PC-Compounds ::= {
  {
    id {
      id cid 9403
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29
      },
      aid2 {
        8,
        20,
        20,
        22,
        65,
        5,
        8,
        9,
        14,
        6,
        10,
        30,
        7,
        13,
        31,
        11,
        15,
        32,
        12,
        33,
        11,
        34,
        35,
        12,
        36,
        37,
        38,
        39,
        40,
        41,
        16,
        42,
        43,
        44,
        45,
        46,
        17,
        18,
        17,
        47,
        48,
        19,
        21,
        49,
        22,
        50,
        23,
        22,
        51,
        25,
        52,
        53,
        25,
        26,
        27,
        54,
        55,
        56,
        28,
        57,
        58,
        29,
        59,
        60,
        29,
        61,
        62,
        63,
        64
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 8,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 10,
        bottom 6,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 13,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 15,
        bottom 11,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 12,
        bottom 4,
        below 33,
        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
        },
        conformers {
          {
            x {
              { 26754, 10, -4 },
              { 40267, 10, -4 },
              { -79864, 10, -4 },
              { 2881, 10, -4 },
              { -5367, 10, -4 },
              { -1886, 10, -3 },
              { -27127, 10, -4 },
              { 15657, 10, -4 },
              { -4907, 10, -4 },
              { 4472, 10, -4 },
              { -19111, 10, -4 },
              { 18047, 10, -4 },
              { -26888, 10, -4 },
              { 6234, 10, -4 },
              { -41083, 10, -4 },
              { -39527, 10, -4 },
              { -46933, 10, -4 },
              { -48792, 10, -4 },
              { -59931, 10, -4 },
              { 38642, 10, -4 },
              { -61727, 10, -4 },
              { -67282, 10, -4 },
              { 49414, 10, -4 },
              { 55874, 10, -4 },
              { 60789, 10, -4 },
              { 67014, 10, -4 },
              { 50157, 10, -4 },
              { 61066, 10, -4 },
              { 50133, 10, -4 },
              { -7511, 10, -4 },
              { -1725, 10, -3 },
              { -28823, 10, -4 },
              { 13808, 10, -4 },
              { -5759, 10, -4 },
              { 465, 10, -4 },
              { 1898, 10, -4 },
              { 4776, 10, -4 },
              { -18613, 10, -4 },
              { -24305, 10, -4 },
              { 25602, 10, -4 },
              { 21477, 10, -4 },
              { -21021, 10, -4 },
              { -29562, 10, -4 },
              { 12112, 10, -4 },
              { -2686, 10, -4 },
              { 12118, 10, -4 },
              { -36818, 10, -4 },
              { -4615, 10, -3 },
              { -44929, 10, -4 },
              { -6434, 10, -3 },
              { -67355, 10, -4 },
              { 53238, 10, -4 },
              { 45099, 10, -4 },
              { 4829, 10, -3 },
              { 65351, 10, -4 },
              { 68599, 10, -4 },
              { 75864, 10, -4 },
              { 70104, 10, -4 },
              { 40089, 10, -4 },
              { 56598, 10, -4 },
              { 68724, 10, -4 },
              { 56681, 10, -4 },
              { 40425, 10, -4 },
              { 51881, 10, -4 },
              { -83461, 10, -4 }
            },
            y {
              { -12667, 10, -4 },
              { -23126, 10, -4 },
              { 12799, 10, -4 },
              { -7314, 10, -4 },
              { -6466, 10, -4 },
              { 381, 10, -4 },
              { -8009, 10, -4 },
              { -13866, 10, -4 },
              { -15898, 10, -4 },
              { -586, 10, -4 },
              { -10434, 10, -4 },
              { -6571, 10, -4 },
              { 1772, 10, -4 },
              { 6363, 10, -4 },
              { -2148, 10, -4 },
              { 9916, 10, -4 },
              { 5939, 10, -4 },
              { -5344, 10, -4 },
              { 10993, 10, -4 },
              { -17753, 10, -4 },
              { -333, 10, -4 },
              { 7875, 10, -4 },
              { -15679, 10, -4 },
              { 6928, 10, -4 },
              { -6934, 10, -4 },
              { 16139, 10, -4 },
              { 14708, 10, -4 },
              { 30133, 10, -4 },
              { 29185, 10, -4 },
              { -16713, 10, -4 },
              { 10483, 10, -4 },
              { -17934, 10, -4 },
