PC-Compounds ::= {
  {
    id {
      id cid 5458714
    },
    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,
        34
      },
      element {
        o,
        o,
        o,
        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,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21
      },
      aid2 {
        8,
        13,
        9,
        27,
        11,
        14,
        31,
        15,
        32,
        19,
        33,
        22,
        34,
        9,
        10,
        23,
        11,
        24,
        14,
        16,
        12,
        13,
        15,
        17,
        20,
        18,
        21,
        25,
        19,
        26,
        19,
        28,
        22,
        29,
        22,
        30
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 10,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 11,
        bottom 8,
        below 24,
        parity counterclockwise,
        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,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 2043, 10, -4 },
              { -7846, 10, -4 },
              { 19067, 10, -4 },
              { -24506, 10, -4 },
              { 42698, 10, -4 },
              { 44554, 10, -4 },
              { -60167, 10, -4 },
              { -5329, 10, -4 },
              { -858, 10, -4 },
              { -20038, 10, -4 },
              { 13912, 10, -4 },
              { 22032, 10, -4 },
              { 15634, 10, -4 },
              { -28876, 10, -4 },
              { 3597, 10, -3 },
              { -24663, 10, -4 },
              { 23238, 10, -4 },
              { 43504, 10, -4 },
              { 37156, 10, -4 },
              { -42367, 10, -4 },
              { -38153, 10, -4 },
              { -47006, 10, -4 },
              { -344, 10, -3 },
              { -2284, 10, -4 },
              { -17921, 10, -4 },
              { 18268, 10, -4 },
              { -5285, 10, -4 },
              { 54353, 10, -4 },
              { -49277, 10, -4 },
              { -41703, 10, -4 },
              { -32025, 10, -4 },
              { 36508, 10, -4 },
              { 38557, 10, -4 },
              { -64827, 10, -4 }
            },
            y {
              { -9071, 10, -4 },
              { 26368, 10, -4 },
              { 2827, 10, -3 },
              { 741, 10, -4 },
              { 17526, 10, -4 },
              { -29879, 10, -4 },
              { -8652, 10, -4 },
              { 2477, 10, -4 },
              { 1503, 10, -3 },
              { -483, 10, -4 },
              { 17178, 10, -4 },
              { 4906, 10, -4 },
              { -7509, 10, -4 },
              { -1203, 10, -4 },
              { 5681, 10, -4 },
              { -2502, 10, -4 },
              { -19206, 10, -4 },
              { -6044, 10, -4 },
              { -18463, 10, -4 },
              { -3946, 10, -4 },
              { -5248, 10, -4 },
              { -597, 10, -3 },
              { 3805, 10, -4 },
              { 14245, 10, -4 },
              { -2108, 10, -4 },
              { -28877, 10, -4 },
              { 33961, 10, -4 },
              { -552, 10, -3 },
              { -4512, 10, -4 },
              { -6843, 10, -4 },
              { -139, 10, -4 },
              { 24971, 10, -4 },
              { -37535, 10, -4 },
              { -8778, 10, -4 }
            },
            z {
              { -145, 10, -3 },
              { 187, 10, -4 },
              { -145, 10, -3 },
              { 24134, 10, -4 },
              { -385, 10, -4 },
              { 771, 10, -4 },
              { -6056, 10, -4 },
              { 2864, 10, -4 },
              { -4649, 10, -4 },
              { 618, 10, -4 },
              { -2168, 10, -4 },
              { -1001, 10, -4 },
              { -873, 10, -4 },
              { 11376, 10, -4 },
              { -32, 10, -3 },
              { -12378, 10, -4 },
              { -414, 10, -4 },
              { 321, 10, -4 },
              { 226, 10, -4 },
              { 9133, 10, -4 },
              { -14622, 10, -4 },
              { -3866, 10, -4 },
              { 13605, 10, -4 },
              { -15487, 10, -4 },
              { -20888, 10, -4 },
              { -461, 10, -4 },
              { -5322, 10, -4 },
              { 823, 10, -4 },
              { 17509, 10, -4 },
              { -24767, 10, -4 },
              { 3024, 10, -3 },
              { -808, 10, -4 },
              { 614, 10, -4 },
              { 2481, 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 "00534B1A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 610332, 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 { 5586, 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 {
