PC-Compounds ::= {
  {
    id {
      id cid 68952
    },
    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,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30
      },
      aid2 {
        10,
        23,
        21,
        57,
        22,
        23,
        6,
        7,
        11,
        31,
        9,
        10,
        16,
        8,
        15,
        32,
        12,
        13,
        33,
        12,
        34,
        35,
        14,
        36,
        14,
        37,
        38,
        39,
        40,
        18,
        19,
        41,
        42,
        43,
        17,
        44,
        45,
        46,
        47,
        48,
        18,
        49,
        50,
        21,
        20,
        51,
        52,
        22,
        53,
        54,
        22,
        24,
        25,
        55,
        56,
        26,
        58,
        59,
        27,
        28,
        60,
        29,
        61,
        62,
        30,
        63,
        64,
        30,
        65,
        66,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 11,
        bottom 7,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 10,
        bottom 9,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 15,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 13,
        bottom 12,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 14,
        bottom 6,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 8,
        top 19,
        bottom 18,
        below 41,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { 25353, 10, -4 },
              { -73156, 10, -4 },
              { -82476, 10, -4 },
              { 3728, 10, -3 },
              { -9256, 10, -4 },
              { 724, 10, -4 },
              { -23025, 10, -4 },
              { -28831, 10, -4 },
              { -4662, 10, -4 },
              { 13248, 10, -4 },
              { -1562, 10, -4 },
              { -1887, 10, -3 },
              { -42817, 10, -4 },
              { 13011, 10, -4 },
              { -32704, 10, -4 },
              { 3346, 10, -4 },
              { -4627, 10, -3 },
              { -52205, 10, -4 },
              { -48782, 10, -4 },
              { -63494, 10, -4 },
              { -65026, 10, -4 },
              { -71167, 10, -4 },
              { 36817, 10, -4 },
              { 48779, 10, -4 },
              { 61891, 10, -4 },
              { 73805, 10, -4 },
              { 75526, 10, -4 },
              { 87172, 10, -4 },
              { 8994, 10, -3 },
              { 97411, 10, -4 },
              { -10731, 10, -4 },
              { -22045, 10, -4 },
              { -30268, 10, -4 },
              { -4958, 10, -4 },
              { 2014, 10, -4 },
              { 12125, 10, -4 },
              { -523, 10, -3 },
              { -2338, 10, -4 },
              { -18501, 10, -4 },
              { -22445, 10, -4 },
              { -41486, 10, -4 },
              { 19745, 10, -4 },
              { 16073, 10, -4 },
              { -28702, 10, -4 },
              { -33908, 10, -4 },
              { 7516, 10, -4 },
              { 10549, 10, -4 },
              { -5682, 10, -4 },
              { -45138, 10, -4 },
              { -52894, 10, -4 },
              { -47554, 10, -4 },
              { -43392, 10, -4 },
              { -67382, 10, -4 },
              { -65123, 10, -4 },
              { 4752, 10, -3 },
              { 48718, 10, -4 },
              { -81968, 10, -4 },
              { 62991, 10, -4 },
              { 61586, 10, -4 },
              { 72777, 10, -4 },
              { 74189, 10, -4 },
              { 685, 10, -2 },
              { 89076, 10, -4 },
              { 87566, 10, -4 },
              { 94403, 10, -4 },
              { 90342, 10, -4 },
              { 101291, 10, -4 },
              { 105943, 10, -4 }
            },
            y {
              { -914, 10, -4 },
              { 14222, 10, -4 },
              { -10587, 10, -4 },
              { 14476, 10, -4 },
              { 10891, 10, -4 },
              { -61, 10, -3 },
              { 8055, 10, -4 },
              { -4798, 10, -4 },
              { -13132, 10, -4 },
              { 5579, 10, -4 },
              { 23298, 10, -4 },
              { -16667, 10, -4 },
              { -8331, 10, -4 },
              { 20294, 10, -4 },
              { 19755, 10, -4 },
              { -383, 10, -3 },
