PC-Compounds ::= {
  {
    id {
      id cid 60159345
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        8,
        5,
        8,
        12,
        4,
        10,
        16,
        9,
        6,
        22,
        23,
        7,
        24,
        25,
        13,
        14,
        9,
        11,
        11,
        15,
        26,
        27,
        28,
        29,
        18,
        30,
        19,
        31,
        17,
        32,
        20,
        33,
        20,
        34,
        21,
        35,
        21,
        36,
        37,
        38
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 17968, 10, -4 },
              { -3348, 10, -4 },
              { 22578, 10, -4 },
              { 16542, 10, -4 },
              { -12065, 10, -4 },
              { -18437, 10, -4 },
              { -27245, 10, -4 },
              { 10456, 10, -4 },
              { 16261, 10, -4 },
              { 26009, 10, -4 },
              { 21987, 10, -4 },
              { -9776, 10, -4 },
              { -40804, 10, -4 },
              { -21827, 10, -4 },
              { 32443, 10, -4 },
              { 25306, 10, -4 },
              { 35019, 10, -4 },
              { -48945, 10, -4 },
              { -29966, 10, -4 },
              { 3137, 10, -3 },
              { -43526, 10, -4 },
              { -6416, 10, -4 },
              { -19809, 10, -4 },
              { -10755, 10, -4 },
              { -24366, 10, -4 },
              { 2306, 10, -3 },
              { -13754, 10, -4 },
              { -2663, 10, -4 },
              { -17921, 10, -4 },
              { -45135, 10, -4 },
              { -11272, 10, -4 },
              { 35216, 10, -4 },
              { 22331, 10, -4 },
              { 39912, 10, -4 },
              { -59501, 10, -4 },
              { -25745, 10, -4 },
              { 33624, 10, -4 },
              { -49863, 10, -4 }
            },
            y {
              { 35292, 10, -4 },
              { 27569, 10, -4 },
              { -6576, 10, -4 },
              { 4845, 10, -4 },
              { 16396, 10, -4 },
              { 9805, 10, -4 },
              { -1917, 10, -4 },
              { 2582, 10, -3 },
              { 12725, 10, -4 },
              { -5618, 10, -4 },
              { 6785, 10, -4 },
              { 40619, 10, -4 },
              { 8, 10, -3 },
              { -1475, 10, -3 },
              { -1675, 10, -3 },
              { -18076, 10, -4 },
              { -27759, 10, -4 },
              { -10757, 10, -4 },
              { -25587, 10, -4 },
              { -28555, 10, -4 },
              { -23591, 10, -4 },
              { 8958, 10, -4 },
              { 20111, 10, -4 },
              { 6498, 10, -4 },
              { 17187, 10, -4 },
              { 10893, 10, -4 },
              { 43117, 10, -4 },
              { 48349, 10, -4 },
              { 40247, 10, -4 },
              { 10035, 10, -4 },
              { -16425, 10, -4 },
              { -16277, 10, -4 },
              { -18043, 10, -4 },
              { -36356, 10, -4 },
              { -9203, 10, -4 },
              { -35578, 10, -4 },
              { -37608, 10, -4 },
              { -32029, 10, -4 }
            },
            z {
              { 3695, 10, -4 },
              { -1997, 10, -4 },
              { 6172, 10, -4 },
              { 10445, 10, -4 },
              { -5565, 10, -4 },
              { 6644, 10, -4 },
              { 3078, 10, -4 },
              { 644, 10, -4 },
              { -314, 10, -4 },
              { -7357, 10, -4 },
              { -11661, 10, -4 },
              { -1333, 10, -4 },
              { 483, 10, -4 },
              { 2378, 10, -4 },
              { -1346, 10, -3 },
              { 13669, 10, -4 },
              { -6156, 10, -4 },
              { -2812, 10, -4 },
              { -917, 10, -4 },
              { 7875, 10, -4 },
              { -3512, 10, -4 },
              { -11275, 10, -4 },
              { -12397, 10, -4 },
              { 13732, 10, -4 },
              { 12202, 10, -4 },
              { -21599, 10, -4 },
              { -11211, 10, -4 },
              { 1678, 10, -4 },
              { 5952, 10, -4 },
              { 979, 10, -4 },
              { 4355, 10, -4 },
              { -23935, 10, -4 },
              { 24084, 10, -4 },
              { -10603, 10, -4 },
              { -4837, 10, -4 },
              { -147, 10, -3 },
              { 13378, 10, -4 },
              { -608, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0395F57100000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 540516, 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 { 25483, 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 {
                  "114674 6 18118404179271050195",
