PC-Compounds ::= {
  {
    id {
      id cid 66895
    },
    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 {
        s,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        1,
        1,
        1,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20
      },
      aid2 {
        2,
        3,
        6,
        9,
        5,
        12,
        15,
        28,
        29,
        16,
        30,
        31,
        17,
        32,
        33,
        10,
        11,
        13,
        21,
        14,
        22,
        13,
        14,
        23,
        24,
        16,
        19,
        18,
        18,
        20,
        25,
        20,
        26,
        27
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          32,
          33
        },
        conformers {
          {
            x {
              { 52516, 10, -4 },
              { 56501, 10, -4 },
              { 56065, 10, -4 },
              { -623, 10, -3 },
              { -12134, 10, -4 },
              { 58094, 10, -4 },
              { -26933, 10, -4 },
              { -67554, 10, -4 },
              { 35231, 10, -4 },
              { 28097, 10, -4 },
              { 28555, 10, -4 },
              { 7612, 10, -4 },
              { 14287, 10, -4 },
              { 14745, 10, -4 },
              { -26046, 10, -4 },
              { -33322, 10, -4 },
              { -53602, 10, -4 },
              { -47121, 10, -4 },
              { -32481, 10, -4 },
              { -4628, 10, -3 },
              { 33101, 10, -4 },
              { 33916, 10, -4 },
              { 8819, 10, -4 },
              { 9634, 10, -4 },
              { -52841, 10, -4 },
              { -26865, 10, -4 },
              { -51214, 10, -4 },
              { 62596, 10, -4 },
              { 62275, 10, -4 },
              { -32331, 10, -4 },
              { -16928, 10, -4 },
              { -72253, 10, -4 },
              { -72871, 10, -4 }
            },
            y {
              { 27, 10, -4 },
              { 12249, 10, -4 },
              { -12914, 10, -4 },
              { 1517, 10, -4 },
              { 1096, 10, -4 },
              { 673, 10, -4 },
              { -22912, 10, -4 },
              { 3198, 10, -4 },
              { 464, 10, -4 },
              { -11425, 10, -4 },
              { 12704, 10, -4 },
              { 1168, 10, -4 },
              { -11072, 10, -4 },
              { 13056, 10, -4 },
              { 145, 10, -3 },
              { -1032, 10, -3 },
              { 2608, 10, -4 },
              { -9739, 10, -4 },
              { 13797, 10, -4 },
              { 14375, 10, -4 },
              { -21065, 10, -4 },
              { 22087, 10, -4 },
              { -20388, 10, -4 },
              { 22644, 10, -4 },
              { -18912, 10, -4 },
              { 23021, 10, -4 },
              { 24058, 10, -4 },
              { 9355, 10, -4 },
              { -7842, 10, -4 },
              { -31384, 10, -4 },
              { -23428, 10, -4 },
              { 12148, 10, -4 },
              { -5328, 10, -4 }
            },
            z {
              { 237, 10, -3 },
              { 9211, 10, -4 },
              { 8026, 10, -4 },
              { -5883, 10, -4 },
              { 5167, 10, -4 },
              { -13768, 10, -4 },
              { 1965, 10, -4 },
              { -265, 10, -3 },
              { -66, 10, -4 },
              { -16, 10, -2 },
              { -463, 10, -4 },
              { -3927, 10, -4 },
              { -3532, 10, -4 },
              { -2394, 10, -4 },
              { 3197, 10, -4 },
              { 1625, 10, -4 },
              { -687, 10, -4 },
              { -32, 10, -3 },
              { 2838, 10, -4 },
              { 892, 10, -4 },
              { -1389, 10, -4 },
              { 643, 10, -4 },
              { -4742, 10, -4 },
              { -2713, 10, -4 },
              { -1553, 10, -4 },
              { 4067, 10, -4 },
              { 628, 10, -4 },
              { -16913, 10, -4 },
              { -17711, 10, -4 },
              { 805, 10, -4 },
              { 3356, 10, -4 },
              { -2923, 10, -4 },
              { -3803, 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 "0001054F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 56526, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45688, 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 18201145646935244352",
                  "10366900 7 17275384291908056907",
                  "11045977 3 18201718496355519114",
                  "11315181 36 18410859875681856273",
                  "12107183 9 17617658761019816105",
                  "12236239 1 18411135839898787475",
                  "12507557 5 18343865541179720121",
                  "12516196 113 18060136544009535217",
                  "13533116 47 18129942273735655675",
                  "13675066 3 17989204871922725564",
                  "1420 363 17775289356493476709",
                  "14251764 18 18408606959672253747",
                  "14341114 176 18411704296253613432",
                  "15788980 27 18334017202433396586",
                  "17834072 33 18409168826756021708",
                  "1813 80 16877947105344681038",
                  "19489759 90 18201719544343480337",
                  "200 152 18060699490094938625",
                  "20281389 69 18260265231044663717",
                  "20645477 56 18407761426551044501",
                  "20645477 70 18129947762724913926",
                  "21033648 29 16844996927692658984",
                  "21267235 1 18410302427792349099",
                  "21709351 56 18410570716776551389",
                  "220451 1 18260271841220573050",
                  "23402539 116 18413101771728088533",
                  "23559900 14 18341606079402854729",
                  "26918003 58 18412263947751162251",
                  "300161 21 18408880733171358819",
                  "3004659 81 18187087213974349806",
                  "34797466 226 17489593380904449644",
                  "351380 180 18411135852952624473",
                  "3545911 37 18412547608924300669",
                  "4073 2 18041283278737455722",
                  "4214541 1 18410293610171827337",
                  "4325135 7 17821732737016006612",
                  "5104073 3 18339646736337963289",
                  "542803 24 17385444331963860572",
                  "559249 180 18334853901123928251",
                  "59755656 215 18341900658208630558",
                  "59755656 520 16732700571797339827",
                  "67856867 119 18264771132748280637",
                  "9709674 26 18341341041408631407",
                  "9971528 1 17821446893604459836"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3788, 10, -1 },
                  { 1575, 10, -2 },
                  { 158, 10, -2 },
                  { 79, 10, -2 },
                  { 81, 10, -2 },
                  { 28, 10, -2 },
                  { 6, 10, -2 },
                  { -9, 10, -1 },
                  { -43, 10, -2 },
                  { -5, 10, -1 },
                  { -14, 10, -2 },
                  { 75, 10, -2 },
                  { -2, 10, -2 },
                  { 3, 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 { 800944, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2132, 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,
              6,
              4,
              2,
              5,
              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 {
          "33",
          "1 1.45",
          "10 -0.15",
          "11 -0.15",
          "12 0.18",
          "13 -0.15",
          "14 -0.15",
          "15 0.18",
          "16 0.1",
          "17 0.1",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.42",
          "29 0.42",
          "3 -0.65",
          "30 0.4",
          "31 0.4",
          "32 0.4",
          "33 0.4",
          "4 -0.18",
          "5 -0.18",
          "6 -0.98",
          "7 -0.9",
          "8 -0.9",
          "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 { 3, 10, 0 }
      },
      {
        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 2 acceptor",
          "1 3 acceptor",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "6 15 16 17 18 19 20 rings",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 12
    }
  }
}