PC-Compounds ::= {
  {
    id {
      id cid 6675
    },
    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,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        34,
        34,
        34,
        35,
        35
      },
      aid2 {
        6,
        7,
        8,
        35,
        16,
        65,
        20,
        68,
        29,
        72,
        33,
        80,
        33,
        34,
        75,
        11,
        15,
        16,
        24,
        12,
        19,
        36,
        13,
        20,
        37,
        14,
        17,
        38,
        18,
        23,
        27,
        21,
        25,
        39,
        17,
        40,
        41,
        42,
        22,
        26,
        43,
        21,
        44,
        45,
        22,
        46,
        47,
        48,
        49,
        50,
        28,
        51,
        52,
        53,
        54,
        55,
        30,
        31,
        56,
        29,
        57,
        58,
        59,
        60,
        61,
        29,
        62,
        63,
        64,
        32,
        66,
        67,
        69,
        70,
        71,
        33,
        73,
        74,
        35,
        76,
        77,
        78,
        79
      },
      order {
        single,
        double,
        double,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 15,
        bottom 16,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 19,
        bottom 12,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 13,
        bottom 20,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 14,
        bottom 17,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 13,
        top 23,
        bottom 18,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 10,
        top 25,
        bottom 21,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 17,
        bottom 10,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 14,
        top 26,
        bottom 22,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 3,
        top 12,
        bottom 22,
        below 46,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 15,
        top 30,
        bottom 31,
        below 56,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 4,
        top 26,
        bottom 28,
        below 64,
        parity clockwise,
        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,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80
        },
        conformers {
          {
            x {
              { -66381, 10, -4 },
              { 10939, 10, -4 },
              { 24583, 10, -4 },
              { 58628, 10, -4 },
              { -58064, 10, -4 },
              { -73042, 10, -4 },
              { -707, 10, -2 },
              { -52333, 10, -4 },
              { -58613, 10, -4 },
              { 7797, 10, -4 },
              { 1162, 10, -3 },
              { 26583, 10, -4 },
              { 34856, 10, -4 },
              { 50375, 10, -4 },
              { -7527, 10, -4 },
              { 15446, 10, -4 },
              { 30662, 10, -4 },
              { 5355, 10, -3 },
              { 1505, 10, -4 },
              { 30006, 10, -4 },
              { -11359, 10, -4 },
              { 45074, 10, -4 },
              { 58794, 10, -4 },
              { 10983, 10, -4 },
              { -15863, 10, -4 },
              { 52479, 10, -4 },
              { 55271, 10, -4 },
              { 57252, 10, -4 },
              { 60886, 10, -4 },
              { -30724, 10, -4 },
              { -14748, 10, -4 },
              { -37691, 10, -4 },
              { -52475, 10, -4 },
              { -72635, 10, -4 },
              { -75137, 10, -4 },
              { 9365, 10, -4 },
              { 29177, 10, -4 },
              { 32097, 10, -4 },
              { -9452, 10, -4 },
              { 13831, 10, -4 },
              { 35334, 10, -4 },
              { 34489, 10, -4 },
              { 64048, 10, -4 },
              { -122, 10, -4 },
              { 4822, 10, -4 },
              { 25211, 10, -4 },
              { -14861, 10, -4 },
              { -19175, 10, -4 },
              { 47072, 10, -4 },
              { 48439, 10, -4 },
              { 69434, 10, -4 },
              { 56546, 10, -4 },
              { 8925, 10, -4 },
              { 21506, 10, -4 },
              { 5137, 10, -4 },
              { -12458, 10, -4 },
              { 42132, 10, -4 },
              { 55673, 10, -4 },
              { 49882, 10, -4 },
              { 54309, 10, -4 },
              { 65884, 10, -4 },
              { 63738, 10, -4 },
              { 47055, 10, -4 },
              { 71545, 10, -4 },
              { 15896, 10, -4 },
              { -3203, 10, -3 },
              { -35911, 10, -4 },
              { 26655, 10, -4 },
              { -22585, 10, -4 },
              { -5288, 10, -4 },
              { -15547, 10, -4 },
              { 60998, 10, -4 },
              { -33139, 10, -4 },
              { -37021, 10, -4 },
              { -5307, 10, -3 },
              { -75969, 10, -4 },
              { -78227, 10, -4 },
              { -85806, 10, -4 },
              { -71992, 10, -4 },
              { -70332, 10, -4 }
            },
            y {
              { 26058, 10, -4 },
              { -904, 10, -3 },
              { 2259, 10, -3 },
              { 31997, 10, -4 },
