PC-Compounds ::= {
  {
    id {
      id cid 54737228
    },
    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 {
        s,
        s,
        f,
        f,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        19,
        20,
        20,
        21,
        21,
        23
      },
      aid2 {
        10,
        12,
        12,
        13,
        18,
        19,
        14,
        31,
        17,
        9,
        17,
        26,
        22,
        10,
        11,
        14,
        12,
        22,
        15,
        24,
        25,
        16,
        18,
        19,
        17,
        27,
        20,
        21,
        23,
        28,
        23,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        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 {
              { -15492, 10, -4 },
              { 12626, 10, -4 },
              { 45093, 10, -4 },
              { 11542, 10, -4 },
              { -44271, 10, -4 },
              { -45099, 10, -4 },
              { -25822, 10, -4 },
              { 10083, 10, -4 },
              { -19168, 10, -4 },
              { -25583, 10, -4 },
              { -5941, 10, -4 },
              { -2634, 10, -4 },
              { 22138, 10, -4 },
              { -38868, 10, -4 },
              { 28176, 10, -4 },
              { -45363, 10, -4 },
              { -38844, 10, -4 },
              { 39517, 10, -4 },
              { 22442, 10, -4 },
              { 45123, 10, -4 },
              { 28048, 10, -4 },
              { 291, 10, -3 },
              { 39387, 10, -4 },
              { 30163, 10, -4 },
              { 15818, 10, -4 },
              { -20946, 10, -4 },
              { -55542, 10, -4 },
              { 53948, 10, -4 },
              { 23576, 10, -4 },
              { 43746, 10, -4 },
              { -53337, 10, -4 }
            },
            y {
              { 22823, 10, -4 },
              { 21712, 10, -4 },
              { 11677, 10, -4 },
              { -494, 10, -4 },
              { 20394, 10, -4 },
              { -26076, 10, -4 },
              { -14242, 10, -4 },
              { -17055, 10, -4 },
              { -207, 10, -3 },
              { 9063, 10, -4 },
              { 599, 10, -4 },
              { 13852, 10, -4 },
              { 19648, 10, -4 },
              { 8706, 10, -4 },
              { 5922, 10, -4 },
              { -3051, 10, -4 },
              { -15488, 10, -4 },
              { 2655, 10, -4 },
              { -3539, 10, -4 },
              { -10076, 10, -4 },
              { -16269, 10, -4 },
              { -9152, 10, -4 },
              { -19537, 10, -4 },
              { 27116, 10, -4 },
              { 2198, 10, -3 },
              { -22326, 10, -4 },
              { -402, 10, -3 },
              { -12619, 10, -4 },
              { -23636, 10, -4 },
              { -2945, 10, -3 },
              { 18507, 10, -4 }
            },
            z {
              { 35, 10, -3 },
              { 1122, 10, -3 },
              { 10338, 10, -4 },
              { -20969, 10, -4 },
              { -9948, 10, -4 },
              { 594, 10, -4 },
              { 5116, 10, -4 },
              { 19337, 10, -4 },
              { 4785, 10, -4 },
              { -241, 10, -4 },
              { 9157, 10, -4 },
              { 73, 10, -2 },
              { -4154, 10, -4 },
              { -5175, 10, -4 },
              { -529, 10, -3 },
              { -4883, 10, -4 },
              { 485, 10, -4 },
              { 2146, 10, -4 },
              { -13786, 10, -4 },
              { 1087, 10, -4 },
              { -14845, 10, -4 },
              { 14781, 10, -4 },
              { -7406, 10, -4 },
              { -4214, 10, -4 },
              { -12796, 10, -4 },
              { 8846, 10, -4 },
              { -8504, 10, -4 },
              { 6882, 10, -4 },
              { -21452, 10, -4 },
              { -8224, 10, -4 },
              { -12933, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0343394C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 419932, 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 { 35592, 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 {
                  "108634 29 18116157851356580498",
                  "11370993 70 18342457006507518430",
                  "12011746 2 18341057350634328292",
                  "12035759 4 18262799541059023041",
                  "12363563 72 18200609024450696108",
                  "13224815 77 16702310018153534796",
                  "13544653 18 17060623256743198886",
                  "14251757 17 18411979152632960617",
                  "14790565 3 17835804089192223113",
                  "14848160 33 17988931067198358710",
                  "15788980 27 18113621179172621779",
                  "16752209 62 15068607293051634326",
                  "17349148 13 17095525093093305075",
                  "17492 89 18412831269945147254",
                  "17834072 14 18343021069004609948",
                  "192875 21 17748835115593356190",
                  "19862831 5 18259990340257598883",
                  "200 152 17489306352197337100",
                  "22393880 68 18260820480279627983",
                  "23402539 116 18333725832158250852",
                  "23557571 272 18410853282780222657",
                  "23559900 14 18341331098416325020",
                  "3323516 105 18340208591338500027",
                  "474 4 16298672698353674011",
                  "5104073 3 18130791135387525970",
                  "5283173 99 18338794499021191877",
                  "57724786 102 14346377653078168918",
                  "633830 44 16298398941253852693",
                  "7399639 24 17695055992040482913",
                  "9709674 26 18336272335257865010"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44478, 10, -2 },
                  { 948, 10, -2 },
                  { 259, 10, -2 },
                  { 144, 10, -2 },
                  { 239, 10, -2 },
                  { 12, 10, -2 },
                  { -2, 10, -2 },
                  { -301, 10, -2 },
                  { 19, 10, -1 },
                  { 66, 10, -2 },
                  { -14, 10, -2 },
                  { -68, 10, -2 },
                  { -27, 10, -2 },
                  { 115, 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 { 95234, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2482, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              30,
              34,
              20,
              3,
              6,
              25,
              39,
              31,
              26,
              38,
              16,
              21,
              27,
              11,
              29,
              28,
              23,
              24,
              19,
              15,
              33,
              12,
              7,
              36,
              8,
              2,
              10,
              37,
              14,
              17,
              9,
              4,
              22,
              5,
              32,
              35,
              18
            }
          }
        }
      }
    },
    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 -0.08",
          "10 -0.01",
          "11 0.02",
          "12 0.1",
          "13 0.37",
          "14 0.12",
          "15 -0.14",
          "16 -0.14",
          "17 0.62",
          "18 0.19",
          "19 0.19",
          "2 -0.29",
          "20 -0.15",
          "21 -0.15",
          "22 0.54",
          "23 -0.15",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.19",
          "30 0.15",
          "31 0.45",
          "4 -0.19",
          "5 -0.53",
          "6 -0.57",
          "7 -0.49",
          "8 -0.56",
          "9 0.06"
        }
      },
      {
        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 {
          "7",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "5 1 9 10 11 12 rings",
          "6 15 18 19 20 21 23 rings",
          "6 7 9 10 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 9
    }
  }
}