PC-Compounds ::= {
  {
    id {
      id cid 11993489
    },
    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
      },
      element {
        s,
        s,
        o,
        n,
        n,
        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,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        6,
        9,
        8,
        13,
        14,
        7,
        9,
        9,
        14,
        20,
        7,
        8,
        10,
        11,
        16,
        17,
        18,
        12,
        19,
        13,
        21,
        22,
        15,
        23,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -2064, 10, -4 },
              { 31465, 10, -4 },
              { -42685, 10, -4 },
              { -12407, 10, -4 },
              { -27771, 10, -4 },
              { 8597, 10, -4 },
              { 1332, 10, -4 },
              { 22678, 10, -4 },
              { -15336, 10, -4 },
              { 6811, 10, -4 },
              { 30872, 10, -4 },
              { 44543, 10, -4 },
              { 46279, 10, -4 },
              { -40479, 10, -4 },
              { -51834, 10, -4 },
              { -1203, 10, -4 },
              { 12625, 10, -4 },
              { 133, 10, -2 },
              { 2732, 10, -3 },
              { -2766, 10, -3 },
              { 52692, 10, -4 },
              { 55538, 10, -4 },
              { -51898, 10, -4 },
              { -61354, 10, -4 },
              { -50627, 10, -4 }
            },
            y {
              { -13603, 10, -4 },
              { -3124, 10, -4 },
              { 9866, 10, -4 },
              { 10087, 10, -4 },
              { -8471, 10, -4 },
              { -184, 10, -4 },
              { 11524, 10, -4 },
              { -1932, 10, -4 },
              { -2728, 10, -4 },
              { 25255, 10, -4 },
              { -2869, 10, -4 },
              { -4593, 10, -4 },
              { -4904, 10, -4 },
              { -22, 10, -2 },
              { -12125, 10, -4 },
              { 32705, 10, -4 },
              { 27047, 10, -4 },
              { 269, 10, -2 },
              { -2349, 10, -4 },
              { -18642, 10, -4 },
              { -5553, 10, -4 },
              { -6091, 10, -4 },
              { -17555, 10, -4 },
              { -6883, 10, -4 },
              { -19203, 10, -4 }
            },
            z {
              { -291, 10, -4 },
              { 14267, 10, -4 },
              { 197, 10, -4 },
              { -14, 10, -4 },
              { -59, 10, -4 },
              { -258, 10, -4 },
              { -106, 10, -4 },
              { -381, 10, -4 },
              { -99, 10, -4 },
              { -28, 10, -4 },
              { -11415, 10, -4 },
              { -7795, 10, -4 },
              { 5866, 10, -4 },
              { 82, 10, -4 },
              { 34, 10, -4 },
              { -401, 10, -4 },
              { 9072, 10, -4 },
              { -869, 10, -3 },
              { -21635, 10, -4 },
              { -159, 10, -4 },
              { -14852, 10, -4 },
              { 11316, 10, -4 },
              { -9456, 10, -4 },
              { 1236, 10, -4 },
              { 8283, 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 "00B7019100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 223242, 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 { 20297, 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 {
                  "10130415 120 18260547839855382024",
                  "11401426 45 18342172258986702215",
                  "11543360 7 15791736342538654307",
                  "12032990 46 18341898480290640671",
                  "12236239 1 17821446838128190858",
                  "124424 183 18113619001951380315",
                  "13675066 3 17775002414424331275",
                  "13690532 89 18410857676584643551",
                  "13760787 19 17167866382590633659",
                  "13760787 5 17530969076909087303",
                  "13862211 1 18410569595916998879",
                  "14115302 16 17603874433230493810",
                  "14252887 29 17988650683307170182",
                  "14911166 2 18335140912176157975",
                  "14993402 34 18408889541975229110",
                  "15342168 16 15983671529643703640",
                  "15848700 24 18342736325468116244",
                  "17804303 29 18408886261084419125",
                  "18186145 218 18040991882048524845",
                  "18222031 100 18342734139335030791",
                  "187816 3 17968100819615981010",
                  "19141452 34 17704351095547677119",
                  "200 152 17022619754484751154",
                  "20028762 73 18057322988908846095",
                  "20281475 54 18040991834825152515",
                  "20671657 1 18118409672718955053",
                  "21267235 1 18410583889393852799",
                  "221490 88 18119818160114932883",
                  "22854114 59 16917345931167112546",
                  "23402539 116 18342731901699358750",
                  "23402655 69 10881670326449141123",
                  "23532345 42 18342170072769266360",
                  "23557571 272 18200319819007820820",
                  "23559900 14 18341617014763844238",
                  "4047638 21 12685093691978529870",
                  "4072396 5 18264475226723315643",
                  "42 15 16989130859222110591",
                  "449060 50 16917061196336474730",
                  "465052 167 18334302006384873155",
                  "5104073 3 18339365266331654577",
                  "5374978 207 18409442597014986776",
                  "537710 114 18186240623773746906",
                  "68521 5 18336548213792455948",
                  "69090 78 17132108052541848086",
                  "7164475 11 17750509573297967868",
                  "7364860 26 18127692845018250400",
                  "7495541 125 17677340531780861715",
                  "81228 2 18196107559522746816",
                  "8863177 126 17752499917278722795"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 30056, 10, -2 },
                  { 979, 10, -2 },
                  { 158, 10, -2 },
                  { 93, 10, -2 },
                  { 614, 10, -2 },
                  { 102, 10, -2 },
                  { -1, 10, -1 },
                  { -328, 10, -2 },
                  { -7, 10, -2 },
                  { 5, 10, -1 },
                  { 0, 10, 0 },
                  { -109, 10, -2 },
                  { -12, 10, -2 },
                  { -2, 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 { 611036, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1771, 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 "2012.02.08"
            },
            value ivec {
              1,
              11,
              15,
              10,
              13,
              12,
              4,
              14,
              16,
              8,
              6,
              9,
              5,
              7,
              3,
              2
            }
          }
        }
      }
    },
    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 -0.08",
          "10 0.18",
          "11 -0.15",
          "12 -0.15",
          "13 -0.11",
          "14 0.57",
          "15 0.06",
          "19 0.15",
          "2 -0.08",
          "20 0.37",
          "21 0.15",
          "22 0.15",
          "3 -0.57",
          "4 -0.57",
          "5 -0.49",
          "6 0.04",
          "7 0.05",
          "8 0.04",
          "9 0.44"
        }
      },
      {
        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 {
          "4",
          "1 3 acceptor",
          "1 5 donor",
          "5 1 4 6 7 9 rings",
          "5 2 8 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 3
    }
  }
}