                  "11578080 2 17532352228409687860",
                  "116883 192 18339643326181395759",
                  "12363563 72 18411420566260998711",
                  "12553582 1 18337398149313009955",
                  "12633257 1 18199479770406562243",
                  "12788726 201 18191599544505192794",
                  "12990986 174 18266173920828164874",
                  "13083527 12 18189877842851753136",
                  "13533116 47 18128255778535243723",
                  "13631057 29 18339085865971911894",
                  "138480 1 18410855503167589989",
                  "14251757 5 18193570964458484382",
                  "14844126 61 17830729859755550298",
                  "14863182 85 17975983377178833316",
                  "14866123 147 17980484464940912321",
                  "15352361 1 18411700967459105007",
                  "15422964 175 18339913904953144781",
                  "16752209 62 17974563602903589625",
                  "17492 89 18269275841020818343",
                  "20291156 8 18409732837461012943",
                  "20645477 70 18267301130952902631",
                  "21452121 199 18336825304134636208",
                  "21634736 98 18115883918605840934",
                  "2255824 54 17976823408568203485",
                  "23184049 29 18337950091212523376",
                  "23559900 14 18343299301455046283",
                  "23728640 28 17688590459461809496",
                  "238 59 17903084665261524019",
                  "3117164 225 18265639709313266283",
                  "314173 41 18336834194558715807",
                  "3421961 26 18340768238388275985",
                  "6433294 58 18049442848959121267",
                  "7364860 26 18268995469264509984",
                  "9709674 26 18048599510797672211"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41136, 10, -2 },
                  { 806, 10, -2 },
                  { 468, 10, -2 },
                  { 105, 10, -2 },
                  { 597, 10, -2 },
                  { 346, 10, -2 },
                  { 0, 10, 0 },
                  { -817, 10, -2 },
                  { 88, 10, -2 },
                  { -85, 10, -2 },
                  { -5, 10, -2 },
                  { -9, 10, -1 },
                  { -35, 10, -2 },
                  { -24, 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 { 885906, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2266, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              4,
              50,
              69,
              70,
              57,
              12,
              22,
              72,
              65,
              53,
              11,
              75,
              32,
              28,
              41,
              40,
              52,
              31,
              36,
              73,
              19,
              77,
              63,
              16,
              58,
              15,
              17,
              14,
              37,
              7,
              64,
              10,
              13,
              18,
              39,
              1,
              62,
              74,
              43,
              54,
              67,
              38,
              66,
              45,
              26,
              30,
              76,
              27,
              47,
              44,
              6,
              34,
              42,
              71,
              56,
              60,
              23,
              25,
              55,
              46,
              33,
              35,
              59,
              2,
              5,
              29,
              9,
              68,
              61,
              21,
              3,
              24,
              20,
              49,
              51,
              48,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.57",
          "10 -0.2",
          "11 -0.15",
          "12 0.3",
          "13 -0.15",
          "14 -0.15",
          "15 -0.11",
          "16 -0.18",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.66",
          "20 -0.15",
          "21 -0.15",
          "26 0.15",
          "3 0.6",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.71",
          "5 0.3",
          "6 0.14",
          "7 -0.14",
          "8 0.72",
          "9 0.2"
        }
      },
      {
        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 { 5, 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 {
          "5",
          "1 1 acceptor",
          "1 4 acceptor",
          "5 3 4 9 10 11 rings",
          "6 3 10 15 16 17 20 rings",
          "6 7 13 14 18 19 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 1
    }
  }
}