 }
            },
            z {
              { 4671, 10, -4 },
              { -2348, 10, -4 },
              { 5909, 10, -4 },
              { -15283, 10, -4 },
              { 7582, 10, -4 },
              { -734, 10, -4 },
              { 79, 10, -4 },
              { 1124, 10, -4 },
              { -436, 10, -3 },
              { -6834, 10, -4 },
              { -375, 10, -4 },
              { 2399, 10, -4 },
              { 1781, 10, -4 },
              { -2946, 10, -4 },
              { 3559, 10, -4 },
              { 2255, 10, -4 },
              { -874, 10, -4 },
              { -2191, 10, -4 },
              { 3705, 10, -4 },
              { 4778, 10, -4 },
              { 1287, 10, -4 },
              { -3186, 10, -4 },
              { 12132, 10, -4 },
              { -525, 10, -3 },
              { 217, 10, -4 },
              { -3142, 10, -4 },
              { 6463, 10, -4 },
              { 8327, 10, -4 },
              { 2044, 10, -4 },
              { -6034, 10, -4 },
              { -9244, 10, -4 },
              { -8005, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03604D0C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 47624, 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 { 40601, 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 {
                  "10411042 1 18123751113835416835",
                  "10595046 47 18336548317361781180",
                  "11315181 36 18259986002446274364",
                  "11405975 8 18413389838752001136",
                  "11545043 162 17988638605927387706",
                  "11796584 16 18201158763549152846",
                  "12107183 9 17904198131749351650",
                  "12236239 1 18333452023945966560",
                  "12403259 415 17917706933287119048",
                  "12616971 3 17530975669758097412",
                  "13073987 5 18335701667622674858",
                  "13167823 11 18409165528342568058",
                  "13583140 156 17346308285246851260",
                  "14347332 77 18340766052498043735",
                  "15183329 4 18113893845525050494",
                  "15196674 1 18408605859907437890",
                  "15250474 111 18335688434813462746",
                  "17093844 174 18341608200989864584",
                  "17492 89 18191589855016826947",
                  "17834072 33 18409450302159928720",
                  "17844677 252 18340211881383993768",
                  "17857418 61 18410569596217302446",
                  "18927931 339 18343306989494135223",
                  "19141452 34 18335422331413206868",
                  "19489759 90 18060416897936198664",
                  "200 152 18412545448402861026",
                  "20511986 3 18337941321437710512",
                  "21033648 29 17560783434561263960",
                  "21236236 1 18411418410107963371",
                  "21267235 1 18335989756780728787",
                  "21304303 282 16985762900561472177",
                  "21426921 1 18413108377345571961",
                  "21709351 56 18335136501197272572",
                  "220451 1 18335990787794172424",
                  "23081809 10 18113621188395585020",
                  "23402539 116 18410853256952623804",
                  "23557571 272 18131075939080194613",
                  "23559900 14 18271799142664674352",
                  "300161 21 18410852140746358488",
                  "3545911 37 18341614780674156801",
                  "4073 2 18114188553538730258",
                  "4214541 1 18410575076326585800",
                  "5104073 3 18409446994803230464",
                  "559249 180 18410853227025119578",
                  "573450 72 18410288095185750306",
                  "59755656 520 18336823088074163941",
                  "6327066 14 18118397338143002509",
                  "633830 44 17385730192265931752",
                  "67856867 119 18338517551372599252",
                  "7226269 152 17988362551115710321",
                  "7495541 125 17775281703542419504",
                  "9709674 26 18410865373324683294",
                  "9971528 1 18113336432064341244"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 404, 10, 0 },
                  { 1534, 10, -2 },
                  { 266, 10, -2 },
                  { 78, 10, -2 },
                  { 1559, 10, -2 },
                  { 4, 10, -2 },
                  { -8, 10, -2 },
                  { 28, 10, -2 },
                  { -4, 10, -1 },
                  { -43, 10, -1 },
                  { -1, 10, -1 },
                  { -23, 10, -2 },
                  { -15, 10, -2 },
                  { -129, 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 { 851541, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2289, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              14,
              2,
              16,
              9,
              15,
              17,
              7,
              18,
              6,
              5,
              11,
              12,
              21,
              4,
              20,
              10,
              19,
              3,
              13,
              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 {
          "29",
          "1 -0.08",
          "10 -0.85",
          "11 0.05",
          "12 -0.05",
          "13 0.2",
          "14 1.2",
          "15 0.71",
          "16 0.18",
          "17 0.4",
          "18 0.41",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 0.16",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.34",
          "30 0.15",
          "31 0.4",
          "32 0.4",
          "4 -0.34",
          "5 -0.57",
          "6 -0.57",
          "7 -0.37",
          "8 -0.51",
          "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 {
          "8",
          "1 10 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 9 acceptor",
          "3 8 10 18 cation",
          "5 1 6 11 12 13 rings",
          "6 9 17 19 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 4
    }
  }
}