PC-Compounds ::= {
  {
    id {
      id cid 69222781
    },
    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,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        15,
        21,
        5,
        7,
        24,
        7,
        13,
        9,
        13,
        8,
        22,
        23,
        7,
        9,
        10,
        11,
        12,
        14,
        16,
        25,
        15,
        26,
        18,
        27,
        20,
        17,
        28,
        19,
        17,
        29,
        30,
        19,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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 {
              { 49088, 10, -4 },
              { -462, 10, -4 },
              { -18551, 10, -4 },
              { -41134, 10, -4 },
              { 8942, 10, -4 },
              { -22976, 10, -4 },
              { -14415, 10, -4 },
              { 22901, 10, -4 },
              { -36664, 10, -4 },
              { -18415, 10, -4 },
              { 296, 10, -2 },
              { 29154, 10, -4 },
              { -31838, 10, -4 },
              { -45541, 10, -4 },
              { 42552, 10, -4 },
              { -27506, 10, -4 },
              { -41083, 10, -4 },
              { 42107, 10, -4 },
              { 48806, 10, -4 },
              { -36875, 10, -4 },
              { 62311, 10, -4 },
              { 8554, 10, -4 },
              { 6544, 10, -4 },
              { 2186, 10, -4 },
              { -7903, 10, -4 },
              { 24775, 10, -4 },
              { 24047, 10, -4 },
              { -5622, 10, -3 },
              { -24025, 10, -4 },
              { -48247, 10, -4 },
              { 46966, 10, -4 },
              { 58841, 10, -4 },
              { -45609, 10, -4 },
              { -29216, 10, -4 },
              { -39746, 10, -4 },
              { 65996, 10, -4 },
              { 69103, 10, -4 },
              { 62372, 10, -4 }
            },
            y {
              { 9917, 10, -4 },
              { -2975, 10, -4 },
              { -17505, 10, -4 },
              { -9123, 10, -4 },
              { -13667, 10, -4 },
              { 6018, 10, -4 },
              { -4914, 10, -4 },
              { -8623, 10, -4 },
              { 3331, 10, -4 },
              { 1908, 10, -3 },
              { -1601, 10, -4 },
              { -10972, 10, -4 },
              { -18863, 10, -4 },
              { 14023, 10, -4 },
              { 3074, 10, -4 },
              { 29576, 10, -4 },
              { 27041, 10, -4 },
              { -6299, 10, -4 },
              { 726, 10, -4 },
              { -32646, 10, -4 },
              { 14402, 10, -4 },
              { -18385, 10, -4 },
              { -21517, 10, -4 },
              { 4723, 10, -4 },
              { 21523, 10, -4 },
              { 256, 10, -4 },
              { -1641, 10, -3 },
              { 12307, 10, -4 },
              { 39685, 10, -4 },
              { 35178, 10, -4 },
              { -8129, 10, -4 },
              { 4071, 10, -4 },
              { -34771, 10, -4 },
              { -4015, 10, -3 },
              { -33584, 10, -4 },
              { 19642, 10, -4 },
              { 5999, 10, -4 },
              { 21627, 10, -4 }
            },
            z {
              { -14682, 10, -4 },
              { 137, 10, -3 },
              { -2542, 10, -4 },
              { -3189, 10, -4 },
              { 489, 10, -4 },
              { 826, 10, -4 },
              { -167, 10, -4 },
              { 2894, 10, -4 },
              { -807, 10, -4 },
              { 3314, 10, -4 },
              { -7124, 10, -4 },
              { 1514, 10, -3 },
              { -3927, 10, -4 },
              { 121, 10, -4 },
              { -4899, 10, -4 },
              { 419, 10, -3 },
              { 2592, 10, -4 },
              { 17367, 10, -4 },
              { 7348, 10, -4 },
              { -6572, 10, -4 },
              { -11742, 10, -4 },
              { -9415, 10, -4 },
              { 7774, 10, -4 },
              { 7425, 10, -4 },
              { 449, 10, -3 },
              { -16691, 10, -4 },
              { 23042, 10, -4 },
              { -1094, 10, -4 },
              { 6079, 10, -4 },
              { 3254, 10, -4 },
              { 26907, 10, -4 },
              { 9745, 10, -4 },
              { -329, 10, -4 },
              { -4374, 10, -4 },
              { -17087, 10, -4 },
              { -20622, 10, -4 },
              { -9941, 10, -4 },
              { -3511, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0420417D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 781056, 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 { 35694, 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 {
                  "10319926 262 18128228165895391994",
                  "10411042 1 18052533572187513967",
                  "10498660 4 18201440246867950016",
                  "10595046 47 18336265734505210182",
                  "10670039 82 18411704288038180036",
                  "10912923 1 18040990761315508634",
                  "11056379 131 18341897436856902175",
