PC-Compounds ::= {
  {
    id {
      id cid 68071
    },
    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
      },
      element {
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        5,
        10,
        9,
        11,
        30,
        16,
        31,
        6,
        8,
        20,
        9,
        21,
        22,
        9,
        10,
        11,
        13,
        14,
        12,
        15,
        16,
        23,
        17,
        24,
        18,
        25,
        16,
        26,
        19,
        27,
        19,
        28,
        29
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 8,
        below 20,
        parity clockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -2534, 10, -4 },
              { 13306, 10, -4 },
              { 37227, 10, -4 },
              { 40603, 10, -4 },
              { -10082, 10, -4 },
              { -6225, 10, -4 },
              { 17006, 10, -4 },
              { -24816, 10, -4 },
              { 8497, 10, -4 },
              { 11015, 10, -4 },
              { 30895, 10, -4 },
              { 18972, 10, -4 },
              { -34074, 10, -4 },
              { -29121, 10, -4 },
              { 38786, 10, -4 },
              { 32846, 10, -4 },
              { -47647, 10, -4 },
              { -42695, 10, -4 },
              { -51958, 10, -4 },
              { -7979, 10, -4 },
              { -1184, 10, -3 },
              { -8074, 10, -4 },
              { 14382, 10, -4 },
              { -3084, 10, -3 },
              { -22131, 10, -4 },
              { 49608, 10, -4 },
              { -54861, 10, -4 },
              { -46058, 10, -4 },
              { -62528, 10, -4 },
              { 46831, 10, -4 },
              { 49939, 10, -4 }
            },
            y {
              { -8393, 10, -4 },
              { 29414, 10, -4 },
              { 19496, 10, -4 },
              { -27803, 10, -4 },
              { 2935, 10, -4 },
              { 15557, 10, -4 },
              { 6192, 10, -4 },
              { -157, 10, -4 },
              { 18152, 10, -4 },
              { -6436, 10, -4 },
              { 7437, 10, -4 },
              { -17871, 10, -4 },
              { 5117, 10, -4 },
              { -8274, 10, -4 },
              { -4025, 10, -4 },
              { -16651, 10, -4 },
              { 2273, 10, -4 },
              { -11118, 10, -4 },
              { -5845, 10, -4 },
              { 4142, 10, -4 },
              { 24195, 10, -4 },
              { 14502, 10, -4 },
              { -27726, 10, -4 },
              { 11472, 10, -4 },
              { -12398, 10, -4 },
              { -3162, 10, -4 },
              { 6385, 10, -4 },
              { -17413, 10, -4 },
              { -8052, 10, -4 },
              { 18134, 10, -4 },
              { -25124, 10, -4 }
            },
            z {
              { -1084, 10, -4 },
              { -2756, 10, -4 },
              { 24, 10, -4 },
              { 2241, 10, -4 },
              { 3493, 10, -4 },
              { -4195, 10, -4 },
              { -63, 10, -3 },
              { 1872, 10, -4 },
              { -2321, 10, -4 },
              { -331, 10, -4 },
              { 225, 10, -4 },
              { 487, 10, -4 },
              { 1087, 10, -3 },
              { -8619, 10, -4 },
              { 1247, 10, -4 },
              { 1328, 10, -4 },
              { 9377, 10, -4 },
              { -10113, 10, -4 },
              { -1115, 10, -4 },
              { 14225, 10, -4 },
              { -465, 10, -4 },
              { -1495, 10, -3 },
              { 576, 10, -4 },
              { 19071, 10, -4 },
              { -15843, 10, -4 },
              { 191, 10, -3 },
              { 16377, 10, -4 },
              { -183, 10, -2 },
              { -2284, 10, -4 },
              { 71, 10, -3 },
              { 2741, 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 "000109E700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 553122, 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 { 35552, 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 18060416937271496799",
                  "10411042 1 18265332794796964970",
                  "10616163 171 18129100211544056047",
                  "10622 236 17986363742409537639",
                  "10967382 1 18409729603651040068",
                  "11471102 20 18335982051187244116",
                  "12107183 9 17911248213096640289",
                  "12236239 1 17989489631974372219",
                  "12553582 1 18264483997015294738",
                  "12670546 56 17917708020077504793",
                  "13134695 92 18407759244027429765",
                  "13140716 1 18049721021010613648",
                  "13167823 11 18272933830069114983",
                  "13533116 47 18342174509987545243",
                  "13544653 18 18260551086797858335",
                  "13862211 1 18408601432070891058",
                  "14251717 144 18410008866271278390",
                  "14576447 43 18199459051405374351",
                  "14739800 52 17131538548863901248",
                  "14790565 3 17975984477102320540",
                  "15042514 8 17545037105249465834",
                  "15196674 1 18410292480395039873",
                  "15375462 189 18272653463003874441",
                  "15442244 35 18340772546240577905",
                  "15536298 74 18343584053096125944",
                  "15848700 24 18335700520734472838",
                  "15848702 151 18341333305855643271",
                  "16945 1 18335706095554842588",
                  "17357779 13 17895181204356950469",
                  "17492 89 18341050834605503111",
                  "17818456 19 17844542006628848713",
                  "1813 80 18338812103928056142",
                  "18186145 218 17313104138015943603",
                  "19422 9 18201719548469752831",
                  "200 152 18272083929440399773",
                  "20281475 54 18343014497741687151",
                  "20645477 70 18260824916806816939",
                  "21065198 48 18273500074452031753",
                  "21267235 1 18412271609719993878",
                  "21641784 216 17822872878892589244",
                  "221490 88 18190466145759810555",
                  "22182313 1 18189033353317809100",
                  "2255824 54 18339083816549811980",
                  "22646028 1 18202281416307543963",
                  "22646028 28 18272086098024682183",
                  "23402539 116 18339356353599404682",
                  "23559900 14 18410008874903476154",
                  "2748010 2 18264193722024790308",
                  "2871803 45 18113897117778492170",
                  "33824 294 18336262431406061376",
                  "474 4 18193556889814141057",
                  "5104073 3 18343306959603347059",
                  "5281201 14 17676486138031143701",
                  "573450 72 17704072885210009851",
                  "602551 16 15410324585221225717",
                  "7064713 232 17632574899319459867",
                  "7364860 26 18340205292819661656",
                  "7970288 3 18264202513327895579",
                  "8272917 22 18410579512816663301",
                  "83771 10 18410292467246186035",
                  "84936 182 17841995786522367857",
                  "9709674 26 18262241122538964787",
                  "9971528 1 18411134736255885184",
                  "9981440 41 17476347783178444321"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36753, 10, -2 },
                  { 967, 10, -2 },
                  { 232, 10, -2 },
                  { 84, 10, -2 },
                  { 657, 10, -2 },
                  { 39, 10, -2 },
                  { -2, 10, -2 },
                  { -329, 10, -2 },
                  { -7, 10, -1 },
                  { -299, 10, -2 },
                  { 19, 10, -2 },
                  { 81, 10, -2 },
                  { -3, 10, -2 },
                  { -83, 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 { 815389, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1954, 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,
              2,
              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 {
          "28",
          "1 -0.36",
          "10 0.08",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.53",
          "30 0.45",
          "31 0.45",
          "4 -0.53",
          "5 0.42",
          "6 0.06",
          "7 0.09",
          "8 -0.14",
          "9 0.42"
        }
      },
      {
        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 { 16, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "6 1 5 6 7 9 10 rings",
          "6 7 10 11 12 15 16 rings",
          "6 8 13 14 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 21
    }
  }
}