              { -24533, 10, -4 },
              { -26185, 10, -4 },
              { -16538, 10, -4 },
              { -3275, 10, -4 },
              { 10351, 10, -4 },
              { -1152, 10, -4 },
              { -1772, 10, -3 },
              { 1325, 10, -4 },
              { -136, 10, -2 },
              { 6748, 10, -4 },
              { -8151, 10, -4 },
              { 4952, 10, -4 },
              { 12011, 10, -4 },
              { 12799, 10, -4 },
              { 20512, 10, -4 },
              { 896, 10, -3 },
              { -11867, 10, -4 },
              { 17406, 10, -4 },
              { -2974, 10, -4 },
              { -25592, 10, -4 },
              { -11514, 10, -4 },
              { 6264, 10, -4 },
              { -11667, 10, -4 },
              { -6301, 10, -4 },
              { 15316, 10, -4 },
              { 13885, 10, -4 },
              { 11456, 10, -4 },
              { 1375, 10, -3 },
              { 37486, 10, -4 },
              { 33275, 10, -4 },
              { 31713, 10, -4 },
              { 36138, 10, -4 },
              { 9614, 10, -4 }
            },
            z {
              { -4938, 10, -4 },
              { 10564, 10, -4 },
              { -796, 10, -3 },
              { -1835, 10, -4 },
              { 11163, 10, -4 },
              { 8997, 10, -4 },
              { -1215, 10, -4 },
              { 3751, 10, -4 },
              { -11878, 10, -4 },
              { 21239, 10, -4 },
              { -14287, 10, -4 },
              { 17116, 10, -4 },
              { 21945, 10, -4 },
              { -8313, 10, -4 },
              { -3177, 10, -4 },
              { 19349, 10, -4 },
              { 6815, 10, -4 },
              { -14494, 10, -4 },
              { 5015, 10, -4 },
              { -306, 10, -4 },
              { -16111, 10, -4 },
              { -6384, 10, -4 },
              { -10707, 10, -4 },
              { -1713, 10, -4 },
              { -5491, 10, -4 },
              { 3164, 10, -4 },
              { -13522, 10, -4 },
              { 1935, 10, -4 },
              { -8722, 10, -4 },
              { 14638, 10, -4 },
              { 5019, 10, -4 },
              { 3244, 10, -4 },
              { 5656, 10, -4 },
              { -8136, 10, -4 },
              { -21418, 10, -4 },
              { 31534, 10, -4 },
              { 20643, 10, -4 },
              { -20106, 10, -4 },
              { -20618, 10, -4 },
              { 16331, 10, -4 },
              { 24791, 10, -4 },
              { 29747, 10, -4 },
              { 25801, 10, -4 },
              { -1746, 10, -3 },
              { -11144, 10, -4 },
              { -1697, 10, -4 },
              { 1843, 10, -3 },
              { 28039, 10, -4 },
              { -22268, 10, -4 },
              { 12621, 10, -4 },
              { -25026, 10, -4 },
              { -13406, 10, -4 },
              { -19874, 10, -4 },
              { 6196, 10, -4 },
              { 3292, 10, -4 },
              { -13165, 10, -4 },
              { -3266, 10, -4 },
              { 13417, 10, -4 },
              { -16308, 10, -4 },
              { -22351, 10, -4 },
              { -732, 10, -4 },
              { 11477, 10, -4 },
              { -43, 10, -2 },
              { -16993, 10, -4 },
              { -16418, 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 "000024BB00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 81756, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35621, 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 {
                  "10 15 14057011511384458263",
                  "10319926 262 15068339021115653504",
                  "10638233 991 18411700967511676969",
                  "10673678 19 18343304803482323630",
                  "10906281 52 17417545643927398143",
                  "11007060 377 18260832639780962459",
                  "11101153 10 18412831270082316817",
                  "11112241 14 18041565857209531264",
                  "117089 54 8068380724092312904",
                  "11719270 70 13695864809675707521",
                  "12236239 1 18201720643406942614",
                  "12422481 6 13623516966327843074",
                  "12839892 36 13695860450695306802",
                  "13165053 68 18120374522026645183",
                  "13617811 41 16559032683576323304",
                  "13668630 136 12175618482221237789",
                  "13690498 29 16986867093392643759",
                  "13782708 43 12391515278083986813",
                  "14251757 52 18408599245452418061",
                  "14556957 393 17846787277992335553",
                  "14767858 380 17489588960876400993",
                  "15082195 135 17346599690525586442",