                  "12107183 9 17831006936865227738",
                  "12173636 292 18126276451024693773",
                  "12236239 1 18040995141712606387",
                  "12390115 104 17845100567452669665",
                  "12403814 3 17749667386093406285",
                  "12596602 18 17530969068424836785",
                  "12616971 3 17822004277432830378",
                  "12788726 201 18263643025402548739",
                  "13631057 29 17388545074929657275",
                  "13675066 3 13118002197448375394",
                  "14341114 328 18259703385219272504",
                  "14739800 52 18266163111107709440",
                  "14790565 3 17911525298855086593",
                  "15183329 4 18339657646741844046",
                  "15806764 133 17418092165313973120",
                  "19377110 9 18113338634601485330",
                  "19427546 20 18335983160011480407",
                  "20101258 96 18194971966270206763",
                  "20511986 3 18040985241887069756",
                  "20645477 56 18271243824962563537",
                  "20715895 44 17540242151941665933",
                  "21033648 29 16988551403788317138",
                  "21033650 10 18267045919737954838",
                  "21065198 48 18259700095248060562",
                  "21065201 7 18201716250014270194",
                  "2297311 6 18202009875252799911",
                  "23227448 37 18413668006883449037",
                  "23557571 272 18060147543489020917",
                  "23559900 14 18057884637249208262",
                  "245318 6 17170698828266949084",
                  "268830 7 17603579712558571256",
                  "341906 21 18341324527074242304",
                  "3472631 163 18409735023494086453",
                  "34797466 226 17703515497049579676",
                  "38570 142 17605018986828818798",
                  "46194498 28 17488191581315851076",
                  "474 4 17821731607017679330",
                  "5104073 3 18040713671605629984",
                  "5281201 14 15985105202406463536",
                  "573450 72 18335689529686705666",
                  "633830 44 17967817107151668098",
                  "6823239 73 18060131072806880112",
                  "7808743 9 18411704257588579000"
                }
              },
              {
                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 },
                  { 1299, 10, -2 },
                  { 294, 10, -2 },
                  { 113, 10, -2 },
                  { 1281, 10, -2 },
                  { 4, 10, -2 },
                  { 17, 10, -2 },
                  { 421, 10, -2 },
                  { -198, 10, -2 },
                  { -509, 10, -2 },
                  { -24, 10, -2 },
                  { 193, 10, -2 },
                  { -3, 10, -2 },
                  { -226, 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 { 895179, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2228, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              57,
              36,
              67,
              33,
              38,
              28,
              29,
              58,
              4,
              66,
              69,
              16,
              12,
              48,
              54,
              68,
              21,
              61,
              65,
              13,
              26,
              53,
              5,
              43,
              34,
              59,
              31,
              35,
              9,
              51,
              7,
              60,
              2,
              44,
              18,
              45,
              55,
              56,
              14,
              41,
              3,
              32,
              22,
              37,
              11,
              63,
              27,
              6,
              40,
              64,
              42,
              25,
              52,
              10,
              17,
              24,
              39,
              15,
              62,
              19,
              23,
              20,
              50,
              8,
              46,
              47,
              30,
              49
            }
          }
        }
      }
    },
    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 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.48",
          "14 -0.15",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.87",
          "20 0.14",
          "21 0.28",
          "24 0.4",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "4 -0.62",
          "5 0.51",
          "7 0.41",
          "8 -0.14",
          "9 0.31"
        }
      },
      {
        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 { 4, 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 1 acceptor",
          "1 2 donor",
          "3 2 3 7 cation",
          "3 3 4 13 cation",
          "6 3 4 6 7 9 13 rings",
          "6 6 9 10 14 16 17 rings",
          "6 8 11 12 15 18 19 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 8
    }
  }
}