PC-Compounds ::= {
  {
    id {
      id cid 5281805
    },
    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,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        8,
        17,
        14,
        16,
        11,
        17,
        12,
        21,
        31,
        7,
        10,
        13,
        12,
        16,
        10,
        11,
        12,
        14,
        18,
        22,
        15,
        15,
        23,
        19,
        24,
        25,
        26,
        27,
        20,
        28,
        21,
        29,
        21,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          29,
          30,
          31
        },
        conformers {
          {
            x {
              { 45255, 10, -4 },
              { -19325, 10, -4 },
              { 55294, 10, -4 },
              { -4933, 10, -4 },
              { -64167, 10, -4 },
              { 14441, 10, -4 },
              { -161, 10, -4 },
              { 36025, 10, -4 },
              { -23626, 10, -4 },
              { 22391, 10, -4 },
              { 41759, 10, -4 },
              { -9172, 10, -4 },
              { 20337, 10, -4 },
              { -27966, 10, -4 },
              { 34174, 10, -4 },
              { -5897, 10, -4 },
              { 57441, 10, -4 },
              { -32893, 10, -4 },
              { -41594, 10, -4 },
              { -4652, 10, -3 },
              { -50863, 10, -4 },
              { 18057, 10, -4 },
              { 1416, 10, -3 },
              { 3873, 10, -3 },
              { -354, 10, -4 },
              { 64051, 10, -4 },
              { 62381, 10, -4 },
              { -29719, 10, -4 },
              { -45, 10, -1 },
              { -53667, 10, -4 },
              { -69121, 10, -4 }
            },
            y {
              { -1154, 10, -4 },
              { 18481, 10, -4 },
              { -1388, 10, -4 },
              { -19612, 10, -4 },
              { 2975, 10, -4 },
              { 2383, 10, -4 },
              { 3711, 10, -4 },
              { 46, 10, -4 },
              { -5383, 10, -4 },
              { 1271, 10, -4 },
              { -89, 10, -4 },
              { -8142, 10, -4 },
              { 2242, 10, -4 },
              { 7833, 10, -4 },
              { 992, 10, -4 },
              { 15799, 10, -4 },
              { -2052, 10, -4 },
              { -15843, 10, -4 },
              { 10668, 10, -4 },
              { -12981, 10, -4 },
              { 244, 10, -4 },
              { 1346, 10, -4 },
              { 3098, 10, -4 },
              { 875, 10, -4 },
              { 25104, 10, -4 },
              { 6182, 10, -4 },
              { -11546, 10, -4 },
              { -26205, 10, -4 },
              { 20965, 10, -4 },
              { -21169, 10, -4 },
              { -5394, 10, -4 }
            },
            z {
              { -17044, 10, -4 },
              { -774, 10, -4 },
              { 4863, 10, -4 },
              { 1794, 10, -4 },
              { -2553, 10, -4 },
              { 2616, 10, -4 },
              { 1312, 10, -4 },
              { -7115, 10, -4 },
              { 266, 10, -4 },
              { -8841, 10, -4 },
              { 5394, 10, -4 },
              { 1225, 10, -4 },
              { 154, 10, -2 },
              { -697, 10, -4 },
              { 16868, 10, -4 },
              { 335, 10, -4 },
              { -9383, 10, -4 },
              { 282, 10, -4 },
              { -165, 10, -3 },
              { -667, 10, -4 },
              { -1631, 10, -4 },
              { -18792, 10, -4 },
              { 24316, 10, -4 },
              { 26705, 10, -4 },
              { 339, 10, -4 },
              { -12324, 10, -4 },
              { -11748, 10, -4 },
              { 1021, 10, -4 },
              { -2405, 10, -4 },
              { -646, 10, -4 },
              { -2393, 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 "0050980D00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 631236, 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 { 45856, 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 {
                  "10 15 17774989221023225002",
                  "11128504 68 17821732758137596740",
                  "11315181 36 18343588455485350216",
                  "11963148 33 18335695096566740763",
                  "12011746 2 18413384333289222933",
                  "12107183 9 16448383150542485080",
                  "12236239 1 17603584123405581688",
                  "12390115 104 18128261082677871537",
                  "12403259 415 18131343103131066232",
                  "12788726 201 18114177484954717465",
                  "13288520 33 18412546518076421621",
                  "13533116 47 17530956952464376714",
                  "13544592 145 17917993892757770042",
                  "13631057 29 16082511057554063323",
                  "13760787 19 17312821602103397691",
                  "13862211 1 18410006663538838755",
                  "14386348 63 17918276454508711358",
                  "14573314 32 17917715677529277292",
                  "15048467 5 16153425047903455861",
                  "15880784 105 16558462093435043919",
                  "16752209 62 18334287673735660443",
                  "17804303 29 18340201985937333097",
                  "17834072 33 17240483623762298186",
                  "17844677 252 16989130854737519200",
                  "18681886 176 18334013938944164212",
                  "19141452 34 17489584610607520983",
                  "200 152 16515398564659525389",
                  "20374829 77 18341612637580187783",
                  "20645477 70 16558755581566955726",
                  "21033648 29 17059761243911668369",
                  "21033650 10 17972060071104772636",
                  "21267235 1 18337957896101815803",
                  "221357 26 17275103907636696696",
                  "2215653 11 17846779598378897447",
                  "2297311 6 18342745108687000301",
                  "23035841 295 18407759222768539707",
                  "23175994 123 17275386521022314569",
                  "23366157 5 17608367943790250219",
                  "23402539 116 18411414033678902319",
                  "23536379 177 16008743598475602701",
                  "23557571 272 18201163160920710245",
                  "23559900 14 18342736372802758560",
                  "239999 70 17988644112624067342",
                  "26918003 58 16128657470039852143",
                  "29717793 49 17822292358206502606",
                  "300161 21 17458338658619112940",
                  "3004659 81 18260833709053265092",
                  "335352 9 18409728478971106061",
                  "34797466 226 18271254897562800524",
                  "3545911 37 18412825776945108879",
                  "474 4 16806740671120547876",
                  "5104073 3 18338519771965130929",
                  "542803 24 17385723595042937207",
                  "59755656 215 18343021064715385311",
                  "7495541 125 18131631210154284856",
                  "8272917 22 16515677797753024266"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40282, 10, -2 },
                  { 1313, 10, -2 },
                  { 136, 10, -2 },
                  { 111, 10, -2 },
                  { 3, 10, -2 },
                  { 7, 10, -2 },
                  { -13, 10, -2 },
                  { 101, 10, -2 },
                  { 22, 10, -1 },
                  { -156, 10, -2 },
                  { -1, 10, -2 },
                  { 175, 10, -2 },
                  { -1, 10, -2 },
                  { 3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 916487, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2088, 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 {
              2,
              3,
              4,
              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 -0.36",
          "10 -0.15",
          "11 0.08",
          "12 0.47",
          "13 -0.15",
          "14 0.08",
          "15 -0.15",
          "16 -0.07",
          "17 0.56",
          "18 -0.15",
          "19 -0.15",
          "2 -0.16",
          "20 -0.15",
          "21 0.08",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.45",
          "4 -0.57",
          "5 -0.53",
          "6 0.03",
          "7 -0.01",
          "8 0.08",
          "9 0.09"
        }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "5 1 3 8 11 17 rings",
          "6 2 7 9 12 14 16 rings",
          "6 6 8 10 11 13 15 rings",
          "6 9 14 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 5
    }
  }
}