                  "15131766 46 18265044915944934220",
                  "15183329 4 17132119051984637488",
                  "15276724 80 18337952285819739789",
                  "15352257 5 11527943469593400309",
                  "15840311 113 18409170999809130997",
                  "16079462 125 17313105250064378523",
                  "16728300 4 10809879922131758976",
                  "18335252 114 18412548696210357940",
                  "20157964 124 18410014334381740238",
                  "20511986 3 18131063875039215468",
                  "20554085 129 16370719331709156169",
                  "20715895 44 18335421314059890968",
                  "20771845 171 17417819409063000926",
                  "21033648 29 16950288424584507114",
                  "21150785 3 18130784577362867511",
                  "21267235 1 16773788200704711487",
                  "21298829 104 18341898541233371504",
                  "21781051 124 16988277694587712271",
                  "21792934 111 14274003395828593879",
                  "22122407 14 18336278846344377385",
                  "23522609 53 17202227181994690257",
                  "23559900 14 16702004405872395971",
                  "23569914 2 17318121222179885524",
                  "249057 25 17775013332431690866",
                  "249057 3 18341335518502740542",
                  "255183 451 17913497836074972590",
                  "2838139 119 18409454673783099592",
                  "3004659 81 17489298672632392403",
                  "335352 9 16845565389286638433",
                  "34797466 226 18342742888151926950",
                  "394071 54 18260834808612527980",
                  "397830 11 17822869687251456491",
                  "4093350 32 18260264114226371310",
                  "4340502 62 16081366341242521674",
                  "4760202 170 18335690625458027557",
                  "5265222 85 18411979200622061879",
                  "58902169 19 18273210898488190222",
                  "6328613 192 18272650155958093245",
                  "6898599 12 18128818740724909518",
                  "70634741 139 18338233890584608447",
                  "7237137 82 17203612575087902745"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5792, 10, -1 },
                  { 1939, 10, -2 },
                  { 226, 10, -2 },
                  { 181, 10, -2 },
                  { 353, 10, -2 },
                  { 89, 10, -2 },
                  { -62, 10, -2 },
                  { 1084, 10, -2 },
                  { 652, 10, -2 },
                  { -473, 10, -2 },
                  { 35, 10, -2 },
                  { 129, 10, -2 },
                  { 3, 10, -2 },
                  { -125, 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 { 1244173, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 319, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              14,
              34,
              45,
              36,
              37,
              22,
              49,
              42,
              29,
              28,
              33,
              56,
              55,
              26,
              40,
              16,
              52,
              41,
              47,
              25,
              10,
              19,
              39,
              48,
              51,
              20,
              13,
              1,
              18,
              24,
              31,
              27,
              23,
              38,
              35,
              54,
              6,
              50,
              17,
              7,
              46,
              8,
              3,
              5,
              32,
              43,
              12,
              21,
              9,
              44,
              4,
              11,
              30,
              53,
              15
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.43",
          "15 -0.14",
          "16 0.14",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.66",
          "21 -0.15",
          "22 0.08",
          "23 0.06",
          "3 -0.53",
          "49 0.15",
          "50 0.15",
          "51 0.15",
          "65 0.45",
          "7 0.14",
          "8 0.28"
        }
      },
      {
        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 { 74, 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 {
          "7",
          "1 2 acceptor",
          "1 3 donor",
          "5 24 26 27 28 29 rings",
          "5 4 5 8 10 12 rings",
          "6 15 17 18 19 21 22 rings",
          "6 4 5 6 7 9 11 rings",
          "6 6 7 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}