              { 16657, 10, -4 },
              { 3722, 10, -4 },
              { -20528, 10, -4 },
              { -22489, 10, -4 },
              { 3091, 10, -4 },
              { -10042, 10, -4 },
              { 4582, 10, -4 },
              { -3474, 10, -4 },
              { 2311, 10, -4 },
              { -6046, 10, -4 },
              { -6655, 10, -4 },
              { -289, 10, -4 },
              { -11267, 10, -4 },
              { -7276, 10, -4 },
              { 11998, 10, -4 },
              { 6432, 10, -4 },
              { -2603, 10, -4 },
              { -11508, 10, -4 },
              { -21674, 10, -4 },
              { 5231, 10, -4 },
              { 32378, 10, -4 },
              { 24822, 10, -4 },
              { -20533, 10, -4 },
              { -24923, 10, -4 },
              { -11023, 10, -4 },
              { 22158, 10, -4 },
              { 26957, 10, -4 },
              { 28842, 10, -4 },
              { 21892, 10, -4 },
              { 4708, 10, -4 },
              { -12041, 10, -4 },
              { -6901, 10, -4 },
              { 15801, 10, -4 },
              { 25212, 10, -4 },
              { -19327, 10, -4 },
              { -29637, 10, -4 },
              { -30849, 10, -4 },
              { -24711, 10, -4 },
              { -13745, 10, -4 },
              { -3473, 10, -4 },
              { 11276, 10, -4 },
              { 12659, 10, -4 },
              { 2787, 10, -4 },
              { -16252, 10, -4 },
              { 3256, 10, -4 },
              { -13532, 10, -4 },
              { -207, 10, -3 },
              { 10538, 10, -4 },
              { -6752, 10, -4 },
              { -22147, 10, -4 },
              { -16239, 10, -4 },
              { -762, 10, -4 }
            },
            z {
              { 173, 10, -3 },
              { 56, 10, -3 },
              { 818, 10, -3 },
              { 14109, 10, -4 },
              { 1001, 10, -4 },
              { -1429, 10, -4 },
              { -5023, 10, -4 },
              { 1562, 10, -4 },
              { 5601, 10, -4 },
              { 5104, 10, -4 },
              { -3466, 10, -4 },
              { 844, 10, -4 },
              { -4397, 10, -4 },
              { 503, 10, -4 },
              { -2985, 10, -4 },
              { -16356, 10, -4 },
              { -9213, 10, -4 },
              { -4064, 10, -4 },
              { 2899, 10, -4 },
              { -179, 10, -4 },
              { 17, 10, -4 },
              { 3391, 10, -4 },
              { 6928, 10, -4 },
              { 2399, 10, -4 },
              { 766, 10, -3 },
              { 3318, 10, -4 },
              { -11827, 10, -4 },
              { 7881, 10, -4 },
              { -13743, 10, -4 },
              { -1005, 10, -4 },
              { 11877, 10, -4 },
              { -15829, 10, -4 },
              { 12259, 10, -4 },
              { 16455, 10, -4 },
              { 3953, 10, -4 },
              { 16038, 10, -4 },
              { 1429, 10, -4 },
              { -14289, 10, -4 },
              { -9406, 10, -4 },
              { 7103, 10, -4 },
              { -14972, 10, -4 },
              { -794, 10, -3 },
              { 8642, 10, -4 },
              { -7631, 10, -4 },
              { 7713, 10, -4 },
              { -21789, 10, -4 },
              { -17293, 10, -4 },
              { -21698, 10, -4 },
              { -20099, 10, -4 },
              { -7476, 10, -4 },
              { 13749, 10, -4 },
              { 55, 10, -4 },
              { 5736, 10, -4 },
              { -10779, 10, -4 },
              { 6001, 10, -4 },
              { -8551, 10, -4 },
              { 3441, 10, -4 },
              { 4167, 10, -4 },
              { 18619, 10, -4 },
              { 7253, 10, -4 },
              { -16337, 10, -4 },
              { -16632, 10, -4 },
              { 1851, 10, -3 },
              { 6162, 10, -4 },
              { -22661, 10, -4 },
              { -15022, 10, -4 },
              { 3974, 10, -4 },
              { -3148, 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 "00010D5800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 721104, 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 { 40695, 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 18410014334202697584",
                  "10299344 5 17822008701407446130",
                  "10533779 47 17417824954008866314",
