PC-Compounds ::= {
  {
    id {
      id cid 53239963
    },
    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,
        33
      },
      element {
        o,
        o,
        n,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        14,
        15,
        33,
        12,
        14,
        27,
        5,
        7,
        9,
        6,
        21,
        22,
        8,
        23,
        24,
        8,
        11,
        13,
        10,
        14,
        12,
        17,
        16,
        25,
        18,
        15,
        26,
        16,
        28,
        19,
        29,
        20,
        30,
        20,
        31,
        32
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop 5,
        lbottom 7,
        right 9,
        rtop 10,
        rbottom 14,
        parity any,
        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,
          33
        },
        conformers {
          {
            x {
              { -1254, 10, -4 },
              { -57035, 10, -4 },
              { 22105, 10, -4 },
              { -2245, 10, -4 },
              { -2628, 10, -4 },
              { -17118, 10, -4 },
              { -16032, 10, -4 },
              { -24599, 10, -4 },
              { 8822, 10, -4 },
              { 22748, 10, -4 },
              { -21129, 10, -4 },
              { 30387, 10, -4 },
              { -3837, 10, -3 },
              { 8599, 10, -4 },
              { -43555, 10, -4 },
              { -34989, 10, -4 },
              { 28844, 10, -4 },
              { 44195, 10, -4 },
              { 42826, 10, -4 },
              { 50427, 10, -4 },
              { 3877, 10, -4 },
              { 119, 10, -4 },
              { -20752, 10, -4 },
              { -17983, 10, -4 },
              { -16872, 10, -4 },
              { -44961, 10, -4 },
              { 25601, 10, -4 },
              { -39126, 10, -4 },
              { 23424, 10, -4 },
              { 50035, 10, -4 },
              { 4792, 10, -3 },
              { 61278, 10, -4 },
              { -58878, 10, -4 }
            },
            y {
              { -23758, 10, -4 },
              { -4467, 10, -4 },
              { -20228, 10, -4 },
              { 5861, 10, -4 },
              { 20938, 10, -4 },
              { 24928, 10, -4 },
              { 1066, 10, -4 },
              { 12039, 10, -4 },
              { -1622, 10, -4 },
              { 2729, 10, -4 },
              { -11805, 10, -4 },
              { -8958, 10, -4 },
              { 10373, 10, -4 },
              { -16614, 10, -4 },
              { -2539, 10, -4 },
              { -13556, 10, -4 },
              { 15121, 10, -4 },
              { -8768, 10, -4 },
              { 15545, 10, -4 },
              { 3715, 10, -4 },
              { 25587, 10, -4 },
              { 24546, 10, -4 },
              { 32538, 10, -4 },
              { 28672, 10, -4 },
              { -19714, 10, -4 },
              { 18924, 10, -4 },
              { -29723, 10, -4 },
              { -23459, 10, -4 },
              { 24442, 10, -4 },
              { -17883, 10, -4 },
              { 25136, 10, -4 },
              { 4329, 10, -4 },
              { -13984, 10, -4 }
            },
            z {
              { 835, 10, -4 },
              { 23, 10, -3 },
              { 921, 10, -4 },
              { -692, 10, -4 },
              { -1113, 10, -4 },
              { 2097, 10, -4 },
              { -601, 10, -4 },
              { 675, 10, -4 },
              { -183, 10, -4 },
              { -25, 10, -3 },
              { -1649, 10, -4 },
              { 437, 10, -4 },
              { 1018, 10, -4 },
              { 583, 10, -4 },
              { -56, 10, -4 },
              { -1377, 10, -4 },
              { -811, 10, -4 },
              { 586, 10, -4 },
              { -671, 10, -4 },
              { 2, 10, -3 },
              { 6347, 10, -4 },
              { -11096, 10, -4 },
              { -4878, 10, -4 },
              { 12356, 10, -4 },
              { -7658, 10, -4 },
              { 2138, 10, -4 },
              { 1447, 10, -4 },
              { -3169, 10, -4 },
              { -1541, 10, -4 },
              { 1117, 10, -4 },
              { -1146, 10, -4 },
              { 103, 10, -4 },
              { -564, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032C609B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 998481, 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 { 3569, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 18336817706981445288",
                  "10090160 65 18187361051586487758",
                  "10498660 4 18409446951389398132",
                  "10616163 171 18412827966988130775",
                  "10906281 52 18338817657995866057",
