PC-Compounds ::= {
  {
    id {
      id cid 11349
    },
    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,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        5,
        6,
        8,
        28,
        9,
        6,
        9,
        10,
        7,
        8,
        11,
        12,
        13,
        9,
        14,
        19,
        15,
        20,
        16,
        21,
        17,
        22,
        15,
        23,
        24,
        18,
        25,
        18,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          27,
          28
        },
        conformers {
          {
            x {
              { -2391, 10, -4 },
              { 8527, 10, -4 },
              { -19224, 10, -4 },
              { -22401, 10, -4 },
              { 5385, 10, -4 },
              { -16034, 10, -4 },
              { 1984, 10, -3 },
              { 5, 10, -2 },
              { -14199, 10, -4 },
              { -3635, 10, -3 },
              { -23591, 10, -4 },
              { 26733, 10, -4 },
              { 26648, 10, -4 },
              { -43887, 10, -4 },
              { -37523, 10, -4 },
              { 40419, 10, -4 },
              { 40333, 10, -4 },
              { 47217, 10, -4 },
              { -41486, 10, -4 },
              { -18715, 10, -4 },
              { 21569, 10, -4 },
              { 21417, 10, -4 },
              { -54737, 10, -4 },
              { -43427, 10, -4 },
              { 4578, 10, -3 },
              { 45629, 10, -4 },
              { 57873, 10, -4 },
              { 17869, 10, -4 }
            },
            y {
              { -10086, 10, -4 },
              { 2512, 10, -3 },
              { 27024, 10, -4 },
              { 3655, 10, -4 },
              { 1383, 10, -4 },
              { -8736, 10, -4 },
              { -1471, 10, -4 },
              { 13919, 10, -4 },
              { 15866, 10, -4 },
              { 4421, 10, -4 },
              { -20464, 10, -4 },
              { -2756, 10, -4 },
              { -2891, 10, -4 },
              { -7323, 10, -4 },
              { -19742, 10, -4 },
              { -5455, 10, -4 },
              { -5591, 10, -4 },
              { -6873, 10, -4 },
              { 13993, 10, -4 },
              { -30175, 10, -4 },
              { -1681, 10, -4 },
              { -1923, 10, -4 },
              { -6798, 10, -4 },
              { -28859, 10, -4 },
              { -6454, 10, -4 },
              { -6696, 10, -4 },
              { -8975, 10, -4 },
              { 22485, 10, -4 }
            },
            z {
              { -5, 10, -3 },
              { -166, 10, -4 },
              { -34, 10, -4 },
              { 18, 10, -4 },
              { 82, 10, -4 },
              { -18, 10, -4 },
              { 45, 10, -4 },
              { 29, 10, -4 },
              { 5, 10, -4 },
              { 49, 10, -4 },
              { -31, 10, -4 },
              { 12109, 10, -4 },
              { -12052, 10, -4 },
              { 42, 10, -4 },
              { 0, 10, 0 },
              { 12076, 10, -4 },
              { -12084, 10, -4 },
              { -19, 10, -4 },
              { 76, 10, -4 },
              { -63, 10, -4 },
              { 21617, 10, -4 },
              { -21536, 10, -4 },
              { 66, 10, -4 },
              { -7, 10, -4 },
              { 21468, 10, -4 },
              { -21501, 10, -4 },
              { -45, 10, -4 },
              { -164, 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 "00002C5500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 549805, 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 { 30474, 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 {
                  "10062212 137 18260546732065341811",
                  "10319926 262 18197474270341380834",
                  "10616163 171 18410295783045964686",
                  "10989021 7 18339080505135275337",
                  "11046707 91 18408885152782442195",
                  "11132069 177 18343022172911399163",
                  "11543360 7 15647336393894291051",
                  "12032990 46 18339646745371151559",
                  "12236239 1 17748827389332429034",
                  "12553582 1 18408323306635771995",
                  "12592029 89 14562798946167604800",
                  "13140716 1 18339364188167956899",
                  "13862211 1 18410570708814649463",
                  "14115302 16 17676492786419328426",
                  "14386348 63 17917714591250854158",
                  "15196674 1 18338517546866005157",
                  "15375462 189 18040712567261146259",
                  "15536298 74 18269273628468510913",
                  "15848700 24 18343578572797107679",
                  "16752209 62 18262225643312916283",
                  "16945 1 18410856534297338149",
                  "17804303 29 18413388748104257033",
                  "18222031 100 18271521009151245279",
                  "19049666 15 17630331831184486014",
                  "19141452 34 17774723151519769975",
                  "19862831 5 17603305959848857574",
                  "200 152 16588021295153030206",
                  "20028762 73 18057608879180599671",
                  "20510252 161 18200592492889757857",
                  "20871999 31 18409455760562364732",
                  "21029758 27 18187373138035934861",
                  "21033648 29 17060044926591168506",
                  "21065201 7 18341049602059937778",
                  "21267235 1 18337399322229601667",
                  "21634736 98 18261679293149767660",
                  "221490 88 18046634674527903915",
                  "2297311 6 18341906181520605846",
                  "2334 1 18050286161502376465",
                  "23366157 5 17898288557018561932",
                  "23402539 116 18341603807285760999",
                  "23557571 272 18200880582764736092",
                  "23559900 14 18199190590522345038",
                  "2748010 2 18194676188878086421",
                  "335352 9 18410856543214489693",
                  "43471831 8 18262796250866752010",
                  "474 4 17096664290936730548",
                  "5104073 3 18268999868097011995",
                  "573450 72 18188482476495961442",
                  "5902787 121 18337387248633031242",
                  "67856867 119 18115309007490552812",
                  "7364860 26 18127131007392709016",
                  "77492 1 17676211226091495266",
                  "81228 2 18340220586976559433",
                  "8809292 202 18334579087562339971",
                  "8863177 126 17607821796482244243",
                  "9709674 26 18048877687039007059"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35282, 10, -2 },
                  { 867, 10, -2 },
                  { 211, 10, -2 },
                  { 94, 10, -2 },
                  { 3, 10, 0 },
                  { 108, 10, -2 },
                  { 0, 10, 0 },
                  { -384, 10, -2 },
                  { 1, 10, -2 },
                  { -192, 10, -2 },
                  { -1, 10, -2 },
                  { 114, 10, -2 },
                  { -15, 10, -2 },
                  { 1, 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 { 787672, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1859, 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
            }
          }
        }
      }
    },
    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 -0.16",
          "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 -0.53",
          "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 0.45",
          "3 -0.57",
          "4 0.09",
          "5 0.05",
          "6 0.08",
          "7 0.03",
          "8 0.09",
          "9 0.47"
        }
      },
      {
        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 { 1, 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 {
          "6",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "6 1 4 5 6 8 9 rings",
          "6 4 6 10 11 14 15 rings",
          "6 7 12 13 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 2
    }
  }
}