PC-Compounds ::= {
  {
    id {
      id cid 6604789
    },
    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,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        o,
        o,
        n,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        13,
        14,
        10,
        11,
        12,
        7,
        13,
        36,
        17,
        18,
        21,
        7,
        8,
        9,
        24,
        10,
        25,
        11,
        26,
        27,
        12,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        15,
        16,
        18,
        17,
        19,
        20,
        37,
        22,
        38,
        23,
        39,
        40,
        41,
        42,
        23,
        43,
        44
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 10,
        bottom 6,
        below 25,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { -8601, 10, -4 },
              { 9886, 10, -4 },
              { -48322, 10, -4 },
              { -15687, 10, -4 },
              { 24525, 10, -4 },
              { -32368, 10, -4 },
              { -29658, 10, -4 },
              { -47075, 10, -4 },
              { -30904, 10, -4 },
              { -385, 10, -2 },
              { -56054, 10, -4 },
              { -40917, 10, -4 },
              { -6722, 10, -4 },
              { 7206, 10, -4 },
              { 16574, 10, -4 },
              { 29836, 10, -4 },
              { 34697, 10, -4 },
              { 13433, 10, -4 },
              { 38348, 10, -4 },
              { 47695, 10, -4 },
              { 25276, 10, -4 },
              { 51376, 10, -4 },
              { 55956, 10, -4 },
              { -25689, 10, -4 },
              { -32471, 10, -4 },
              { -48624, 10, -4 },
              { -4975, 10, -3 },
              { -32786, 10, -4 },
              { -20676, 10, -4 },
              { -43863, 10, -4 },
              { -32521, 10, -4 },
              { -63904, 10, -4 },
              { -61331, 10, -4 },
              { -3565, 10, -3 },
              { -47996, 10, -4 },
              { -12237, 10, -4 },
              { 438, 10, -3 },
              { 34999, 10, -4 },
              { 51323, 10, -4 },
              { 33223, 10, -4 },
              { 15733, 10, -4 },
              { 27447, 10, -4 },
              { 57986, 10, -4 },
              { 66112, 10, -4 }
            },
            y {
              { -15396, 10, -4 },
              { -2622, 10, -3 },
              { 92, 10, -4 },
              { -9496, 10, -4 },
              { 16601, 10, -4 },
              { 7404, 10, -4 },
              { -7168, 10, -4 },
              { 8118, 10, -4 },
              { 16589, 10, -4 },
              { -10638, 10, -4 },
              { 2937, 10, -4 },
              { 12292, 10, -4 },
              { -13341, 10, -4 },
              { -14922, 10, -4 },
              { -3717, 10, -4 },
              { -3855, 10, -4 },
              { 9134, 10, -4 },
              { 8802, 10, -4 },
              { -13635, 10, -4 },
              { 12847, 10, -4 },
              { 30659, 10, -4 },
              { -10065, 10, -4 },
              { 2978, 10, -4 },
              { 10614, 10, -4 },
              { -13737, 10, -4 },
              { 2094, 10, -4 },
              { 18456, 10, -4 },
              { 27005, 10, -4 },
              { 16134, 10, -4 },
              { -20016, 10, -4 },
              { -1255, 10, -3 },
              { 10284, 10, -4 },
              { -613, 10, -3 },
              { 10577, 10, -4 },
              { 20431, 10, -4 },
              { -7696, 10, -4 },
              { 12943, 10, -4 },
              { -23862, 10, -4 },
              { 22983, 10, -4 },
              { 32026, 10, -4 },
              { 33958, 10, -4 },
              { 36266, 10, -4 },
              { -17566, 10, -4 },
              { 5532, 10, -4 }
            },
            z {
              { -20917, 10, -4 },
              { 261, 10, -4 },
              { 12976, 10, -4 },
              { 689, 10, -4 },
              { -5763, 10, -4 },
              { -6236, 10, -4 },
              { -1992, 10, -4 },
              { -10679, 10, -4 },
              { 6027, 10, -4 },
              { 1016, 10, -3 },
              { 685, 10, -4 },
              { 1687, 10, -3 },
              { -9035, 10, -4 },
              { -3728, 10, -4 },
              { -3322, 10, -4 },
              { 1383, 10, -4 },
              { -257, 10, -4 },
              { -7655, 10, -4 },
              { 69, 10, -2 },
              { 3362, 10, -4 },
              { -9111, 10, -4 },
              { 10566, 10, -4 },
              { 8815, 10, -4 },
              { -14302, 10, -4 },
              { -10336, 10, -4 },
              { -19708, 10, -4 },
              { -13171, 10, -4 },
              { 3163, 10, -4 },
              { 9944, 10, -4 },
              { 8217, 10, -4 },
              { 19166, 10, -4 },
              { 2864, 10, -4 },
              { -2534, 10, -4 },
              { 2634, 10, -3 },
              { 18886, 10, -4 },
              { 10077, 10, -4 },
              { -11902, 10, -4 },
              { 8358, 10, -4 },
              { 2025, 10, -4 },
              { -1649, 10, -3 },
              { -13296, 10, -4 },
              { 16, 10, -4 },
              { 14827, 10, -4 },
              { 11732, 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 "0064C7F500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 469844, 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 { 40689, 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 {