                  "10967382 1 18410574006631568876",
                  "1100329 8 18194120939252303177",
                  "11132069 177 18411976970763193784",
                  "11578080 2 16953087618006734430",
                  "11806522 49 18408886239182373269",
                  "12107183 9 17690844458293294009",
                  "12236239 1 17989208153203821671",
                  "12403259 226 18264202513981107108",
                  "12403260 363 18408881802971656536",
                  "12838862 33 18339059575796669149",
                  "13140716 1 18122062275762237553",
                  "13224815 77 18409729538799327688",
                  "13533116 47 17313374587732757738",
                  "13583140 156 16443345416065794840",
                  "13862211 1 18410569608685596367",
                  "14178342 30 18051118199746859808",
                  "14223421 5 18266741277085254909",
                  "14787075 74 18410009978789055899",
                  "14790565 3 18412270532063173193",
                  "15196674 1 18410573955102543309",
                  "15442244 35 18121779431192366082",
                  "15536298 74 18341896273057297654",
                  "15927050 60 17333935747098244413",
                  "16945 1 18050003290165474444",
                  "17349148 13 18040152924590713536",
                  "17492 89 18265894657454039875",
                  "19591789 44 18267584795824818435",
                  "200 152 18343016692559594181",
                  "20510252 161 18271527507051629409",
                  "21267235 1 18410864247715911823",
                  "21421861 104 17970907756584473099",
                  "21652331 79 18410573993905071964",
                  "221490 88 18338243652543898002",
                  "23402539 116 18342169007490880494",
                  "23557571 272 18202291268635720396",
                  "23559900 14 18125434220580412622",
                  "26918003 58 17967533493069740675",
                  "2871803 45 18408601444127176157",
                  "335352 9 18410855442990491084",
                  "34797466 226 16486699180839371776",
                  "34934 24 18410851045582315567",
                  "350125 39 18410292489322688548",
                  "3545911 37 18410013243106710108",
                  "4214541 1 18339079293838531276",
                  "4409770 3 16167489678645219318",
                  "474 4 17749395914063879444",
                  "474229 33 18410855477387412102",
                  "5104073 3 18338798909777902208",
                  "5283173 99 17969772004635057229",
                  "537710 114 18410296942623551861",
                  "5486654 2 18410859901187656094",
                  "58051976 378 18341330011515227764",
                  "59755656 215 18410860932497174806",
                  "6333272 397 18408603665136964608",
                  "69090 78 18411698803053771178",
                  "7097593 13 17393593688732126802",
                  "7364860 26 18269838606174055622",
                  "77779 3 18411983542068398804",
                  "9709674 26 18339367370217042142"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39487, 10, -2 },
                  { 98, 10, -1 },
                  { 234, 10, -2 },
                  { 61, 10, -2 },
                  { 61, 10, -2 },
                  { 18, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 10, -2 },
                  { -4, 10, -2 },
                  { -4, 10, -2 },
                  { -6, 10, -2 },
                  { -1, 10, -2 },
                  { 3, 10, -2 },
                  { -21, 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 { 902074, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 207, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.04.04"
            },
            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 {
          "29",
          "1 -0.57",
          "10 0.03",
          "11 -0.15",
          "12 0.12",
          "13 -0.15",
          "14 0.62",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "25 0.15",
          "26 0.15",
          "27 0.37",
          "28 0.15",
          "29 0.15",
          "3 -0.55",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.45",
          "4 -0.17",
          "5 0.14",
          "6 0.14",
          "7 0.03",
          "8 -0.14",
          "9 -0.01"
        }
      },
      {
        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 { 6, 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 donor",
          "1 3 donor",
          "5 3 9 10 12 14 rings",
          "5 4 5 6 7 8 rings",
          "6 10 12 17 18 19 20 rings",
          "6 7 8 11 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 82
    }
  }
}