                  "10674148 151 18334572460944494674",
                  "11315181 36 18343021094648073256",
                  "11456790 92 15554449621562808386",
                  "11524674 6 17131830997049796087",
                  "12089408 11 17530964666568407536",
                  "12104220 1 18060423487065274161",
                  "12645989 146 18339076120548874255",
                  "13673619 4 18343581846301133344",
                  "13685833 64 17989207049829704426",
                  "13885169 127 18272933795630197112",
                  "13914758 101 15195572286326147122",
                  "14251764 18 17821444655915708498",
                  "14344974 204 17914893377453486359",
                  "14856354 85 17749110023971843875",
                  "15131766 46 15049446212175139368",
                  "15183329 4 18335983095655406242",
                  "15301273 46 18060700585422362530",
                  "15419008 47 18060131034031128064",
                  "15461852 350 18040720255605851844",
                  "15510794 2 18060700593463891990",
                  "15849732 13 18343581854684768084",
                  "16087824 20 18263922151638900765",
                  "18335252 98 18410013213501251630",
                  "18608769 82 18411697690820908350",
                  "18643901 69 18335422365720041918",
                  "19301679 30 15482124765564888766",
                  "19315958 150 17561075948363437280",
                  "20105231 36 18409451396791813154",
                  "21150785 3 16515402971649327450",
                  "21267235 1 18408041827063374656",
                  "21360443 120 17240480282468290090",
                  "21781051 124 18271536381261165174",
                  "21792961 116 17917428683983860512",
                  "232437 2 18334293155385457186",
                  "23559900 14 18269827769866339392",
                  "23569917 315 18197217156415047519",
                  "246663 6 18411983563780566730",
                  "249057 3 17531250582488541988",
                  "3004659 81 18113615707933224608",
                  "3178227 256 17489587875098929718",
                  "335352 9 18334851715449447669",
                  "3383291 50 18411980290894856706",
                  "437815 12 18060699490475091520",
                  "44802255 64 13479124718950212803",
                  "5381727 24 16487254396780416543",
                  "54039377 194 17895198839888358179",
                  "636775 8 18113625611526754098",
                  "67123 10 18334575751190057992"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59391, 10, -2 },
                  { 2821, 10, -2 },
                  { 203, 10, -2 },
                  { 103, 10, -2 },
                  { 4507, 10, -2 },
                  { 32, 10, -2 },
                  { -19, 10, -2 },
                  { -1109, 10, -2 },
                  { -47, 10, -2 },
                  { -299, 10, -2 },
                  { -5, 10, -2 },
                  { 122, 10, -2 },
                  { -3, 10, -2 },
                  { 157, 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 { 1263479, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3275, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              12,
              4,
              15,
              7,
              9,
              3,
              10,
              14,
              6,
              11,
              19,
              8,
              2,
              16,
              13,
              18,
              17,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.43",
          "10 0.28",
          "13 0.14",
          "17 0.14",
          "18 -0.28",
          "2 -0.53",
          "20 0.06",
          "21 0.09",
          "22 0.49",
          "23 0.66",
          "24 0.06",
          "3 -0.57",
          "4 -0.57",
          "57 0.45"
        }
      },
      {
        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 { 78, 10, -1 }
      },
      {
        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 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "5 26 27 28 29 30 rings",
          "5 5 6 10 11 14 rings",
          "6 13 18 19 20 21 22 rings",
          "6 5 6 7 8 9 12 rings",
          "6 7 8 13 15 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 31
    }
  }
}