PC-Compounds ::= {
  {
    id {
      id cid 23878559
    },
    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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        12,
        14,
        21,
        19,
        27,
        20,
        28,
        18,
        19,
        20,
        12,
        21,
        38,
        18,
        21,
        39,
        11,
        14,
        17,
        12,
        19,
        15,
        16,
        31,
        32,
        20,
        18,
        33,
        34,
        22,
        23,
        35,
        36,
        37,
        24,
        40,
        25,
        41,
        26,
        42,
        26,
        43,
        44,
        29,
        45,
        46,
        30,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 29203, 10, -4 },
              { 4246, 10, -4 },
              { 6366, 10, -4 },
              { 66004, 10, -4 },
              { -20068, 10, -4 },
              { 24388, 10, -4 },
              { 57899, 10, -4 },
              { 5008, 10, -4 },
              { -15858, 10, -4 },
              { 39732, 10, -4 },
              { 25735, 10, -4 },
              { 18827, 10, -4 },
              { -47451, 10, -4 },
              { 42987, 10, -4 },
              { -38767, 10, -4 },
              { -62244, 10, -4 },
              { 49643, 10, -4 },
              { -23972, 10, -4 },
              { 19195, 10, -4 },
              { 55784, 10, -4 },
              { -1833, 10, -4 },
              { -68614, 10, -4 },
              { -69548, 10, -4 },
              { -82287, 10, -4 },
              { -83221, 10, -4 },
              { -89589, 10, -4 },
              { -1182, 10, -4 },
              { 79347, 10, -4 },
              { -8625, 10, -4 },
              { 88896, 10, -4 },
              { -44738, 10, -4 },
              { -45329, 10, -4 },
              { -40799, 10, -4 },
              { -41019, 10, -4 },
              { 54036, 10, -4 },
              { 57689, 10, -4 },
              { 45186, 10, -4 },
              { -706, 10, -4 },
              { -20815, 10, -4 },
              { -63027, 10, -4 },
              { -64693, 10, -4 },
              { -87245, 10, -4 },
              { -88908, 10, -4 },
              { -100234, 10, -4 },
              { 5195, 10, -4 },
              { -8315, 10, -4 },
              { 79964, 10, -4 },
              { 8189, 10, -3 },
              { -14923, 10, -4 },
              { -1635, 10, -4 },
              { -14941, 10, -4 },
              { 88215, 10, -4 },
              { 86335, 10, -4 },
              { 99212, 10, -4 }
            },
            y {
              { -16906, 10, -4 },
              { -29372, 10, -4 },
              { 20991, 10, -4 },
              { -5395, 10, -4 },
              { 4295, 10, -4 },
              { 31635, 10, -4 },
              { -2398, 10, -3 },
              { -6112, 10, -4 },
              { -15303, 10, -4 },
              { 6513, 10, -4 },
              { 8535, 10, -4 },
              { -3368, 10, -4 },
              { 233, 10, -3 },
              { -6857, 10, -4 },
              { -8326, 10, -4 },
              { -476, 10, -4 },
              { 17526, 10, -4 },
              { -5592, 10, -4 },
              { 21344, 10, -4 },
              { -12974, 10, -4 },
              { -16381, 10, -4 },
              { -7943, 10, -4 },
              { 4387, 10, -4 },
              { -10544, 10, -4 },
              { 1784, 10, -4 },
              { -5681, 10, -4 },
              { 33147, 10, -4 },
              { -10473, 10, -4 },
              { 33828, 10, -4 },
              { -633, 10, -4 },
              { 3268, 10, -4 },
              { 12179, 10, -4 },
              { -8664, 10, -4 },
              { -18234, 10, -4 },
              { 19642, 10, -4 },
              { 1512, 10, -3 },
              { 26757, 10, -4 },
              { 2031, 10, -4 },
              { -22805, 10, -4 },
              { -11805, 10, -4 },
              { 10198, 10, -4 },
              { -16363, 10, -4 },
              { 5565, 10, -4 },
              { -771, 10, -3 },
              { 41929, 10, -4 },
              { 32853, 10, -4 },
              { -20142, 10, -4 },
              { -11777, 10, -4 },
              { 25002, 10, -4 },
              { 34119, 10, -4 },
              { 42747, 10, -4 },
              { 914, 10, -3 },
              { 905, 10, -4 },
              { -4201, 10, -4 }
            },
            z {
              { -1728, 10, -4 },
              { 16497, 10, -4 },
              { -4668, 10, -4 },
              { 411, 10, -4 },
              { -5236, 10, -4 },
              { 4915, 10, -4 },
              { -10489, 10, -4 },
              { 1414, 10, -4 },
              { 7029, 10, -4 },
              { -2571, 10, -4 },
              { -832, 10, -4 },
              { -216, 10, -4 },
              { -3744, 10, -4 },
              { -3216, 10, -4 },
              { 2969, 10, -4 },
              { -274, 10, -3 },
              { -3567, 10, -4 },
              { 916, 10, -4 },
              { 206, 10, -4 },
              { -4883, 10, -4 },
              { 7787, 10, -4 },
              { -12652, 10, -4 },
              { 8104, 10, -4 },
              { -11723, 10, -4 },
              { 9033, 10, -4 },
              { -881, 10, -4 },
              { -4203, 10, -4 },
              { -655, 10, -4 },
              { 8963, 10, -4 },
              { 5762, 10, -4 },