              { -19982, 10, -4 },
              { 34949, 10, -4 },
              { 31419, 10, -4 },
              { 23988, 10, -4 },
              { -2685, 10, -4 },
              { -1643, 10, -3 },
              { -281, 10, -3 },
              { -1683, 10, -4 },
              { -36, 10, -2 },
              { -258, 10, -3 },
              { -14308, 10, -4 },
              { -18155, 10, -4 },
              { -16458, 10, -4 },
              { 11123, 10, -4 },
              { -1064, 10, -4 },
              { 11569, 10, -4 },
              { -7594, 10, -4 },
              { 13444, 10, -4 },
              { -3682, 10, -4 },
              { -28553, 10, -4 },
              { -26677, 10, -4 },
              { 23089, 10, -4 },
              { -14123, 10, -4 },
              { 8185, 10, -4 },
              { 21173, 10, -4 },
              { -24914, 10, -4 },
              { -30242, 10, -4 },
              { -13852, 10, -4 },
              { -12767, 10, -4 },
              { 563, 10, -4 },
              { 11053, 10, -4 },
              { 5081, 10, -4 },
              { -9666, 10, -4 },
              { 4724, 10, -4 },
              { -6785, 10, -4 },
              { -28193, 10, -4 },
              { -16334, 10, -4 },
              { -25297, 10, -4 },
              { 10878, 10, -4 },
              { 9488, 10, -4 },
              { -6081, 10, -4 },
              { 11678, 10, -4 },
              { -14776, 10, -4 },
              { -51, 10, -4 },
              { 23529, 10, -4 },
              { 6497, 10, -4 },
              { -4427, 10, -4 },
              { -12946, 10, -4 },
              { -3801, 10, -3 },
              { -2897, 10, -3 },
              { -28517, 10, -4 },
              { -35292, 10, -4 },
              { 2495, 10, -3 },
              { 32281, 10, -4 },
              { -14679, 10, -4 },
              { -23854, 10, -4 },
              { -12877, 10, -4 },
              { 6854, 10, -4 },
              { 8711, 10, -4 },
              { 21137, 10, -4 },
              { -10916, 10, -4 },
              { -23262, 10, -4 },
              { -34403, 10, -4 },
              { 30679, 10, -4 },
              { -37324, 10, -4 },
              { -3524, 10, -3 },
              { -2149, 10, -3 },
              { 402, 10, -2 },
              { -4089, 10, -4 },
              { -15791, 10, -4 },
              { 2783, 10, -4 },
              { 4123, 10, -4 },
              { -8552, 10, -4 },
              { 1347, 10, -3 },
              { 747, 10, -3 },
              { 32468, 10, -4 }
            },
            z {
              { -939, 10, -4 },
              { -20644, 10, -4 },
              { 12092, 10, -4 },
              { -22641, 10, -4 },
              { 5794, 10, -4 },
              { 11004, 10, -4 },
              { -13716, 10, -4 },
              { 2071, 10, -4 },
              { -9712, 10, -4 },
              { 265, 10, -3 },
              { 8904, 10, -4 },
              { 12221, 10, -4 },
              { -936, 10, -4 },
              { 1737, 10, -4 },
              { 1469, 10, -4 },
              { -10629, 10, -4 },
              { -867, 10, -3 },
              { 8601, 10, -4 },
              { 20223, 10, -4 },
              { 19305, 10, -4 },
              { 14858, 10, -4 },
              { 21272, 10, -4 },
              { -11321, 10, -4 },
              { 11827, 10, -4 },
              { -1557, 10, -4 },
              { -109, 10, -3 },
              { 10891, 10, -4 },
              { -20734, 10, -4 },
              { -13673, 10, -4 },
              { 2171, 10, -4 },
              { -16426, 10, -4 },
              { -576, 10, -3 },
              { -2421, 10, -4 },
              { -8442, 10, -4 },
              { 2222, 10, -4 },
              { 1548, 10, -4 },
              { 19241, 10, -4 },
              { -7551, 10, -4 },
              { -632, 10, -3 },
              { -14656, 10, -4 },
              { -18579, 10, -4 },
              { -3476, 10, -4 },
              { 11889, 10, -4 },
              { 22642, 10, -4 },
              { 29383, 10, -4 },
              { 29166, 10, -4 },
              { 22349, 10, -4 },
              { 13518, 10, -4 },
              { 25112, 10, -4 },
              { 29065, 10, -4 },
              { -8649, 10, -4 },
              { -16713, 10, -4 },
              { 6689, 10, -4 },
              { 14756, 10, -4 },
              { 21077, 10, -4 },
              { 4271, 10, -4 },
              { -4127, 10, -4 },
              { 399, 10, -3 },
              { 20375, 10, -4 },
              { 5969, 10, -4 },
              { 13364, 10, -4 },
              { -29482, 10, -4 },
              { -24734, 10, -4 },
              { -11104, 10, -4 },
              { -28794, 10, -4 },
              { 12918, 10, -4 },
              { 198, 10, -4 },
              { 17073, 10, -4 },
              { -19353, 10, -4 },
              { -18585, 10, -4 },
              { -22951, 10, -4 },
              { -17987, 10, -4 },
              { -3847, 10, -4 },
              { -16523, 10, -4 },
              { -1624, 10, -3 },
              { -18246, 10, -4 },
              { -6074, 10, -4 },
              { 2577, 10, -4 },
              { 12079, 10, -4 },
              { 20155, 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 "00001A1300000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 106844, 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 { 8645, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10190206 1 17918004870552040448",
