PC-Compounds ::= {
  {
    id {
      id cid 69883959
    },
    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
      },
      element {
        o,
        n,
        n,
        c,
        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,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        9,
        5,
        9,
        20,
        12,
        15,
        5,
        6,
        10,
        7,
        9,
        17,
        18,
        8,
        19,
        11,
        12,
        11,
        21,
        22,
        13,
        14,
        23,
        16,
        24,
        16,
        25,
        26
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 50879, 10, -4 },
              { 275, 10, -2 },
              { -26997, 10, -4 },
              { 2114, 10, -3 },
              { 16626, 10, -4 },
              { 36094, 10, -4 },
              { 3219, 10, -4 },
              { -5914, 10, -4 },
              { 39576, 10, -4 },
              { 12177, 10, -4 },
              { -1476, 10, -4 },
              { -20114, 10, -4 },
              { -25868, 10, -4 },
              { -39566, 10, -4 },
              { -40289, 10, -4 },
              { -46988, 10, -4 },
              { 40132, 10, -4 },
              { 39965, 10, -4 },
              { 35, 10, -4 },
              { 26652, 10, -4 },
              { 15561, 10, -4 },
              { -8627, 10, -4 },
              { -20055, 10, -4 },
              { -44454, 10, -4 },
              { -4562, 10, -3 },
              { -57677, 10, -4 }
            },
            y {
              { 10323, 10, -4 },
              { 1275, 10, -3 },
              { -7144, 10, -4 },
              { -8491, 10, -4 },
              { 4341, 10, -4 },
              { -8678, 10, -4 },
              { 755, 10, -3 },
              { -271, 10, -3 },
              { 5845, 10, -4 },
              { -18701, 10, -4 },
              { -15723, 10, -4 },
              { 49, 10, -4 },
              { 9436, 10, -4 },
              { 11577, 10, -4 },
              { -4791, 10, -4 },
              { 4368, 10, -4 },
              { -11163, 10, -4 },
              { -15316, 10, -4 },
              { 17644, 10, -4 },
              { 22578, 10, -4 },
              { -28733, 10, -4 },
              { -23684, 10, -4 },
              { 1501, 10, -3 },
              { 18841, 10, -4 },
              { -10667, 10, -4 },
              { 587, 10, -3 }
            },
            z {
              { -2737, 10, -4 },
              { -3089, 10, -4 },
              { -8795, 10, -4 },
              { 1978, 10, -4 },
              { -1004, 10, -4 },
              { 188, 10, -3 },
              { -1633, 10, -4 },
              { 868, 10, -4 },
              { -1576, 10, -4 },
              { 4466, 10, -4 },
              { 3892, 10, -4 },
              { 351, 10, -4 },
              { 8763, 10, -4 },
              { 7722, 10, -4 },
              { -9519, 10, -4 },
              { -1568, 10, -4 },
              { 11728, 10, -4 },
              { -5893, 10, -4 },
              { -4032, 10, -4 },
              { -5397, 10, -4 },
              { 6806, 10, -4 },
              { 5874, 10, -4 },
              { 16038, 10, -4 },
              { 14146, 10, -4 },
              { -1692, 10, -3 },
              { -2551, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042A583700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 501321, 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 { 30538, 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 {
                  "10980938 120 18337106770020271898",
                  "11401426 45 18412539929343453328",
                  "11471102 20 18334293150135395782",
                  "11543360 7 16917065607231022716",
                  "11796584 16 15554175783026770476",
                  "12236239 1 18272087176277439389",
                  "12346645 44 18411702058427822707",
                  "12644460 14 17894907396023379146",
                  "13380535 76 18335422382884521978",
                  "13583140 156 15936403489583142881",
                  "13760787 19 18201998820354983679",
                  "13760787 5 18260264123095744302",
                  "14897335 6 18409166632012039098",
                  "15196674 1 18410012113245409651",
                  "15375358 24 17240202114642114025",
                  "15536298 74 18271246028064755270",
                  "15775835 57 18342178851724571761",
                  "16945 1 18186802439761051530",
                  "17834072 33 18201716271114073197",
                  "18186145 218 18335139773888453342",
                  "19026448 4 15430034331718390090",
                  "19422 9 18201999889448568351",
                  "200 152 18341888606793842887",
                  "20279233 1 16588027892280838867",
                  "20300324 65 17918274272828933161",
                  "204376 136 18040438814746533170",
                  "20645477 70 18188484675139895794",
                  "21267235 1 18341901774989765399",
                  "21499 59 18334857229401744663",
                  "21524375 3 18408603686295556282",
                  "22094290 60 15913332381558135585",
                  "22854114 59 18040718060645532693",
                  "231179 274 17531239552395431710",
                  "23402539 116 18131066043480767620",
                  "23402655 69 18341891862067972861",
                  "23557571 272 16128384761323553537",
                  "23559900 14 16702301239731108878",
                  "25 1 18334857220964667514",
                  "296302 2 18187083953328988815",
                  "34797466 226 16486693674944538456",
                  "4047638 21 18186804673407633578",
                  "449060 62 18408040702188014522",
                  "474 4 18333734645162103816",
                  "4990 188 17846224340975634430",
                  "5104073 3 18408603660330483691",
                  "57096353 35 18272362092665029151",
                  "633830 44 18410863126687210878",
                  "69090 78 18411697703431464630",
                  "77492 1 18272927185844190483",
                  "9981440 41 17405974632411846352"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 31344, 10, -2 },
                  { 928, 10, -2 },
                  { 149, 10, -2 },
                  { 83, 10, -2 },
                  { 22, 10, -2 },
                  { 34, 10, -2 },
                  { 0, 10, 0 },
                  { -287, 10, -2 },
                  { -91, 10, -2 },
                  { -63, 10, -2 },
                  { 16, 10, -2 },
                  { 57, 10, -2 },
                  { 1, 10, -2 },
                  { -86, 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 { 700284, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1673, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              1,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 0.31",
          "13 -0.15",
          "14 -0.15",
          "15 0.16",
          "16 -0.15",
          "19 0.15",
          "2 -0.55",
          "20 0.37",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "3 -0.62",
          "4 -0.14",
          "5 0.12",
          "6 0.2",
          "7 -0.15",
          "9 0.57"
        }
      },
      {
        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 { 14, 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 {
          "6",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "5 2 4 5 6 9 rings",
          "6 3 12 13 14 15 16 rings",
          "6 4 5 7 8 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}