                  "10411042 1 18266456504365432206",
                  "10622 236 17915432043830491327",
                  "11471102 20 18408603694922271276",
                  "11796584 16 16298102077789168290",
                  "12107183 9 17983587295059510177",
                  "12236239 1 17918277580154126743",
                  "12363563 72 18262523585062643722",
                  "12553582 1 18411707560576555390",
                  "12596602 18 17346878966125770010",
                  "13134695 92 18409729573270180444",
                  "13140716 1 18051129491353394528",
                  "13533116 47 18272931648167641539",
                  "13544653 18 18334861584545743942",
                  "13862211 1 18337952295353893374",
                  "14386348 63 17749111114497417603",
                  "14739800 52 16629947945847908744",
                  "14790565 3 17904211669645433284",
                  "15196674 1 18410291372035073284",
                  "15375358 24 17894629287741709521",
                  "15375462 189 18131070445864379064",
                  "15848702 151 18412546492180173223",
                  "16945 1 18409453621995776644",
                  "17349148 13 17703790336238345807",
                  "17357779 13 18187356615001335509",
                  "1813 80 18271819964533814902",
                  "18222031 100 18272653420070240094",
                  "200 152 18343580750846491541",
                  "20028762 73 18201433649603849286",
                  "20511986 3 17988913488287794521",
                  "20645477 70 18334008397993318702",
                  "21065198 48 18059862748539494169",
                  "21267235 1 18412548682798312006",
                  "21285901 2 17894622647764436023",
                  "21641784 216 17969240974999834684",
                  "221357 26 18261099769619210469",
                  "221490 88 18335983056821313316",
                  "23175994 123 18040157314432503077",
                  "23559900 14 16950287303851516634",
                  "2748010 2 18265326210585466844",
                  "2871803 45 18114461171828645906",
                  "312423 11 18339654325993470030",
                  "33824 294 18409163350994349208",
                  "34797466 226 16371020610447824271",
                  "46194498 28 17676482912758767413",
                  "465052 167 18343023302314244911",
                  "474 4 18126563655182238032",
                  "5104073 3 18340486668706066289",
                  "5281201 14 17967249784499013973",
                  "5283173 99 17969491624690215293",
                  "602551 16 15267053804658301215",
                  "7288768 16 16193633273572710384",
                  "77492 1 17846787342584791921",
                  "7970288 3 18338513015328524094",
                  "9709674 26 18260550013035058673"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41166, 10, -2 },
                  { 1029, 10, -2 },
                  { 234, 10, -2 },
                  { 112, 10, -2 },
                  { 509, 10, -2 },
                  { 57, 10, -2 },
                  { -38, 10, -2 },
                  { -47, 10, -1 },
                  { 64, 10, -2 },
                  { -336, 10, -2 },
                  { 13, 10, -2 },
                  { 157, 10, -2 },
                  { -8, 10, -2 },
                  { -35, 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 { 916847, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2179, 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 "2012.02.08"
            },
            value ivec {
              1,
              9,
              10,
              5,
              3,
              8,
              7,
              11,
              6,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.36",
          "10 -0.14",
          "11 0.42",
          "12 0.09",
          "13 0.08",
          "14 0.08",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "25 0.15",
          "26 0.15",
          "27 0.4",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.45",
          "32 0.45",
          "33 0.45",
          "34 0.45",
          "4 -0.53",
          "5 -0.53",
          "6 -0.53",
          "7 -0.53",
          "8 0.42",
          "9 0.34"
        }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "1 7 donor",
          "6 1 8 9 11 12 13 rings",
          "6 10 14 16 20 21 22 rings",
          "6 12 13 15 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 693
    }
  }
}