              { -14347, 10, -4 },
              { 632, 10, -4 },
              { 1374, 10, -3 },
              { -116, 10, -3 },
              { 6233, 10, -4 },
              { -10593, 10, -4 },
              { -7384, 10, -4 },
              { -668, 10, -4 },
              { 11795, 10, -4 },
              { -21136, 10, -4 },
              { 15899, 10, -4 },
              { -19438, 10, -4 },
              { 17478, 10, -4 },
              { -155, 10, -4 },
              { -5698, 10, -4 },
              { -12501, 10, -4 },
              { 4454, 10, -4 },
              { -11229, 10, -4 },
              { 10401, 10, -4 },
              { 17383, 10, -4 },
              { 9382, 10, -4 },
              { 87, 10, -3 },
              { 16297, 10, -4 },
              { 5116, 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 "016C5B9F00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 784163, 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 { 40638, 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 {
                  "10076449 9 18261112962978132340",
                  "10165383 225 17458062659757983354",
                  "10299344 5 18060700590102776623",
                  "11646440 116 18411141333578963745",
                  "11828532 37 18188783858667778883",
                  "12166972 35 18260270750578831893",
                  "12202916 173 18411700980898356038",
                  "12236239 1 17917713513619971725",
                  "12838862 33 18188477043489159706",
                  "14068700 675 18202285792579337865",
                  "14117953 113 18343029887358894414",
                  "14170010 4 18412543232141675008",
                  "14464042 87 18202571674746076745",
                  "14681490 219 18410291381215818965",
                  "14725015 67 18336259072905257368",
                  "15131766 46 15623939942360584504",
                  "15183329 4 18408038507707691627",
                  "15274700 256 18410288096241077608",
                  "15351339 4 18115018589827144066",
                  "15419008 47 17676481749313643541",
                  "15483637 11 18118681016332512277",
                  "15849732 13 17775564238769475311",
                  "16120349 18 18130783499716615864",
                  "18335252 114 18411412921820280375",
                  "18608769 82 17894635881134148635",
                  "18681886 176 18201992253682661315",
                  "20028762 73 18272654506449059182",
                  "20642791 13 18268437845740390260",
                  "20721686 56 18335986458715428609",
                  "21267235 1 18410858737204305933",
                  "21792934 111 18411412925946994800",
                  "21792961 116 17821727204365055290",
                  "221357 26 18408602548144917381",
                  "23559900 14 18338514274549357745",
                  "24893992 56 18113337553050812251",
                  "249057 3 18412825811215612015",
                  "3004659 81 18113616794301377212",
                  "335352 9 18335423482775691654",
                  "4073 2 18114748251975509771",
                  "484989 97 18115315608828978139",
                  "58902169 19 18201996668919071967",
                  "59755656 215 18187365398099049267",
                  "6086070 43 18188211000435504523"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58578, 10, -2 },
                  { 2576, 10, -2 },
                  { 31, 10, -1 },
                  { 103, 10, -2 },
                  { 2345, 10, -2 },
                  { 234, 10, -2 },
                  { -1, 10, -1 },
                  { -834, 10, -2 },
                  { 318, 10, -2 },
                  { -275, 10, -2 },
                  { -7, 10, -1 },
                  { 86, 10, -2 },
                  { -36, 10, -2 },
                  { -2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1193123, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3408, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              7,
              8,
              22,
              3,
              16,
              28,
              17,
              11,
              19,
              14,
              27,
              25,
              21,
              26,
              9,
              23,
              12,
              15,
              13,
              5,
              6,
              20,
              18,
              10,
              24,
              4,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.08",
          "10 -0.18",
          "11 -0.09",
          "12 0.1",
          "13 0.14",
          "14 -0.05",
          "15 0.06",
          "16 -0.14",
          "17 0.18",
          "18 0.57",
          "19 0.81",
          "2 -0.38",
          "20 0.81",
          "21 0.5",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 0.28",
          "3 -0.43",
          "38 0.37",
          "39 0.37",
          "4 -0.43",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "8 -0.49",
          "9 -0.49"
        }
      },
      {
        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 { 13, 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 {
          "8",
          "1 2 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor",
          "5 1 10 11 12 14 rings",
          "6 16 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 14
    }
  }
}