                  "10498660 4 15698003973140812025",
                  "10670039 82 18130242470981270340",
                  "10688039 33 17676202438298972612",
                  "10906281 52 18262520416415626168",
                  "11045977 3 17676489453714377251",
                  "11089746 13 17632567284737693312",
                  "11370993 144 17603860057858779687",
                  "11545043 162 16588024606609959585",
                  "11552529 35 17971197172977430090",
                  "12107183 9 17760643672685765554",
                  "12166972 35 18343580741703065688",
                  "12236239 1 18273207608052974639",
                  "12403259 118 18412829088380582081",
                  "12422481 6 18126270962167506074",
                  "12507557 5 18334293163083744097",
                  "12516196 113 13045947918829852903",
                  "12596602 18 18113899389815997568",
                  "12633257 1 18113343011352462211",
                  "12670546 177 12247684863477403546",
                  "13402501 40 17968645013664064421",
                  "13583140 156 17967247590187573475",
                  "13914758 101 17168411711226682095",
                  "14341114 176 18186525401263803795",
                  "14466204 15 18336822009741908448",
                  "14739800 52 17700684327849809152",
                  "14790565 3 17537727977435299180",
                  "14951699 99 17844514708323215416",
                  "15081414 286 18410857629872708036",
                  "15188451 53 16443634614016241867",
                  "15238133 3 18041569039869910060",
                  "15463212 79 15984813823060965493",
                  "15475509 8 18270419221881684956",
                  "15527383 91 17894346687916213948",
                  "15788980 27 17748827414500852769",
                  "1601671 61 18410013239365520476",
                  "1813 80 14779268592189698182",
                  "18785283 64 17531533212769647340",
                  "19784866 9 18413107238688842850",
                  "20261772 1 18411415111926735444",
                  "20715895 44 17836370350660368809",
                  "20739085 24 18261112946583954076",
                  "21033648 29 17023168449331240141",
                  "21033650 10 16127557945574608528",
                  "21792961 116 17387114413914624510",
                  "21857420 4 12876029116989987546",
                  "22950370 63 12468359037478702019",
                  "23402539 116 16056875823461064194",
                  "23559900 14 18263646165297740547",
                  "23622692 88 18412542115856230252",
                  "2838139 119 17132109148106434440",
                  "314173 85 14562527379728158647",
                  "33382 64 14996830019562157856",
                  "351380 180 18261109673386396657",
                  "351380 3 11530482229241207505",
                  "3737641 26 15430584040398278560",
                  "38570 142 17899722299408005020",
                  "392239 28 18263098737593231779",
                  "474 4 18410013251485732491",
                  "4921388 177 14476956818371634069",
                  "5104073 3 18335421321726471922",
                  "602551 16 14923945665151020760",
                  "6328613 192 18342177830319473072",
                  "7970288 3 12973606646539508561",
                  "960060 61 9511462186830289347",
                  "9981440 41 18272093769137291331"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44665, 10, -2 },
                  { 1291, 10, -2 },
                  { 228, 10, -2 },
                  { 131, 10, -2 },
                  { 173, 10, -2 },
                  { 62, 10, -2 },
                  { 2, 10, -2 },
                  { 254, 10, -2 },
                  { -466, 10, -2 },
                  { -145, 10, -2 },
                  { 43, 10, -2 },
                  { 89, 10, -2 },
                  { -3, 10, -2 },
                  { -85, 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 { 979119, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2385, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              8,
              13,
              19,
              27,
              6,
              25,
              24,
              12,
              9,
              15,
              18,
              17,
              28,
              20,
              21,
              14,
              10,
              16,
              26,
              3,
              11,
              7,
              5,
              22,
              2,
              4,
              23
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.57",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "13 0.63",
          "14 0.66",
          "15 -0.09",
          "17 -0.15",
          "18 -0.3",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.26",
          "22 -0.15",
          "23 -0.15",
          "3 -0.81",
          "36 0.37",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.73",
          "43 0.15",
          "44 0.15",
          "5 0.05",
          "7 0.3"
        }
      },
      {
        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 { 52, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 donor",
          "1 5 cation",
          "5 5 15 16 17 18 rings",
          "6 16 17 19 20 22 23 rings",
          "8 3 6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 2
    }
  }
}