                  "10554248 39 18340194233163376358",
                  "11475781 23 17917421038863095816",
                  "1200032 147 17603591863580233900",
                  "12717326 120 8790610342538369840",
                  "13782708 43 10087649186466268503",
                  "13944108 23 17768811962508251801",
                  "14347329 18 18270950281502343611",
                  "14664723 55 18339930303871757285",
                  "15082195 135 18272660064701287976",
                  "15183329 4 17060342941782503547",
                  "15475509 35 10159431885976377676",
                  "15510800 12 10159396770746070373",
                  "15840311 113 17894628158345107391",
                  "16728433 281 18271254845638727209",
                  "16992727 255 18413673499919702345",
                  "16994733 274 18186801430274919056",
                  "20691028 202 18408881828736172757",
                  "20715895 44 18060132163190476506",
                  "21033648 29 18337663243258249066",
                  "21424621 283 18187085048936397019",
                  "21792965 106 18272083903170320504",
                  "21859007 373 18129928036039908672",
                  "22122407 14 17750243671340292541",
                  "22149856 69 12901815070033280799",
                  "23559900 14 16772119262054538010",
                  "23569914 152 17056979363550143470",
                  "255183 313 14490193838779282531",
                  "2838139 119 18201426000582800183",
                  "3418910 222 18042413607277696381",
                  "3918712 181 18333444357371931981",
                  "4058900 60 18411422782913146635",
                  "4093350 32 17458341962209047730",
                  "4144715 1 18188217610095202115",
                  "4173938 188 16443633497994411131",
                  "5718773 13 9799687091768600893",
                  "6328613 192 18333733550145689333",
                  "9962374 69 12463579465793409244",
                  "9980921 221 17774460320685231937"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67807, 10, -2 },
                  { 2099, 10, -2 },
                  { 382, 10, -2 },
                  { 195, 10, -2 },
                  { 3063, 10, -2 },
                  { 159, 10, -2 },
                  { 16, 10, -2 },
                  { 1929, 10, -2 },
                  { 552, 10, -2 },
                  { 401, 10, -2 },
                  { 68, 10, -2 },
                  { -263, 10, -2 },
                  { 58, 10, -2 },
                  { -108, 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 { 1397667, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3924, 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 {
              3,
              10,
              61,
              16,
              19,
              14,
              76,
              11,
              64,
              50,
              42,
              20,
              33,
              47,
              38,
              25,
              63,
              74,
              2,
              66,
              77,
              30,
              56,
              69,
              58,
              6,
              48,
              36,
              17,
              26,
              13,
              27,
              54,
              21,
              29,
              79,
              71,
              32,
              23,
              41,
              18,
              35,
              8,
              28,
              52,
              51,
              39,
              34,
              80,
              43,
              65,
              68,
              78,
              57,
              40,
              49,
              15,
              72,
              22,
              55,
              31,
              9,
              4,
              53,
              75,
              46,
              12,
              62,
              73,
              67,
              37,
              7,
              5,
              1,
              45,
              60,
              24,
              44,
              59,
              70
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 1.38",
          "16 0.28",
          "2 -0.68",
          "20 0.28",
          "29 0.28",
          "3 -0.68",
          "32 0.06",
          "33 0.57",
          "34 0.3",
          "35 0.11",
          "4 -0.68",
          "5 -0.57",
          "6 -0.68",
          "65 0.4",
          "68 0.4",
          "7 -0.65",
          "72 0.4",
          "75 0.37",
          "8 -0.65",
          "80 0.5",
          "9 -0.73"
        }
      },
      {
        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 { 102, 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 {
          "17",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 31 hydrophobe",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "4 1 6 7 8 anion",
          "5 10 11 15 19 21 rings",
          "6 10 11 12 13 16 17 rings",
          "6 12 13 14 18 20 22 rings",
          "6 14 18 23 26 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 11,
      atom-chiral-def 11,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}